Starting phenix.real_space_refine on Tue May 13 05:10:44 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8vqb_43437/05_2025/8vqb_43437.cif Found real_map, /net/cci-nas-00/data/ceres_data/8vqb_43437/05_2025/8vqb_43437.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8vqb_43437/05_2025/8vqb_43437.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8vqb_43437/05_2025/8vqb_43437.map" model { file = "/net/cci-nas-00/data/ceres_data/8vqb_43437/05_2025/8vqb_43437.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8vqb_43437/05_2025/8vqb_43437.cif" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.092 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 66 5.16 5 C 6204 2.51 5 N 1626 2.21 5 O 1782 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 63 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 9678 Number of models: 1 Model: "" Number of chains: 18 Chain: "A" Number of atoms: 3086 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3086 Classifications: {'peptide': 432} Incomplete info: {'truncation_to_alanine': 97} Link IDs: {'PTRANS': 22, 'TRANS': 409} Chain breaks: 2 Unresolved non-hydrogen bonds: 250 Unresolved non-hydrogen angles: 310 Unresolved non-hydrogen dihedrals: 190 Unresolved non-hydrogen chiralities: 30 Planarities with less than four sites: {'GLN:plan1': 6, 'GLU:plan': 8, 'ASN:plan1': 2, 'ARG:plan': 1, 'ASP:plan': 13} Unresolved non-hydrogen planarities: 106 Chain: "B" Number of atoms: 3086 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3086 Classifications: {'peptide': 432} Incomplete info: {'truncation_to_alanine': 97} Link IDs: {'PTRANS': 22, 'TRANS': 409} Chain breaks: 2 Unresolved non-hydrogen bonds: 250 Unresolved non-hydrogen angles: 310 Unresolved non-hydrogen dihedrals: 190 Unresolved non-hydrogen chiralities: 30 Planarities with less than four sites: {'GLN:plan1': 6, 'GLU:plan': 8, 'ASN:plan1': 2, 'ARG:plan': 1, 'ASP:plan': 13} Unresolved non-hydrogen planarities: 106 Chain: "C" Number of atoms: 3086 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3086 Classifications: {'peptide': 432} Incomplete info: {'truncation_to_alanine': 97} Link IDs: {'PTRANS': 22, 'TRANS': 409} Chain breaks: 2 Unresolved non-hydrogen bonds: 250 Unresolved non-hydrogen angles: 310 Unresolved non-hydrogen dihedrals: 190 Unresolved non-hydrogen chiralities: 30 Planarities with less than four sites: {'GLN:plan1': 6, 'GLU:plan': 8, 'ASN:plan1': 2, 'ARG:plan': 1, 'ASP:plan': 13} Unresolved non-hydrogen planarities: 106 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Time building chain proxies: 7.55, per 1000 atoms: 0.78 Number of scatterers: 9678 At special positions: 0 Unit cell: (87.672, 88.515, 134.037, 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 66 16.00 O 1782 8.00 N 1626 7.00 C 6204 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=21, symmetry=0 Simple disulfide: pdb=" SG CYS A 707 " - pdb=" SG CYS B 883 " distance=2.04 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.17 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.08 Simple disulfide: pdb=" SG CYS A 840 " - pdb=" SG CYS A 851 " distance=2.03 Simple disulfide: pdb=" SG CYS A 883 " - pdb=" SG CYS C 707 " distance=2.04 Simple disulfide: pdb=" SG CYS A 970 " - pdb=" SG CYS A 999 " distance=2.02 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.02 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 707 " - pdb=" SG CYS C 883 " distance=2.04 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.17 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.08 Simple disulfide: pdb=" SG CYS B 840 " - pdb=" SG CYS B 851 " distance=2.03 Simple disulfide: pdb=" SG CYS B 970 " - pdb=" SG CYS B 999 " distance=2.02 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.02 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.17 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.08 Simple disulfide: pdb=" SG CYS C 840 " - pdb=" SG CYS C 851 " distance=2.03 Simple disulfide: pdb=" SG CYS C 970 " - pdb=" SG CYS C 999 " distance=2.02 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.02 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " NAG-ASN " NAG A1301 " - " ASN A 709 " " NAG A1302 " - " ASN A1074 " " NAG B1301 " - " ASN B 709 " " NAG B1302 " - " ASN B1074 " " NAG C1301 " - " ASN C 709 " " NAG C1302 " - " ASN C1074 " " NAG D 1 " - " ASN A 717 " " NAG E 1 " - " ASN A 801 " " NAG F 1 " - " ASN A1098 " " NAG G 1 " - " ASN A1134 " " NAG H 1 " - " ASN B 717 " " NAG I 1 " - " ASN B 801 " " NAG J 1 " - " ASN B1098 " " NAG K 1 " - " ASN B1134 " " NAG L 1 " - " ASN C 717 " " NAG M 1 " - " ASN C 801 " " NAG N 1 " - " ASN C1098 " " NAG O 1 " - " ASN C1134 " Time building additional restraints: 2.95 Conformation dependent library (CDL) restraints added in 1.1 seconds 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2442 Finding SS restraints... Secondary structure from input PDB file: 51 helices and 12 sheets defined 51.9% alpha, 14.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.13 Creating SS restraints... Processing helix chain 'A' and resid 737 through 744 Processing helix chain 'A' and resid 746 through 755 removed outlier: 3.540A pdb=" N LEU A 754 " --> pdb=" O SER A 750 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLN A 755 " --> pdb=" O ASN A 751 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.853A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 811 through 815 Processing helix chain 'A' and resid 816 through 824 Processing helix chain 'A' and resid 834 through 841 Processing helix chain 'A' and resid 849 through 853 Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 897 through 907 Processing helix chain 'A' and resid 908 through 910 No H-bonds generated for 'chain 'A' and resid 908 through 910' Processing helix chain 'A' and resid 913 through 919 removed outlier: 3.556A pdb=" N TYR A 917 " --> pdb=" O GLN A 913 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 removed outlier: 3.778A pdb=" N ILE A 934 " --> pdb=" O ALA A 930 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N GLN A 935 " --> pdb=" O ILE A 931 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ASP A 936 " --> pdb=" O GLY A 932 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 966 removed outlier: 4.071A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU A 966 " --> pdb=" O LEU A 962 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 982 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.112A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1141 through 1146 Processing helix chain 'B' and resid 737 through 744 Processing helix chain 'B' and resid 746 through 755 removed outlier: 3.539A pdb=" N LEU B 754 " --> pdb=" O SER B 750 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLN B 755 " --> pdb=" O ASN B 751 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.853A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 811 through 815 Processing helix chain 'B' and resid 816 through 824 Processing helix chain 'B' and resid 834 through 841 Processing helix chain 'B' and resid 849 through 853 Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 890 Processing helix chain 'B' and resid 897 through 907 Processing helix chain 'B' and resid 908 through 910 No H-bonds generated for 'chain 'B' and resid 908 through 910' Processing helix chain 'B' and resid 913 through 919 removed outlier: 3.557A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 removed outlier: 3.778A pdb=" N ILE B 934 " --> pdb=" O ALA B 930 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLN B 935 " --> pdb=" O ILE B 931 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ASP B 936 " --> pdb=" O GLY B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 966 removed outlier: 4.072A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU B 966 " --> pdb=" O LEU B 962 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 982 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.112A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) Processing helix chain 'B' and resid 1141 through 1146 Processing helix chain 'C' and resid 737 through 744 Processing helix chain 'C' and resid 746 through 755 removed outlier: 3.539A pdb=" N LEU C 754 " --> pdb=" O SER C 750 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLN C 755 " --> pdb=" O ASN C 751 " (cutoff:3.500A) Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.853A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 811 through 815 Processing helix chain 'C' and resid 816 through 824 Processing helix chain 'C' and resid 834 through 841 Processing helix chain 'C' and resid 849 through 853 Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 886 through 890 Processing helix chain 'C' and resid 897 through 907 Processing helix chain 'C' and resid 908 through 910 No H-bonds generated for 'chain 'C' and resid 908 through 910' Processing helix chain 'C' and resid 913 through 919 removed outlier: 3.557A pdb=" N TYR C 917 " --> pdb=" O GLN C 913 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 941 removed outlier: 3.778A pdb=" N ILE C 934 " --> pdb=" O ALA C 930 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLN C 935 " --> pdb=" O ILE C 931 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ASP C 936 " --> pdb=" O GLY C 932 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 966 removed outlier: 4.072A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU C 966 " --> pdb=" O LEU C 962 " (cutoff:3.500A) Processing helix chain 'C' and resid 976 through 982 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.112A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1146 Processing sheet with id=AA1, first strand: chain 'A' and resid 711 through 715 removed outlier: 3.574A pdb=" N THR A1076 " --> pdb=" O SER A1097 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 718 through 728 removed outlier: 6.069A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.427A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.588A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 711 through 715 removed outlier: 3.573A pdb=" N THR B1076 " --> pdb=" O SER B1097 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 718 through 728 removed outlier: 6.069A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.428A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 4.588A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 711 through 715 removed outlier: 3.573A pdb=" N THR C1076 " --> pdb=" O SER C1097 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N PHE C1095 " --> pdb=" O ALA C1078 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 718 through 728 removed outlier: 6.069A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.427A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.588A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) 555 hydrogen bonds defined for protein. 1602 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: 2.93 Time building geometry restraints manager: 3.35 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 1671 1.32 - 1.44: 2472 1.44 - 1.57: 5625 1.57 - 1.70: 18 1.70 - 1.82: 90 Bond restraints: 9876 Sorted by residual: bond pdb=" CG ASP B 737 " pdb=" OD1 ASP B 737 " ideal model delta sigma weight residual 1.249 1.190 0.059 1.90e-02 2.77e+03 9.56e+00 bond pdb=" CG ASP A 737 " pdb=" OD1 ASP A 737 " ideal model delta sigma weight residual 1.249 1.191 0.058 1.90e-02 2.77e+03 9.45e+00 bond pdb=" CG ASP C 737 " pdb=" OD1 ASP C 737 " ideal model delta sigma weight residual 1.249 1.191 0.058 1.90e-02 2.77e+03 9.29e+00 bond pdb=" C5 NAG G 2 " pdb=" O5 NAG G 2 " ideal model delta sigma weight residual 1.413 1.471 -0.058 2.00e-02 2.50e+03 8.54e+00 bond pdb=" C5 NAG O 2 " pdb=" O5 NAG O 2 " ideal model delta sigma weight residual 1.413 1.471 -0.058 2.00e-02 2.50e+03 8.47e+00 ... (remaining 9871 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.69: 13275 3.69 - 7.38: 228 7.38 - 11.07: 6 11.07 - 14.76: 0 14.76 - 18.45: 3 Bond angle restraints: 13512 Sorted by residual: angle pdb=" C LEU B 861 " pdb=" N PRO B 862 " pdb=" CA PRO B 862 " ideal model delta sigma weight residual 119.66 126.16 -6.50 7.20e-01 1.93e+00 8.15e+01 angle pdb=" C LEU A 861 " pdb=" N PRO A 862 " pdb=" CA PRO A 862 " ideal model delta sigma weight residual 119.66 126.15 -6.49 7.20e-01 1.93e+00 8.12e+01 angle pdb=" C LEU C 861 " pdb=" N PRO C 862 " pdb=" CA PRO C 862 " ideal model delta sigma weight residual 119.66 126.15 -6.49 7.20e-01 1.93e+00 8.12e+01 angle pdb=" C PRO C 792 " pdb=" N PRO C 793 " pdb=" CA PRO C 793 " ideal model delta sigma weight residual 119.87 127.87 -8.00 1.04e+00 9.25e-01 5.91e+01 angle pdb=" C PRO B 792 " pdb=" N PRO B 793 " pdb=" CA PRO B 793 " ideal model delta sigma weight residual 119.87 127.85 -7.98 1.04e+00 9.25e-01 5.88e+01 ... (remaining 13507 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.56: 5999 17.56 - 35.13: 198 35.13 - 52.69: 49 52.69 - 70.25: 15 70.25 - 87.82: 12 Dihedral angle restraints: 6273 sinusoidal: 2505 harmonic: 3768 Sorted by residual: dihedral pdb=" CB CYS A 840 " pdb=" SG CYS A 840 " pdb=" SG CYS A 851 " pdb=" CB CYS A 851 " ideal model delta sinusoidal sigma weight residual 93.00 133.19 -40.19 1 1.00e+01 1.00e-02 2.27e+01 dihedral pdb=" CB CYS C 840 " pdb=" SG CYS C 840 " pdb=" SG CYS C 851 " pdb=" CB CYS C 851 " ideal model delta sinusoidal sigma weight residual 93.00 133.19 -40.19 1 1.00e+01 1.00e-02 2.27e+01 dihedral pdb=" CB CYS B 840 " pdb=" SG CYS B 840 " pdb=" SG CYS B 851 " pdb=" CB CYS B 851 " ideal model delta sinusoidal sigma weight residual 93.00 133.18 -40.18 1 1.00e+01 1.00e-02 2.27e+01 ... (remaining 6270 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.120: 1450 0.120 - 0.240: 191 0.240 - 0.360: 36 0.360 - 0.480: 0 0.480 - 0.601: 3 Chirality restraints: 1680 Sorted by residual: chirality pdb=" C1 NAG F 2 " pdb=" O4 NAG F 1 " pdb=" C2 NAG F 2 " pdb=" O5 NAG F 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.51 0.11 2.00e-02 2.50e+03 3.16e+01 chirality pdb=" C1 NAG N 2 " pdb=" O4 NAG N 1 " pdb=" C2 NAG N 2 " pdb=" O5 NAG N 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.51 0.11 2.00e-02 2.50e+03 2.87e+01 chirality pdb=" C1 NAG J 2 " pdb=" O4 NAG J 1 " pdb=" C2 NAG J 2 " pdb=" O5 NAG J 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.51 0.11 2.00e-02 2.50e+03 2.83e+01 ... (remaining 1677 not shown) Planarity restraints: 1755 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN C 709 " -0.063 2.00e-02 2.50e+03 6.39e-02 5.10e+01 pdb=" CG ASN C 709 " 0.034 2.00e-02 2.50e+03 pdb=" OD1 ASN C 709 " 0.008 2.00e-02 2.50e+03 pdb=" ND2 ASN C 709 " 0.097 2.00e-02 2.50e+03 pdb=" C1 NAG C1301 " -0.077 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 709 " 0.063 2.00e-02 2.50e+03 6.38e-02 5.09e+01 pdb=" CG ASN A 709 " -0.035 2.00e-02 2.50e+03 pdb=" OD1 ASN A 709 " -0.008 2.00e-02 2.50e+03 pdb=" ND2 ASN A 709 " -0.096 2.00e-02 2.50e+03 pdb=" C1 NAG A1301 " 0.076 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 709 " -0.063 2.00e-02 2.50e+03 6.37e-02 5.08e+01 pdb=" CG ASN B 709 " 0.034 2.00e-02 2.50e+03 pdb=" OD1 ASN B 709 " 0.008 2.00e-02 2.50e+03 pdb=" ND2 ASN B 709 " 0.097 2.00e-02 2.50e+03 pdb=" C1 NAG B1301 " -0.076 2.00e-02 2.50e+03 ... (remaining 1752 not shown) Histogram of nonbonded interaction distances: 2.56 - 3.02: 5658 3.02 - 3.49: 9468 3.49 - 3.96: 15085 3.96 - 4.43: 18290 4.43 - 4.90: 27819 Nonbonded interactions: 76320 Sorted by model distance: nonbonded pdb=" O SER A 975 " pdb=" OG SER A 975 " model vdw 2.555 3.040 nonbonded pdb=" O SER B 975 " pdb=" OG SER B 975 " model vdw 2.555 3.040 nonbonded pdb=" O SER C 975 " pdb=" OG SER C 975 " model vdw 2.556 3.040 nonbonded pdb=" OE1 GLN A 957 " pdb=" NH2 ARG B 765 " model vdw 2.564 3.120 nonbonded pdb=" NH2 ARG A 765 " pdb=" OE1 GLN C 957 " model vdw 2.565 3.120 ... (remaining 76315 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: 0.07 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' } 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: 3.870 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: 0.390 Check model and map are aligned: 0.070 Set scattering table: 0.100 Process input model: 26.860 Find NCS groups from input model: 0.480 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:13.310 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 45.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7099 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 : 0.012 0.136 9927 Z= 0.651 Angle : 1.306 18.449 13644 Z= 0.863 Chirality : 0.091 0.601 1680 Planarity : 0.005 0.032 1737 Dihedral : 10.783 87.817 3768 Min Nonbonded Distance : 2.555 Molprobity Statistics. All-atom Clashscore : 0.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 0.71 % Allowed : 1.07 % Favored : 98.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.21), residues: 1278 helix: 0.74 (0.20), residues: 582 sheet: 1.52 (0.34), residues: 153 loop : -0.55 (0.23), residues: 543 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.005 TRP C 886 HIS 0.003 0.001 HIS B1083 PHE 0.009 0.002 PHE C 888 TYR 0.042 0.005 TYR B 904 ARG 0.003 0.001 ARG C 765 Details of bonding type rmsd link_NAG-ASN : bond 0.05975 ( 18) link_NAG-ASN : angle 2.21489 ( 54) link_BETA1-4 : bond 0.06038 ( 12) link_BETA1-4 : angle 2.56810 ( 36) hydrogen bonds : bond 0.18658 ( 555) hydrogen bonds : angle 7.40341 ( 1602) SS BOND : bond 0.05594 ( 21) SS BOND : angle 3.18132 ( 42) covalent geometry : bond 0.01105 ( 9876) covalent geometry : angle 1.28574 (13512) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 175 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 169 time to evaluate : 0.967 Fit side-chains REVERT: A 751 ASN cc_start: 0.7572 (m-40) cc_final: 0.7213 (m110) REVERT: A 836 GLN cc_start: 0.6720 (mt0) cc_final: 0.6471 (mt0) REVERT: A 860 VAL cc_start: 0.6548 (t) cc_final: 0.6338 (p) REVERT: B 836 GLN cc_start: 0.6891 (mt0) cc_final: 0.6625 (mt0) REVERT: B 860 VAL cc_start: 0.6643 (t) cc_final: 0.6327 (p) REVERT: C 751 ASN cc_start: 0.7395 (m-40) cc_final: 0.7129 (m-40) REVERT: C 836 GLN cc_start: 0.6618 (mt0) cc_final: 0.6416 (mt0) REVERT: C 860 VAL cc_start: 0.6645 (t) cc_final: 0.6349 (p) outliers start: 6 outliers final: 5 residues processed: 175 average time/residue: 1.3042 time to fit residues: 242.9575 Evaluate side-chains 119 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 114 time to evaluate : 1.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain B residue 948 LEU Chi-restraints excluded: chain B residue 1098 ASN Chi-restraints excluded: chain C residue 948 LEU Chi-restraints excluded: chain C residue 1098 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 108 optimal weight: 0.6980 chunk 97 optimal weight: 0.5980 chunk 54 optimal weight: 0.9990 chunk 33 optimal weight: 0.1980 chunk 65 optimal weight: 3.9990 chunk 52 optimal weight: 0.7980 chunk 101 optimal weight: 1.9990 chunk 39 optimal weight: 0.4980 chunk 61 optimal weight: 0.5980 chunk 75 optimal weight: 0.8980 chunk 117 optimal weight: 0.6980 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 755 GLN A 872 GLN A 901 GLN A1088 HIS ** A1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1113 GLN B 755 GLN B1005 GLN C 755 GLN C 994 GLN ** C1101 HIS ** 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 = 0.3950 r_free = 0.3950 target = 0.175948 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3588 r_free = 0.3588 target = 0.141287 restraints weight = 9147.949| |-----------------------------------------------------------------------------| r_work (start): 0.3602 rms_B_bonded: 1.94 r_work: 0.3463 rms_B_bonded: 2.73 restraints_weight: 0.5000 r_work: 0.3320 rms_B_bonded: 4.52 restraints_weight: 0.2500 r_work (final): 0.3320 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7689 moved from start: 0.1907 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 9927 Z= 0.154 Angle : 0.675 8.535 13644 Z= 0.337 Chirality : 0.045 0.221 1680 Planarity : 0.006 0.091 1737 Dihedral : 5.584 49.843 1996 Min Nonbonded Distance : 2.623 Molprobity Statistics. All-atom Clashscore : 2.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Rotamer: Outliers : 3.10 % Allowed : 7.98 % Favored : 88.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.56 (0.23), residues: 1278 helix: 2.23 (0.22), residues: 594 sheet: 0.96 (0.32), residues: 183 loop : -0.39 (0.26), residues: 501 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP C1102 HIS 0.004 0.001 HIS C1048 PHE 0.012 0.002 PHE C1121 TYR 0.017 0.002 TYR C1067 ARG 0.008 0.001 ARG B1107 Details of bonding type rmsd link_NAG-ASN : bond 0.00861 ( 18) link_NAG-ASN : angle 3.86194 ( 54) link_BETA1-4 : bond 0.00755 ( 12) link_BETA1-4 : angle 2.06505 ( 36) hydrogen bonds : bond 0.05814 ( 555) hydrogen bonds : angle 5.29616 ( 1602) SS BOND : bond 0.00257 ( 21) SS BOND : angle 2.25423 ( 42) covalent geometry : bond 0.00325 ( 9876) covalent geometry : angle 0.61119 (13512) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 123 time to evaluate : 0.935 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 836 GLN cc_start: 0.6414 (mt0) cc_final: 0.6035 (mt0) REVERT: A 860 VAL cc_start: 0.6904 (t) cc_final: 0.6579 (p) REVERT: A 869 MET cc_start: 0.7551 (OUTLIER) cc_final: 0.7163 (mtp) REVERT: B 725 GLU cc_start: 0.8254 (OUTLIER) cc_final: 0.7779 (tt0) REVERT: B 804 GLN cc_start: 0.7906 (mm-40) cc_final: 0.6523 (mp10) REVERT: B 823 PHE cc_start: 0.6516 (m-80) cc_final: 0.6267 (m-80) REVERT: B 836 GLN cc_start: 0.6280 (mt0) cc_final: 0.5550 (mp10) REVERT: B 860 VAL cc_start: 0.6954 (t) cc_final: 0.6597 (p) REVERT: B 1001 LEU cc_start: 0.7015 (OUTLIER) cc_final: 0.6676 (tt) REVERT: B 1050 MET cc_start: 0.8468 (mtp) cc_final: 0.8059 (mtt) REVERT: C 836 GLN cc_start: 0.6429 (mt0) cc_final: 0.6036 (mt0) REVERT: C 860 VAL cc_start: 0.6931 (t) cc_final: 0.6611 (p) REVERT: C 869 MET cc_start: 0.7478 (OUTLIER) cc_final: 0.7131 (mtp) REVERT: C 907 GLU cc_start: 0.7625 (pt0) cc_final: 0.7208 (mm-30) REVERT: C 918 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7202 (mm-30) REVERT: C 1071 GLN cc_start: 0.8903 (OUTLIER) cc_final: 0.8469 (mp10) outliers start: 26 outliers final: 8 residues processed: 141 average time/residue: 1.1609 time to fit residues: 175.4958 Evaluate side-chains 126 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 113 time to evaluate : 1.076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain B residue 725 GLU Chi-restraints excluded: chain B residue 840 CYS Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1098 ASN Chi-restraints excluded: chain C residue 840 CYS Chi-restraints excluded: chain C residue 869 MET Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1071 GLN Chi-restraints excluded: chain C residue 1098 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 124 optimal weight: 0.9980 chunk 81 optimal weight: 0.6980 chunk 51 optimal weight: 5.9990 chunk 55 optimal weight: 2.9990 chunk 76 optimal weight: 2.9990 chunk 7 optimal weight: 1.9990 chunk 57 optimal weight: 0.9990 chunk 23 optimal weight: 0.6980 chunk 32 optimal weight: 1.9990 chunk 33 optimal weight: 0.5980 chunk 103 optimal weight: 0.9980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 762 GLN A 774 GLN A 901 GLN ** A1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 774 GLN B 779 GLN B1005 GLN B1101 HIS C 762 GLN C 774 GLN C 992 GLN ** C1101 HIS ** 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 = 0.3897 r_free = 0.3897 target = 0.170383 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.134552 restraints weight = 9295.671| |-----------------------------------------------------------------------------| r_work (start): 0.3525 rms_B_bonded: 2.00 r_work: 0.3387 rms_B_bonded: 2.72 restraints_weight: 0.5000 r_work: 0.3243 rms_B_bonded: 4.48 restraints_weight: 0.2500 r_work (final): 0.3243 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7747 moved from start: 0.2506 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 9927 Z= 0.166 Angle : 0.681 10.607 13644 Z= 0.328 Chirality : 0.047 0.246 1680 Planarity : 0.005 0.047 1737 Dihedral : 5.600 49.363 1992 Min Nonbonded Distance : 2.533 Molprobity Statistics. All-atom Clashscore : 1.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Rotamer: Outliers : 4.76 % Allowed : 7.74 % Favored : 87.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.25 (0.22), residues: 1278 helix: 2.28 (0.22), residues: 576 sheet: 0.49 (0.30), residues: 213 loop : -0.80 (0.25), residues: 489 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP A 886 HIS 0.005 0.002 HIS A1064 PHE 0.016 0.002 PHE C 927 TYR 0.017 0.002 TYR B1067 ARG 0.007 0.001 ARG A 765 Details of bonding type rmsd link_NAG-ASN : bond 0.00893 ( 18) link_NAG-ASN : angle 4.64993 ( 54) link_BETA1-4 : bond 0.00524 ( 12) link_BETA1-4 : angle 1.95268 ( 36) hydrogen bonds : bond 0.05418 ( 555) hydrogen bonds : angle 5.03241 ( 1602) SS BOND : bond 0.00334 ( 21) SS BOND : angle 1.54810 ( 42) covalent geometry : bond 0.00379 ( 9876) covalent geometry : angle 0.60354 (13512) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 123 time to evaluate : 1.035 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 804 GLN cc_start: 0.8181 (mm-40) cc_final: 0.6548 (mp10) REVERT: A 820 ASP cc_start: 0.7407 (OUTLIER) cc_final: 0.7194 (t0) REVERT: A 836 GLN cc_start: 0.6582 (mt0) cc_final: 0.6285 (mt0) REVERT: A 860 VAL cc_start: 0.6937 (t) cc_final: 0.6628 (p) REVERT: A 869 MET cc_start: 0.7591 (OUTLIER) cc_final: 0.7198 (mtp) REVERT: A 1001 LEU cc_start: 0.7064 (OUTLIER) cc_final: 0.6107 (mp) REVERT: B 725 GLU cc_start: 0.8427 (OUTLIER) cc_final: 0.7925 (tt0) REVERT: B 804 GLN cc_start: 0.8092 (mm-40) cc_final: 0.6690 (mp10) REVERT: B 823 PHE cc_start: 0.6500 (m-80) cc_final: 0.6259 (m-80) REVERT: B 836 GLN cc_start: 0.6442 (mt0) cc_final: 0.5432 (mp10) REVERT: B 860 VAL cc_start: 0.6992 (t) cc_final: 0.6609 (p) REVERT: B 869 MET cc_start: 0.7612 (OUTLIER) cc_final: 0.7303 (mtp) REVERT: B 1001 LEU cc_start: 0.7012 (OUTLIER) cc_final: 0.6193 (mp) REVERT: B 1014 ARG cc_start: 0.7017 (mtt180) cc_final: 0.6775 (ttm-80) REVERT: C 804 GLN cc_start: 0.8111 (mm-40) cc_final: 0.6653 (mp10) REVERT: C 814 LYS cc_start: 0.7012 (tttm) cc_final: 0.6776 (tttm) REVERT: C 836 GLN cc_start: 0.6536 (mt0) cc_final: 0.6086 (mt0) REVERT: C 860 VAL cc_start: 0.6937 (t) cc_final: 0.6613 (p) REVERT: C 907 GLU cc_start: 0.7589 (pt0) cc_final: 0.7218 (mm-30) REVERT: C 918 GLU cc_start: 0.7595 (mt-10) cc_final: 0.7368 (mt-10) REVERT: C 995 ARG cc_start: 0.6468 (ttm170) cc_final: 0.4774 (ttt180) REVERT: C 1001 LEU cc_start: 0.7236 (OUTLIER) cc_final: 0.6507 (mp) REVERT: C 1071 GLN cc_start: 0.8937 (OUTLIER) cc_final: 0.8554 (mp10) outliers start: 40 outliers final: 11 residues processed: 144 average time/residue: 1.3985 time to fit residues: 213.8302 Evaluate side-chains 139 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 120 time to evaluate : 1.037 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 820 ASP Chi-restraints excluded: chain A residue 840 CYS Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain B residue 725 GLU Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1029 MET Chi-restraints excluded: chain B residue 1098 ASN Chi-restraints excluded: chain B residue 1117 THR Chi-restraints excluded: chain C residue 820 ASP Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1071 GLN Chi-restraints excluded: chain C residue 1098 ASN Chi-restraints excluded: chain C residue 1117 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 28 optimal weight: 4.9990 chunk 121 optimal weight: 0.0010 chunk 79 optimal weight: 1.9990 chunk 42 optimal weight: 2.9990 chunk 63 optimal weight: 0.6980 chunk 98 optimal weight: 2.9990 chunk 99 optimal weight: 3.9990 chunk 48 optimal weight: 1.9990 chunk 21 optimal weight: 0.9980 chunk 6 optimal weight: 1.9990 chunk 81 optimal weight: 1.9990 overall best weight: 1.1390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 774 GLN A 992 GLN A1048 HIS A1071 GLN B 762 GLN B 774 GLN B1005 GLN B1048 HIS B1071 GLN C 774 GLN C1048 HIS C1119 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3865 r_free = 0.3865 target = 0.166750 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3472 r_free = 0.3472 target = 0.131092 restraints weight = 9177.761| |-----------------------------------------------------------------------------| r_work (start): 0.3476 rms_B_bonded: 1.98 r_work: 0.3343 rms_B_bonded: 2.64 restraints_weight: 0.5000 r_work: 0.3200 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.3200 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7811 moved from start: 0.3026 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 9927 Z= 0.199 Angle : 0.711 11.417 13644 Z= 0.343 Chirality : 0.048 0.272 1680 Planarity : 0.006 0.046 1737 Dihedral : 5.723 49.281 1992 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 2.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 4.76 % Allowed : 10.00 % Favored : 85.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.63 (0.22), residues: 1278 helix: 1.88 (0.21), residues: 579 sheet: 0.00 (0.30), residues: 213 loop : -1.21 (0.23), residues: 486 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.003 TRP C 886 HIS 0.005 0.002 HIS A1064 PHE 0.017 0.002 PHE C 927 TYR 0.018 0.002 TYR B1067 ARG 0.007 0.001 ARG C1107 Details of bonding type rmsd link_NAG-ASN : bond 0.00842 ( 18) link_NAG-ASN : angle 4.67994 ( 54) link_BETA1-4 : bond 0.00430 ( 12) link_BETA1-4 : angle 1.92370 ( 36) hydrogen bonds : bond 0.05535 ( 555) hydrogen bonds : angle 5.09441 ( 1602) SS BOND : bond 0.00369 ( 21) SS BOND : angle 1.45745 ( 42) covalent geometry : bond 0.00478 ( 9876) covalent geometry : angle 0.63740 (13512) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 127 time to evaluate : 0.948 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 804 GLN cc_start: 0.8191 (mm-40) cc_final: 0.6661 (mp10) REVERT: A 820 ASP cc_start: 0.7468 (OUTLIER) cc_final: 0.7258 (t0) REVERT: A 836 GLN cc_start: 0.6610 (mt0) cc_final: 0.6218 (mp10) REVERT: A 860 VAL cc_start: 0.7107 (t) cc_final: 0.6769 (p) REVERT: A 995 ARG cc_start: 0.6377 (ttm170) cc_final: 0.4814 (mtp85) REVERT: A 1014 ARG cc_start: 0.7358 (mtt180) cc_final: 0.7043 (ttm-80) REVERT: B 725 GLU cc_start: 0.8548 (OUTLIER) cc_final: 0.8134 (tt0) REVERT: B 804 GLN cc_start: 0.8193 (mm-40) cc_final: 0.7543 (mt0) REVERT: B 823 PHE cc_start: 0.6560 (m-80) cc_final: 0.6342 (m-80) REVERT: B 860 VAL cc_start: 0.6996 (t) cc_final: 0.6596 (p) REVERT: B 869 MET cc_start: 0.7637 (OUTLIER) cc_final: 0.7357 (mtp) REVERT: B 918 GLU cc_start: 0.7731 (mt-10) cc_final: 0.7516 (mt-10) REVERT: B 995 ARG cc_start: 0.6517 (ttm170) cc_final: 0.4980 (mtp85) REVERT: B 1001 LEU cc_start: 0.7181 (OUTLIER) cc_final: 0.6359 (mp) REVERT: B 1014 ARG cc_start: 0.7238 (mtt180) cc_final: 0.6889 (ttm-80) REVERT: B 1050 MET cc_start: 0.8504 (mtp) cc_final: 0.8089 (mtt) REVERT: C 804 GLN cc_start: 0.8140 (mm-40) cc_final: 0.6745 (mp10) REVERT: C 860 VAL cc_start: 0.7141 (t) cc_final: 0.6805 (p) REVERT: C 907 GLU cc_start: 0.7746 (pt0) cc_final: 0.7279 (mm-30) REVERT: C 954 GLN cc_start: 0.6678 (OUTLIER) cc_final: 0.6228 (mt0) REVERT: C 995 ARG cc_start: 0.6577 (ttm170) cc_final: 0.4823 (ttt180) REVERT: C 1001 LEU cc_start: 0.7222 (OUTLIER) cc_final: 0.6463 (mp) REVERT: C 1071 GLN cc_start: 0.8892 (OUTLIER) cc_final: 0.8514 (mp10) outliers start: 40 outliers final: 13 residues processed: 145 average time/residue: 1.4667 time to fit residues: 224.9661 Evaluate side-chains 145 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 125 time to evaluate : 0.968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 820 ASP Chi-restraints excluded: chain A residue 840 CYS Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain A residue 1117 THR Chi-restraints excluded: chain B residue 725 GLU Chi-restraints excluded: chain B residue 840 CYS Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1029 MET Chi-restraints excluded: chain B residue 1098 ASN Chi-restraints excluded: chain B residue 1117 THR Chi-restraints excluded: chain C residue 840 CYS Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 954 GLN Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1029 MET Chi-restraints excluded: chain C residue 1071 GLN Chi-restraints excluded: chain C residue 1098 ASN Chi-restraints excluded: chain C residue 1117 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 27 optimal weight: 0.9990 chunk 100 optimal weight: 0.9980 chunk 33 optimal weight: 0.8980 chunk 78 optimal weight: 1.9990 chunk 23 optimal weight: 0.6980 chunk 54 optimal weight: 3.9990 chunk 53 optimal weight: 0.0980 chunk 82 optimal weight: 0.0000 chunk 60 optimal weight: 1.9990 chunk 16 optimal weight: 0.5980 chunk 72 optimal weight: 1.9990 overall best weight: 0.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 774 GLN A1071 GLN A1088 HIS B 774 GLN B1005 GLN B1071 GLN C 755 GLN C 774 GLN C 994 GLN ** C1101 HIS ** 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 = 0.3899 r_free = 0.3899 target = 0.170246 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3517 r_free = 0.3517 target = 0.134935 restraints weight = 9201.070| |-----------------------------------------------------------------------------| r_work (start): 0.3523 rms_B_bonded: 1.96 r_work: 0.3389 rms_B_bonded: 2.67 restraints_weight: 0.5000 r_work: 0.3250 rms_B_bonded: 4.40 restraints_weight: 0.2500 r_work (final): 0.3250 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 moved from start: 0.3139 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 9927 Z= 0.118 Angle : 0.588 12.349 13644 Z= 0.284 Chirality : 0.044 0.304 1680 Planarity : 0.005 0.041 1737 Dihedral : 5.476 48.012 1992 Min Nonbonded Distance : 2.579 Molprobity Statistics. All-atom Clashscore : 2.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.64 % Favored : 98.36 % Rotamer: Outliers : 3.81 % Allowed : 12.50 % Favored : 83.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.02 (0.22), residues: 1278 helix: 2.17 (0.21), residues: 600 sheet: 0.13 (0.33), residues: 183 loop : -1.01 (0.24), residues: 495 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 886 HIS 0.002 0.001 HIS B1088 PHE 0.017 0.001 PHE C 927 TYR 0.014 0.002 TYR A1067 ARG 0.007 0.001 ARG A1091 Details of bonding type rmsd link_NAG-ASN : bond 0.00742 ( 18) link_NAG-ASN : angle 4.35371 ( 54) link_BETA1-4 : bond 0.00494 ( 12) link_BETA1-4 : angle 1.56390 ( 36) hydrogen bonds : bond 0.04481 ( 555) hydrogen bonds : angle 4.82057 ( 1602) SS BOND : bond 0.00304 ( 21) SS BOND : angle 1.09529 ( 42) covalent geometry : bond 0.00252 ( 9876) covalent geometry : angle 0.51307 (13512) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 133 time to evaluate : 1.049 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 804 GLN cc_start: 0.8161 (mm-40) cc_final: 0.6710 (mp10) REVERT: A 820 ASP cc_start: 0.7454 (OUTLIER) cc_final: 0.7247 (t0) REVERT: A 836 GLN cc_start: 0.6571 (mt0) cc_final: 0.6235 (mp10) REVERT: A 860 VAL cc_start: 0.7103 (t) cc_final: 0.6775 (p) REVERT: A 869 MET cc_start: 0.7622 (OUTLIER) cc_final: 0.7224 (mtp) REVERT: A 907 GLU cc_start: 0.7798 (pt0) cc_final: 0.7408 (mm-30) REVERT: A 995 ARG cc_start: 0.6276 (ttm170) cc_final: 0.4688 (mtp85) REVERT: A 1001 LEU cc_start: 0.7215 (OUTLIER) cc_final: 0.6311 (mp) REVERT: A 1014 ARG cc_start: 0.7317 (mtt180) cc_final: 0.7055 (ttm-80) REVERT: B 779 GLN cc_start: 0.7357 (OUTLIER) cc_final: 0.6555 (tp40) REVERT: B 804 GLN cc_start: 0.8250 (mm-40) cc_final: 0.6878 (mp10) REVERT: B 823 PHE cc_start: 0.6639 (m-80) cc_final: 0.6421 (m-80) REVERT: B 860 VAL cc_start: 0.6924 (t) cc_final: 0.6556 (p) REVERT: B 869 MET cc_start: 0.7648 (OUTLIER) cc_final: 0.7357 (mtp) REVERT: B 918 GLU cc_start: 0.7663 (mt-10) cc_final: 0.7425 (mt-10) REVERT: B 995 ARG cc_start: 0.6526 (ttm170) cc_final: 0.5005 (mtp85) REVERT: B 1001 LEU cc_start: 0.7151 (OUTLIER) cc_final: 0.6364 (mp) REVERT: B 1014 ARG cc_start: 0.7082 (mtt180) cc_final: 0.6831 (ttm-80) REVERT: C 804 GLN cc_start: 0.8129 (mm-40) cc_final: 0.6736 (mp10) REVERT: C 860 VAL cc_start: 0.7132 (t) cc_final: 0.6776 (p) REVERT: C 907 GLU cc_start: 0.7633 (pt0) cc_final: 0.7344 (mm-30) REVERT: C 954 GLN cc_start: 0.6679 (OUTLIER) cc_final: 0.6205 (mt0) REVERT: C 995 ARG cc_start: 0.6573 (ttm170) cc_final: 0.4988 (mtp85) REVERT: C 1001 LEU cc_start: 0.7195 (OUTLIER) cc_final: 0.6487 (mp) REVERT: C 1071 GLN cc_start: 0.8935 (OUTLIER) cc_final: 0.8640 (mp10) outliers start: 32 outliers final: 8 residues processed: 153 average time/residue: 1.4694 time to fit residues: 238.1107 Evaluate side-chains 147 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 130 time to evaluate : 1.028 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 820 ASP Chi-restraints excluded: chain A residue 840 CYS Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain B residue 779 GLN Chi-restraints excluded: chain B residue 840 CYS Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1098 ASN Chi-restraints excluded: chain C residue 840 CYS Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 954 GLN Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1071 GLN Chi-restraints excluded: chain C residue 1098 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 50 optimal weight: 2.9990 chunk 97 optimal weight: 1.9990 chunk 111 optimal weight: 3.9990 chunk 19 optimal weight: 0.6980 chunk 3 optimal weight: 1.9990 chunk 5 optimal weight: 1.9990 chunk 45 optimal weight: 0.6980 chunk 61 optimal weight: 1.9990 chunk 25 optimal weight: 5.9990 chunk 37 optimal weight: 2.9990 chunk 20 optimal weight: 1.9990 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 774 GLN B 774 GLN C 774 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3840 r_free = 0.3840 target = 0.164236 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3451 r_free = 0.3451 target = 0.129413 restraints weight = 9278.938| |-----------------------------------------------------------------------------| r_work (start): 0.3463 rms_B_bonded: 1.91 r_work: 0.3326 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3182 rms_B_bonded: 4.31 restraints_weight: 0.2500 r_work (final): 0.3182 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7874 moved from start: 0.3375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.058 9927 Z= 0.241 Angle : 0.746 12.108 13644 Z= 0.361 Chirality : 0.050 0.314 1680 Planarity : 0.006 0.066 1737 Dihedral : 6.006 51.018 1992 Min Nonbonded Distance : 2.437 Molprobity Statistics. All-atom Clashscore : 3.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.58 % Favored : 97.42 % Rotamer: Outliers : 3.81 % Allowed : 12.98 % Favored : 83.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.49 (0.22), residues: 1278 helix: 1.78 (0.21), residues: 594 sheet: -0.24 (0.34), residues: 183 loop : -1.25 (0.23), residues: 501 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.003 TRP B 886 HIS 0.005 0.002 HIS A1064 PHE 0.017 0.003 PHE B1121 TYR 0.018 0.003 TYR B1067 ARG 0.005 0.001 ARG B 765 Details of bonding type rmsd link_NAG-ASN : bond 0.00802 ( 18) link_NAG-ASN : angle 4.69692 ( 54) link_BETA1-4 : bond 0.00362 ( 12) link_BETA1-4 : angle 1.89081 ( 36) hydrogen bonds : bond 0.05796 ( 555) hydrogen bonds : angle 5.23606 ( 1602) SS BOND : bond 0.00368 ( 21) SS BOND : angle 1.37491 ( 42) covalent geometry : bond 0.00592 ( 9876) covalent geometry : angle 0.67736 (13512) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 124 time to evaluate : 0.952 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 804 GLN cc_start: 0.8196 (mm-40) cc_final: 0.6761 (mp10) REVERT: A 820 ASP cc_start: 0.7469 (OUTLIER) cc_final: 0.7221 (t0) REVERT: A 860 VAL cc_start: 0.7384 (t) cc_final: 0.7052 (p) REVERT: A 954 GLN cc_start: 0.6765 (OUTLIER) cc_final: 0.6328 (mt0) REVERT: A 995 ARG cc_start: 0.6480 (ttm170) cc_final: 0.4850 (mtp85) REVERT: A 1001 LEU cc_start: 0.7396 (OUTLIER) cc_final: 0.6449 (mp) REVERT: A 1014 ARG cc_start: 0.7562 (mtt180) cc_final: 0.7243 (ttm-80) REVERT: B 725 GLU cc_start: 0.8574 (OUTLIER) cc_final: 0.8225 (tt0) REVERT: B 774 GLN cc_start: 0.7662 (OUTLIER) cc_final: 0.6992 (mp-120) REVERT: B 779 GLN cc_start: 0.7447 (OUTLIER) cc_final: 0.6634 (tp40) REVERT: B 804 GLN cc_start: 0.8233 (mm-40) cc_final: 0.7667 (mt0) REVERT: B 823 PHE cc_start: 0.6691 (m-80) cc_final: 0.6461 (m-80) REVERT: B 860 VAL cc_start: 0.7126 (t) cc_final: 0.6722 (p) REVERT: B 918 GLU cc_start: 0.7812 (mt-10) cc_final: 0.7565 (mt-10) REVERT: B 995 ARG cc_start: 0.6574 (ttm170) cc_final: 0.5004 (mtp85) REVERT: B 1001 LEU cc_start: 0.7308 (OUTLIER) cc_final: 0.6480 (mp) REVERT: B 1014 ARG cc_start: 0.7370 (mtt180) cc_final: 0.7022 (ttm-80) REVERT: B 1050 MET cc_start: 0.8543 (mtp) cc_final: 0.8142 (mtt) REVERT: C 804 GLN cc_start: 0.8187 (mm-40) cc_final: 0.6914 (mp10) REVERT: C 860 VAL cc_start: 0.7241 (t) cc_final: 0.6884 (p) REVERT: C 907 GLU cc_start: 0.7732 (pt0) cc_final: 0.7271 (mm-30) REVERT: C 954 GLN cc_start: 0.6772 (OUTLIER) cc_final: 0.6346 (mt0) REVERT: C 995 ARG cc_start: 0.6617 (ttm170) cc_final: 0.4983 (mtp85) REVERT: C 1001 LEU cc_start: 0.7324 (OUTLIER) cc_final: 0.6567 (mp) REVERT: C 1071 GLN cc_start: 0.8886 (OUTLIER) cc_final: 0.8566 (mp10) outliers start: 32 outliers final: 8 residues processed: 142 average time/residue: 1.4252 time to fit residues: 214.5488 Evaluate side-chains 139 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 121 time to evaluate : 0.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 774 GLN Chi-restraints excluded: chain A residue 820 ASP Chi-restraints excluded: chain A residue 840 CYS Chi-restraints excluded: chain A residue 954 GLN Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain B residue 725 GLU Chi-restraints excluded: chain B residue 774 GLN Chi-restraints excluded: chain B residue 779 GLN Chi-restraints excluded: chain B residue 840 CYS Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1098 ASN Chi-restraints excluded: chain C residue 840 CYS Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 954 GLN Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1071 GLN Chi-restraints excluded: chain C residue 1098 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 124 optimal weight: 0.9980 chunk 0 optimal weight: 2.9990 chunk 59 optimal weight: 0.9980 chunk 78 optimal weight: 0.9980 chunk 58 optimal weight: 0.9980 chunk 43 optimal weight: 1.9990 chunk 42 optimal weight: 0.6980 chunk 1 optimal weight: 0.5980 chunk 50 optimal weight: 1.9990 chunk 95 optimal weight: 0.3980 chunk 32 optimal weight: 0.0570 overall best weight: 0.5498 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 992 GLN ** B1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 774 GLN C 992 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3869 r_free = 0.3869 target = 0.167151 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.132264 restraints weight = 9306.009| |-----------------------------------------------------------------------------| r_work (start): 0.3496 rms_B_bonded: 1.93 r_work: 0.3360 rms_B_bonded: 2.66 restraints_weight: 0.5000 r_work: 0.3218 rms_B_bonded: 4.40 restraints_weight: 0.2500 r_work (final): 0.3218 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7833 moved from start: 0.3416 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 9927 Z= 0.131 Angle : 0.614 13.003 13644 Z= 0.297 Chirality : 0.045 0.284 1680 Planarity : 0.005 0.063 1737 Dihedral : 5.747 48.773 1992 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 2.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Rotamer: Outliers : 3.10 % Allowed : 14.29 % Favored : 82.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.78 (0.22), residues: 1278 helix: 2.08 (0.21), residues: 597 sheet: -0.22 (0.34), residues: 183 loop : -1.17 (0.23), residues: 498 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 886 HIS 0.002 0.001 HIS B1088 PHE 0.017 0.002 PHE C 927 TYR 0.016 0.002 TYR A 741 ARG 0.006 0.001 ARG B 765 Details of bonding type rmsd link_NAG-ASN : bond 0.00949 ( 18) link_NAG-ASN : angle 4.49801 ( 54) link_BETA1-4 : bond 0.00510 ( 12) link_BETA1-4 : angle 1.63802 ( 36) hydrogen bonds : bond 0.04683 ( 555) hydrogen bonds : angle 4.96953 ( 1602) SS BOND : bond 0.00281 ( 21) SS BOND : angle 1.09104 ( 42) covalent geometry : bond 0.00286 ( 9876) covalent geometry : angle 0.53766 (13512) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 119 time to evaluate : 1.056 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: A 804 GLN cc_start: 0.8194 (mm-40) cc_final: 0.6771 (mp10) REVERT: A 820 ASP cc_start: 0.7441 (OUTLIER) cc_final: 0.7232 (t0) REVERT: A 860 VAL cc_start: 0.7342 (t) cc_final: 0.7000 (p) REVERT: A 907 GLU cc_start: 0.7754 (pt0) cc_final: 0.7316 (mm-30) REVERT: A 954 GLN cc_start: 0.6631 (OUTLIER) cc_final: 0.6199 (mt0) REVERT: A 995 ARG cc_start: 0.6398 (ttm170) cc_final: 0.4789 (mtp85) REVERT: A 1001 LEU cc_start: 0.7306 (OUTLIER) cc_final: 0.6410 (mp) REVERT: A 1014 ARG cc_start: 0.7492 (mtt180) cc_final: 0.7191 (ttm-80) REVERT: B 779 GLN cc_start: 0.7381 (OUTLIER) cc_final: 0.6642 (tp40) REVERT: B 804 GLN cc_start: 0.8250 (mm-40) cc_final: 0.6955 (mp10) REVERT: B 860 VAL cc_start: 0.7028 (t) cc_final: 0.6642 (p) REVERT: B 869 MET cc_start: 0.7692 (OUTLIER) cc_final: 0.7369 (mtp) REVERT: B 995 ARG cc_start: 0.6545 (ttm170) cc_final: 0.4972 (mtp85) REVERT: B 1001 LEU cc_start: 0.7183 (OUTLIER) cc_final: 0.6384 (mp) REVERT: B 1014 ARG cc_start: 0.7244 (mtt180) cc_final: 0.6947 (ttm-80) REVERT: B 1050 MET cc_start: 0.8475 (mtp) cc_final: 0.8047 (mtt) REVERT: C 804 GLN cc_start: 0.8179 (mm-40) cc_final: 0.7693 (mt0) REVERT: C 860 VAL cc_start: 0.7278 (t) cc_final: 0.6922 (p) REVERT: C 907 GLU cc_start: 0.7701 (pt0) cc_final: 0.7331 (mm-30) REVERT: C 954 GLN cc_start: 0.6722 (OUTLIER) cc_final: 0.6306 (mt0) REVERT: C 995 ARG cc_start: 0.6631 (ttm170) cc_final: 0.4872 (ttt180) REVERT: C 1001 LEU cc_start: 0.7290 (OUTLIER) cc_final: 0.6591 (mp) REVERT: C 1071 GLN cc_start: 0.8928 (OUTLIER) cc_final: 0.8637 (mp10) outliers start: 26 outliers final: 8 residues processed: 133 average time/residue: 1.4411 time to fit residues: 203.8179 Evaluate side-chains 136 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 119 time to evaluate : 1.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 820 ASP Chi-restraints excluded: chain A residue 840 CYS Chi-restraints excluded: chain A residue 954 GLN Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain B residue 779 GLN Chi-restraints excluded: chain B residue 840 CYS Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1098 ASN Chi-restraints excluded: chain C residue 840 CYS Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 954 GLN Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1071 GLN Chi-restraints excluded: chain C residue 1098 ASN Chi-restraints excluded: chain C residue 1117 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 41 optimal weight: 0.7980 chunk 118 optimal weight: 0.9980 chunk 79 optimal weight: 0.8980 chunk 110 optimal weight: 2.9990 chunk 32 optimal weight: 1.9990 chunk 96 optimal weight: 0.0980 chunk 60 optimal weight: 0.9990 chunk 15 optimal weight: 1.9990 chunk 83 optimal weight: 0.7980 chunk 107 optimal weight: 1.9990 chunk 16 optimal weight: 1.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 774 GLN B 774 GLN C 774 GLN ** C1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3873 r_free = 0.3873 target = 0.167328 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.131852 restraints weight = 9367.949| |-----------------------------------------------------------------------------| r_work (start): 0.3495 rms_B_bonded: 1.96 r_work: 0.3359 rms_B_bonded: 2.67 restraints_weight: 0.5000 r_work: 0.3217 rms_B_bonded: 4.39 restraints_weight: 0.2500 r_work (final): 0.3217 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7811 moved from start: 0.3474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 9927 Z= 0.145 Angle : 0.621 12.754 13644 Z= 0.300 Chirality : 0.046 0.305 1680 Planarity : 0.005 0.063 1737 Dihedral : 5.697 48.153 1992 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 3.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 2.74 % Allowed : 15.48 % Favored : 81.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.22), residues: 1278 helix: 2.10 (0.21), residues: 600 sheet: -0.29 (0.34), residues: 183 loop : -1.22 (0.23), residues: 495 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP C 886 HIS 0.003 0.001 HIS A1064 PHE 0.017 0.002 PHE C 927 TYR 0.018 0.002 TYR B 741 ARG 0.004 0.001 ARG C1107 Details of bonding type rmsd link_NAG-ASN : bond 0.00787 ( 18) link_NAG-ASN : angle 4.44374 ( 54) link_BETA1-4 : bond 0.00447 ( 12) link_BETA1-4 : angle 1.63219 ( 36) hydrogen bonds : bond 0.04733 ( 555) hydrogen bonds : angle 4.95886 ( 1602) SS BOND : bond 0.00271 ( 21) SS BOND : angle 1.08504 ( 42) covalent geometry : bond 0.00334 ( 9876) covalent geometry : angle 0.54792 (13512) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 115 time to evaluate : 1.045 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 804 GLN cc_start: 0.8188 (mm-40) cc_final: 0.6777 (mp10) REVERT: A 820 ASP cc_start: 0.7402 (OUTLIER) cc_final: 0.7185 (t0) REVERT: A 860 VAL cc_start: 0.7339 (t) cc_final: 0.6988 (p) REVERT: A 954 GLN cc_start: 0.6601 (OUTLIER) cc_final: 0.6162 (mt0) REVERT: A 995 ARG cc_start: 0.6354 (ttm170) cc_final: 0.4736 (mtp85) REVERT: A 1001 LEU cc_start: 0.7243 (OUTLIER) cc_final: 0.6334 (mp) REVERT: A 1014 ARG cc_start: 0.7476 (mtt180) cc_final: 0.7125 (ttm-80) REVERT: B 779 GLN cc_start: 0.7352 (OUTLIER) cc_final: 0.6582 (tp40) REVERT: B 804 GLN cc_start: 0.8237 (mm-40) cc_final: 0.6918 (mp10) REVERT: B 860 VAL cc_start: 0.7043 (t) cc_final: 0.6638 (p) REVERT: B 869 MET cc_start: 0.7656 (OUTLIER) cc_final: 0.7355 (mtp) REVERT: B 995 ARG cc_start: 0.6514 (ttm170) cc_final: 0.4932 (mtp85) REVERT: B 1001 LEU cc_start: 0.7141 (OUTLIER) cc_final: 0.6329 (mp) REVERT: B 1014 ARG cc_start: 0.7218 (mtt180) cc_final: 0.6888 (ttm-80) REVERT: B 1050 MET cc_start: 0.8475 (mtp) cc_final: 0.8042 (mtt) REVERT: C 779 GLN cc_start: 0.7421 (pt0) cc_final: 0.6714 (tp40) REVERT: C 804 GLN cc_start: 0.8155 (mm-40) cc_final: 0.7620 (mt0) REVERT: C 860 VAL cc_start: 0.7225 (t) cc_final: 0.6854 (p) REVERT: C 907 GLU cc_start: 0.7663 (pt0) cc_final: 0.7301 (mm-30) REVERT: C 954 GLN cc_start: 0.6658 (OUTLIER) cc_final: 0.6239 (mt0) REVERT: C 1001 LEU cc_start: 0.7245 (OUTLIER) cc_final: 0.6544 (mp) REVERT: C 1071 GLN cc_start: 0.8921 (OUTLIER) cc_final: 0.8631 (mp10) outliers start: 23 outliers final: 8 residues processed: 130 average time/residue: 1.3050 time to fit residues: 181.0368 Evaluate side-chains 132 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 115 time to evaluate : 1.033 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 820 ASP Chi-restraints excluded: chain A residue 840 CYS Chi-restraints excluded: chain A residue 954 GLN Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain B residue 779 GLN Chi-restraints excluded: chain B residue 840 CYS Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1098 ASN Chi-restraints excluded: chain C residue 840 CYS Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 954 GLN Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1071 GLN Chi-restraints excluded: chain C residue 1098 ASN Chi-restraints excluded: chain C residue 1117 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 78 optimal weight: 0.4980 chunk 76 optimal weight: 0.5980 chunk 82 optimal weight: 0.6980 chunk 39 optimal weight: 1.9990 chunk 95 optimal weight: 0.7980 chunk 79 optimal weight: 1.9990 chunk 88 optimal weight: 1.9990 chunk 2 optimal weight: 0.7980 chunk 17 optimal weight: 3.9990 chunk 40 optimal weight: 0.9980 chunk 116 optimal weight: 0.7980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 774 GLN B 774 GLN C 774 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3877 r_free = 0.3877 target = 0.167434 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.133006 restraints weight = 9189.247| |-----------------------------------------------------------------------------| r_work (start): 0.3505 rms_B_bonded: 1.90 r_work: 0.3367 rms_B_bonded: 2.64 restraints_weight: 0.5000 r_work: 0.3229 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.3229 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7804 moved from start: 0.3527 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 9927 Z= 0.141 Angle : 0.615 12.826 13644 Z= 0.297 Chirality : 0.045 0.291 1680 Planarity : 0.006 0.097 1737 Dihedral : 5.672 47.586 1992 Min Nonbonded Distance : 2.487 Molprobity Statistics. All-atom Clashscore : 3.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % Rotamer: Outliers : 2.86 % Allowed : 15.71 % Favored : 81.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.22), residues: 1278 helix: 2.09 (0.21), residues: 600 sheet: -0.32 (0.34), residues: 183 loop : -1.20 (0.23), residues: 495 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP C 886 HIS 0.003 0.001 HIS A1064 PHE 0.019 0.002 PHE C 927 TYR 0.016 0.002 TYR C 741 ARG 0.012 0.001 ARG A 765 Details of bonding type rmsd link_NAG-ASN : bond 0.00808 ( 18) link_NAG-ASN : angle 4.40925 ( 54) link_BETA1-4 : bond 0.00465 ( 12) link_BETA1-4 : angle 1.60277 ( 36) hydrogen bonds : bond 0.04623 ( 555) hydrogen bonds : angle 4.96506 ( 1602) SS BOND : bond 0.00263 ( 21) SS BOND : angle 1.05676 ( 42) covalent geometry : bond 0.00321 ( 9876) covalent geometry : angle 0.54224 (13512) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 117 time to evaluate : 0.946 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 804 GLN cc_start: 0.8192 (mm-40) cc_final: 0.6810 (mp10) REVERT: A 820 ASP cc_start: 0.7375 (OUTLIER) cc_final: 0.7143 (t0) REVERT: A 860 VAL cc_start: 0.7360 (t) cc_final: 0.6993 (p) REVERT: A 954 GLN cc_start: 0.6622 (OUTLIER) cc_final: 0.6181 (mt0) REVERT: A 995 ARG cc_start: 0.6408 (ttm170) cc_final: 0.4771 (mtp85) REVERT: A 1001 LEU cc_start: 0.7283 (OUTLIER) cc_final: 0.6366 (mp) REVERT: A 1014 ARG cc_start: 0.7482 (mtt180) cc_final: 0.7139 (ttm-80) REVERT: B 779 GLN cc_start: 0.7365 (OUTLIER) cc_final: 0.6608 (tp40) REVERT: B 804 GLN cc_start: 0.8236 (mm-40) cc_final: 0.6947 (mp10) REVERT: B 860 VAL cc_start: 0.7153 (t) cc_final: 0.6742 (p) REVERT: B 869 MET cc_start: 0.7629 (OUTLIER) cc_final: 0.7330 (mtp) REVERT: B 995 ARG cc_start: 0.6538 (ttm170) cc_final: 0.4962 (mtp85) REVERT: B 1001 LEU cc_start: 0.7185 (OUTLIER) cc_final: 0.6373 (mp) REVERT: B 1050 MET cc_start: 0.8466 (mtp) cc_final: 0.8029 (mtt) REVERT: C 779 GLN cc_start: 0.7437 (pt0) cc_final: 0.6743 (tp40) REVERT: C 804 GLN cc_start: 0.8169 (mm-40) cc_final: 0.7652 (mt0) REVERT: C 860 VAL cc_start: 0.7305 (t) cc_final: 0.6924 (p) REVERT: C 907 GLU cc_start: 0.7606 (pt0) cc_final: 0.7300 (mm-30) REVERT: C 954 GLN cc_start: 0.6470 (OUTLIER) cc_final: 0.6155 (mt0) REVERT: C 957 GLN cc_start: 0.6574 (pt0) cc_final: 0.5998 (tp-100) REVERT: C 1001 LEU cc_start: 0.7291 (OUTLIER) cc_final: 0.6580 (mp) REVERT: C 1071 GLN cc_start: 0.8926 (OUTLIER) cc_final: 0.8555 (mp10) outliers start: 24 outliers final: 8 residues processed: 131 average time/residue: 1.3383 time to fit residues: 186.6784 Evaluate side-chains 133 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 116 time to evaluate : 1.014 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 820 ASP Chi-restraints excluded: chain A residue 840 CYS Chi-restraints excluded: chain A residue 954 GLN Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain B residue 779 GLN Chi-restraints excluded: chain B residue 840 CYS Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1098 ASN Chi-restraints excluded: chain C residue 840 CYS Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 954 GLN Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1071 GLN Chi-restraints excluded: chain C residue 1098 ASN Chi-restraints excluded: chain C residue 1117 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 63 optimal weight: 0.5980 chunk 19 optimal weight: 1.9990 chunk 81 optimal weight: 0.6980 chunk 41 optimal weight: 0.0030 chunk 91 optimal weight: 1.9990 chunk 35 optimal weight: 1.9990 chunk 24 optimal weight: 2.9990 chunk 52 optimal weight: 0.4980 chunk 51 optimal weight: 0.0980 chunk 26 optimal weight: 4.9990 chunk 74 optimal weight: 0.5980 overall best weight: 0.3590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 774 GLN B 774 GLN C 774 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3901 r_free = 0.3901 target = 0.169760 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.137418 restraints weight = 9215.554| |-----------------------------------------------------------------------------| r_work (start): 0.3558 rms_B_bonded: 1.94 r_work: 0.3408 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3271 rms_B_bonded: 4.31 restraints_weight: 0.2500 r_work (final): 0.3271 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7834 moved from start: 0.3582 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 9927 Z= 0.111 Angle : 0.571 12.988 13644 Z= 0.277 Chirality : 0.044 0.285 1680 Planarity : 0.005 0.056 1737 Dihedral : 5.474 44.903 1992 Min Nonbonded Distance : 2.419 Molprobity Statistics. All-atom Clashscore : 3.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 2.50 % Allowed : 15.95 % Favored : 81.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.23), residues: 1278 helix: 2.29 (0.21), residues: 600 sheet: -0.25 (0.33), residues: 183 loop : -1.12 (0.24), residues: 495 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP C 886 HIS 0.002 0.001 HIS B1088 PHE 0.019 0.001 PHE C 927 TYR 0.014 0.001 TYR B1067 ARG 0.008 0.001 ARG B 765 Details of bonding type rmsd link_NAG-ASN : bond 0.00797 ( 18) link_NAG-ASN : angle 4.27518 ( 54) link_BETA1-4 : bond 0.00498 ( 12) link_BETA1-4 : angle 1.46376 ( 36) hydrogen bonds : bond 0.04138 ( 555) hydrogen bonds : angle 4.82809 ( 1602) SS BOND : bond 0.00225 ( 21) SS BOND : angle 0.91696 ( 42) covalent geometry : bond 0.00233 ( 9876) covalent geometry : angle 0.49736 (13512) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2556 Ramachandran restraints generated. 1278 Oldfield, 0 Emsley, 1278 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 121 time to evaluate : 0.968 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 804 GLN cc_start: 0.8232 (mm-40) cc_final: 0.6885 (mp10) REVERT: A 820 ASP cc_start: 0.7314 (OUTLIER) cc_final: 0.7109 (t0) REVERT: A 860 VAL cc_start: 0.7376 (t) cc_final: 0.7027 (p) REVERT: A 907 GLU cc_start: 0.7729 (pt0) cc_final: 0.7435 (mm-30) REVERT: A 995 ARG cc_start: 0.6471 (ttm170) cc_final: 0.4862 (mtp85) REVERT: A 1001 LEU cc_start: 0.7336 (OUTLIER) cc_final: 0.6469 (mp) REVERT: A 1014 ARG cc_start: 0.7551 (mtt180) cc_final: 0.7236 (ttm-80) REVERT: B 779 GLN cc_start: 0.7301 (OUTLIER) cc_final: 0.6635 (tp40) REVERT: B 804 GLN cc_start: 0.8195 (mm-40) cc_final: 0.7008 (mp10) REVERT: B 860 VAL cc_start: 0.7114 (t) cc_final: 0.6731 (p) REVERT: B 869 MET cc_start: 0.7711 (OUTLIER) cc_final: 0.7408 (mtp) REVERT: B 995 ARG cc_start: 0.6602 (ttm170) cc_final: 0.5012 (mtp85) REVERT: B 1001 LEU cc_start: 0.7297 (OUTLIER) cc_final: 0.6498 (mp) REVERT: B 1050 MET cc_start: 0.8426 (mtp) cc_final: 0.7966 (mtt) REVERT: C 779 GLN cc_start: 0.7461 (pt0) cc_final: 0.6861 (tp40) REVERT: C 804 GLN cc_start: 0.8223 (mm-40) cc_final: 0.6965 (mp10) REVERT: C 954 GLN cc_start: 0.6598 (OUTLIER) cc_final: 0.6253 (mt0) REVERT: C 957 GLN cc_start: 0.6452 (pt0) cc_final: 0.5938 (tp-100) REVERT: C 1001 LEU cc_start: 0.7386 (OUTLIER) cc_final: 0.6692 (mp) REVERT: C 1071 GLN cc_start: 0.8923 (OUTLIER) cc_final: 0.8604 (mp10) outliers start: 21 outliers final: 7 residues processed: 137 average time/residue: 1.2546 time to fit residues: 183.5263 Evaluate side-chains 131 residues out of total 1131 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 116 time to evaluate : 0.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 820 ASP Chi-restraints excluded: chain A residue 840 CYS Chi-restraints excluded: chain A residue 1001 LEU Chi-restraints excluded: chain A residue 1098 ASN Chi-restraints excluded: chain B residue 779 GLN Chi-restraints excluded: chain B residue 840 CYS Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1098 ASN Chi-restraints excluded: chain C residue 840 CYS Chi-restraints excluded: chain C residue 954 GLN Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1071 GLN Chi-restraints excluded: chain C residue 1098 ASN Chi-restraints excluded: chain C residue 1117 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 68 optimal weight: 3.9990 chunk 73 optimal weight: 3.9990 chunk 115 optimal weight: 1.9990 chunk 3 optimal weight: 0.9980 chunk 23 optimal weight: 3.9990 chunk 50 optimal weight: 1.9990 chunk 117 optimal weight: 0.3980 chunk 16 optimal weight: 2.9990 chunk 85 optimal weight: 1.9990 chunk 97 optimal weight: 0.9980 chunk 96 optimal weight: 0.0170 overall best weight: 0.8820 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 774 GLN B 774 GLN C 774 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3865 r_free = 0.3865 target = 0.166653 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.132122 restraints weight = 9206.671| |-----------------------------------------------------------------------------| r_work (start): 0.3493 rms_B_bonded: 1.90 r_work: 0.3356 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.3216 rms_B_bonded: 4.34 restraints_weight: 0.2500 r_work (final): 0.3216 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7820 moved from start: 0.3646 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 9927 Z= 0.167 Angle : 0.646 12.628 13644 Z= 0.314 Chirality : 0.046 0.284 1680 Planarity : 0.006 0.067 1737 Dihedral : 5.709 47.857 1992 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 3.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 2.50 % Allowed : 17.14 % Favored : 80.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.70 (0.22), residues: 1278 helix: 2.09 (0.21), residues: 600 sheet: -0.35 (0.34), residues: 183 loop : -1.30 (0.23), residues: 495 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP B 886 HIS 0.004 0.002 HIS A1064 PHE 0.020 0.002 PHE C 927 TYR 0.019 0.002 TYR B 741 ARG 0.010 0.001 ARG A 765 Details of bonding type rmsd link_NAG-ASN : bond 0.00785 ( 18) link_NAG-ASN : angle 4.38150 ( 54) link_BETA1-4 : bond 0.00440 ( 12) link_BETA1-4 : angle 1.60187 ( 36) hydrogen bonds : bond 0.04845 ( 555) hydrogen bonds : angle 5.05863 ( 1602) SS BOND : bond 0.00280 ( 21) SS BOND : angle 1.11550 ( 42) covalent geometry : bond 0.00394 ( 9876) covalent geometry : angle 0.57801 (13512) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6791.50 seconds wall clock time: 117 minutes 24.49 seconds (7044.49 seconds total)