Starting phenix.real_space_refine on Sat Feb 7 07:50:43 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7wti_32787/02_2026/7wti_32787.cif Found real_map, /net/cci-nas-00/data/ceres_data/7wti_32787/02_2026/7wti_32787.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7wti_32787/02_2026/7wti_32787.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7wti_32787/02_2026/7wti_32787.map" model { file = "/net/cci-nas-00/data/ceres_data/7wti_32787/02_2026/7wti_32787.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7wti_32787/02_2026/7wti_32787.cif" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.002 sd= 0.064 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 141 5.16 5 C 20127 2.51 5 N 5193 2.21 5 O 6075 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 30 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5952/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 31536 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 8623 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1098, 8623 Classifications: {'peptide': 1098} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 61, 'TRANS': 1036} Chain breaks: 4 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'HIS:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "B" Number of atoms: 8623 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1098, 8623 Classifications: {'peptide': 1098} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'CIS': 1, 'PTRANS': 61, 'TRANS': 1035} Chain breaks: 4 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'HIS:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "C" Number of atoms: 8623 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1098, 8623 Classifications: {'peptide': 1098} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 61, 'TRANS': 1036} Chain breaks: 4 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'HIS:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "H" Number of atoms: 912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 912 Classifications: {'peptide': 118} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 6, 'TRANS': 111} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "I" Number of atoms: 912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 912 Classifications: {'peptide': 118} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 6, 'TRANS': 111} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "K" Number of atoms: 809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 809 Classifications: {'peptide': 111} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 104} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "L" Number of atoms: 809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 809 Classifications: {'peptide': 111} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 104} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "G" Number of atoms: 912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 912 Classifications: {'peptide': 118} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 6, 'TRANS': 111} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "J" Number of atoms: 809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 809 Classifications: {'peptide': 111} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 104} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "A" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 168 Unusual residues: {'NAG': 12} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 12 Chain: "B" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 168 Unusual residues: {'NAG': 12} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 12 Chain: "C" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 168 Unusual residues: {'NAG': 12} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 12 Time building chain proxies: 7.70, per 1000 atoms: 0.24 Number of scatterers: 31536 At special positions: 0 Unit cell: (162.64, 172.27, 231.12, 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 141 16.00 O 6075 8.00 N 5193 7.00 C 20127 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=45, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 163 " distance=2.03 Simple disulfide: pdb=" SG CYS A 293 " - pdb=" SG CYS A 303 " distance=2.03 Simple disulfide: pdb=" SG CYS A 338 " - pdb=" SG CYS A 363 " distance=2.02 Simple disulfide: pdb=" SG CYS A 381 " - pdb=" SG CYS A 434 " distance=2.04 Simple disulfide: pdb=" SG CYS A 393 " - pdb=" SG CYS A 527 " distance=2.03 Simple disulfide: pdb=" SG CYS A 482 " - pdb=" SG CYS A 490 " distance=2.03 Simple disulfide: pdb=" SG CYS A 619 " - pdb=" SG CYS A 651 " distance=2.03 Simple disulfide: pdb=" SG CYS A 664 " - pdb=" SG CYS A 673 " distance=2.03 Simple disulfide: pdb=" SG CYS A 740 " - pdb=" SG CYS A 762 " distance=2.03 Simple disulfide: pdb=" SG CYS A 745 " - pdb=" SG CYS A 751 " distance=2.03 Simple disulfide: pdb=" SG CYS A1034 " - pdb=" SG CYS A1045 " distance=2.04 Simple disulfide: pdb=" SG CYS A1084 " - pdb=" SG CYS A1128 " distance=2.03 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 163 " distance=2.03 Simple disulfide: pdb=" SG CYS B 293 " - pdb=" SG CYS B 303 " distance=2.04 Simple disulfide: pdb=" SG CYS B 338 " - pdb=" SG CYS B 363 " distance=2.03 Simple disulfide: pdb=" SG CYS B 381 " - pdb=" SG CYS B 434 " distance=2.04 Simple disulfide: pdb=" SG CYS B 393 " - pdb=" SG CYS B 527 " distance=2.03 Simple disulfide: pdb=" SG CYS B 482 " - pdb=" SG CYS B 490 " distance=2.03 Simple disulfide: pdb=" SG CYS B 619 " - pdb=" SG CYS B 651 " distance=2.03 Simple disulfide: pdb=" SG CYS B 664 " - pdb=" SG CYS B 673 " distance=2.03 Simple disulfide: pdb=" SG CYS B 740 " - pdb=" SG CYS B 762 " distance=2.03 Simple disulfide: pdb=" SG CYS B 745 " - pdb=" SG CYS B 751 " distance=2.03 Simple disulfide: pdb=" SG CYS B1034 " - pdb=" SG CYS B1045 " distance=2.03 Simple disulfide: pdb=" SG CYS B1084 " - pdb=" SG CYS B1128 " distance=2.04 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.04 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 163 " distance=2.03 Simple disulfide: pdb=" SG CYS C 293 " - pdb=" SG CYS C 303 " distance=2.03 Simple disulfide: pdb=" SG CYS C 338 " - pdb=" SG CYS C 363 " distance=2.03 Simple disulfide: pdb=" SG CYS C 381 " - pdb=" SG CYS C 434 " distance=2.03 Simple disulfide: pdb=" SG CYS C 393 " - pdb=" SG CYS C 527 " distance=2.04 Simple disulfide: pdb=" SG CYS C 482 " - pdb=" SG CYS C 490 " distance=2.03 Simple disulfide: pdb=" SG CYS C 619 " - pdb=" SG CYS C 651 " distance=2.03 Simple disulfide: pdb=" SG CYS C 664 " - pdb=" SG CYS C 673 " distance=2.03 Simple disulfide: pdb=" SG CYS C 740 " - pdb=" SG CYS C 762 " distance=2.03 Simple disulfide: pdb=" SG CYS C 745 " - pdb=" SG CYS C 751 " distance=2.03 Simple disulfide: pdb=" SG CYS C1034 " - pdb=" SG CYS C1045 " distance=2.04 Simple disulfide: pdb=" SG CYS C1084 " - pdb=" SG CYS C1128 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 97 " distance=2.03 Simple disulfide: pdb=" SG CYS I 22 " - pdb=" SG CYS I 97 " distance=2.04 Simple disulfide: pdb=" SG CYS K 22 " - pdb=" SG CYS K 90 " distance=2.03 Simple disulfide: pdb=" SG CYS L 22 " - pdb=" SG CYS L 90 " distance=2.03 Simple disulfide: pdb=" SG CYS G 22 " - pdb=" SG CYS G 97 " distance=2.04 Simple disulfide: pdb=" SG CYS J 22 " - pdb=" SG CYS J 90 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 233 " " NAG A1303 " - " ASN A 284 " " NAG A1304 " - " ASN A 333 " " NAG A1305 " - " ASN A 345 " " NAG A1306 " - " ASN A 618 " " NAG A1307 " - " ASN A 711 " " NAG A1308 " - " ASN A 719 " " NAG A1309 " - " ASN A 803 " " NAG A1310 " - " ASN A1076 " " NAG A1311 " - " ASN A1100 " " NAG A1312 " - " ASN A1136 " " NAG B1301 " - " ASN B 61 " " NAG B1302 " - " ASN B 233 " " NAG B1303 " - " ASN B 284 " " NAG B1304 " - " ASN B 333 " " NAG B1305 " - " ASN B 345 " " NAG B1306 " - " ASN B 618 " " NAG B1307 " - " ASN B 711 " " NAG B1308 " - " ASN B 719 " " NAG B1309 " - " ASN B 803 " " NAG B1310 " - " ASN B1076 " " NAG B1311 " - " ASN B1100 " " NAG B1312 " - " ASN B1136 " " NAG C1301 " - " ASN C 61 " " NAG C1302 " - " ASN C 233 " " NAG C1303 " - " ASN C 284 " " NAG C1304 " - " ASN C 333 " " NAG C1305 " - " ASN C 345 " " NAG C1306 " - " ASN C 618 " " NAG C1307 " - " ASN C 711 " " NAG C1308 " - " ASN C 719 " " NAG C1309 " - " ASN C 803 " " NAG C1310 " - " ASN C1076 " " NAG C1311 " - " ASN C1100 " " NAG C1312 " - " ASN C1136 " Time building additional restraints: 2.56 Conformation dependent library (CDL) restraints added in 1.3 seconds 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7434 Finding SS restraints... Secondary structure from input PDB file: 65 helices and 62 sheets defined 18.5% alpha, 20.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.32 Creating SS restraints... Processing helix chain 'A' and resid 296 through 304 Processing helix chain 'A' and resid 339 through 344 removed outlier: 3.854A pdb=" N VAL A 343 " --> pdb=" O PRO A 339 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE A 344 " --> pdb=" O PHE A 340 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 339 through 344' Processing helix chain 'A' and resid 386 through 391 removed outlier: 3.646A pdb=" N LEU A 389 " --> pdb=" O PRO A 386 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ASN A 390 " --> pdb=" O THR A 387 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASP A 391 " --> pdb=" O LYS A 388 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 386 through 391' Processing helix chain 'A' and resid 405 through 410 removed outlier: 4.057A pdb=" N GLU A 408 " --> pdb=" O ARG A 405 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL A 409 " --> pdb=" O GLY A 406 " (cutoff:3.500A) Processing helix chain 'A' and resid 739 through 746 removed outlier: 3.861A pdb=" N TYR A 743 " --> pdb=" O ASP A 739 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ILE A 744 " --> pdb=" O CYS A 740 " (cutoff:3.500A) Processing helix chain 'A' and resid 748 through 750 No H-bonds generated for 'chain 'A' and resid 748 through 750' Processing helix chain 'A' and resid 751 through 757 removed outlier: 3.766A pdb=" N GLN A 757 " --> pdb=" O ASN A 753 " (cutoff:3.500A) Processing helix chain 'A' and resid 760 through 785 removed outlier: 3.900A pdb=" N GLN A 764 " --> pdb=" O SER A 760 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU A 765 " --> pdb=" O PHE A 761 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP A 777 " --> pdb=" O ALA A 773 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N PHE A 784 " --> pdb=" O THR A 780 " (cutoff:3.500A) Processing helix chain 'A' and resid 818 through 828 removed outlier: 3.751A pdb=" N ASN A 826 " --> pdb=" O ASP A 822 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LYS A 827 " --> pdb=" O LEU A 823 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL A 828 " --> pdb=" O LEU A 824 " (cutoff:3.500A) Processing helix chain 'A' and resid 868 through 886 removed outlier: 3.591A pdb=" N ILE A 872 " --> pdb=" O THR A 868 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ALA A 873 " --> pdb=" O ASP A 869 " (cutoff:3.500A) Processing helix chain 'A' and resid 888 through 892 removed outlier: 3.612A pdb=" N GLY A 891 " --> pdb=" O TRP A 888 " (cutoff:3.500A) Processing helix chain 'A' and resid 899 through 904 Processing helix chain 'A' and resid 921 through 943 removed outlier: 3.810A pdb=" N GLN A 928 " --> pdb=" O LEU A 924 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE A 929 " --> pdb=" O ILE A 925 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ALA A 932 " --> pdb=" O GLN A 928 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ILE A 936 " --> pdb=" O ALA A 932 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLN A 937 " --> pdb=" O ILE A 933 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASP A 938 " --> pdb=" O GLY A 934 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LEU A 940 " --> pdb=" O ILE A 936 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N SER A 941 " --> pdb=" O GLN A 937 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THR A 943 " --> pdb=" O SER A 939 " (cutoff:3.500A) Processing helix chain 'A' and resid 947 through 970 removed outlier: 3.838A pdb=" N ASP A 952 " --> pdb=" O GLY A 948 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N VAL A 953 " --> pdb=" O LYS A 949 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN A 962 " --> pdb=" O ALA A 958 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL A 965 " --> pdb=" O LEU A 961 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LYS A 966 " --> pdb=" O ASN A 962 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLN A 967 " --> pdb=" O THR A 963 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N LEU A 968 " --> pdb=" O LEU A 964 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N SER A 969 " --> pdb=" O VAL A 965 " (cutoff:3.500A) Processing helix chain 'A' and resid 979 through 986 Processing helix chain 'A' and resid 987 through 990 Processing helix chain 'A' and resid 991 through 1034 removed outlier: 5.088A pdb=" N ARG A 997 " --> pdb=" O VAL A 993 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N LEU A 998 " --> pdb=" O GLN A 994 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU A1026 " --> pdb=" O ALA A1022 " (cutoff:3.500A) Processing helix chain 'A' and resid 1118 through 1120 No H-bonds generated for 'chain 'A' and resid 1118 through 1120' Processing helix chain 'A' and resid 1143 through 1163 removed outlier: 4.118A pdb=" N LEU A1147 " --> pdb=" O LEU A1143 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N PHE A1150 " --> pdb=" O GLU A1146 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLU A1152 " --> pdb=" O ASP A1148 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLU A1153 " --> pdb=" O SER A1149 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N SER A1163 " --> pdb=" O LYS A1159 " (cutoff:3.500A) Processing helix chain 'B' and resid 296 through 304 Processing helix chain 'B' and resid 339 through 345 removed outlier: 3.884A pdb=" N VAL B 343 " --> pdb=" O PRO B 339 " (cutoff:3.500A) Processing helix chain 'B' and resid 369 through 373 removed outlier: 3.650A pdb=" N ASN B 372 " --> pdb=" O VAL B 369 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 removed outlier: 3.989A pdb=" N GLU B 408 " --> pdb=" O ARG B 405 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL B 409 " --> pdb=" O GLY B 406 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG B 410 " --> pdb=" O ASP B 407 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 405 through 410' Processing helix chain 'B' and resid 636 through 640 removed outlier: 3.962A pdb=" N SER B 639 " --> pdb=" O ARG B 636 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N THR B 640 " --> pdb=" O VAL B 637 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 636 through 640' Processing helix chain 'B' and resid 740 through 745 Processing helix chain 'B' and resid 750 through 757 removed outlier: 3.531A pdb=" N LEU B 754 " --> pdb=" O GLU B 750 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU B 756 " --> pdb=" O SER B 752 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N GLN B 757 " --> pdb=" O ASN B 753 " (cutoff:3.500A) Processing helix chain 'B' and resid 760 through 785 removed outlier: 3.599A pdb=" N GLY B 771 " --> pdb=" O ARG B 767 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N ASP B 777 " --> pdb=" O ALA B 773 " (cutoff:3.500A) Processing helix chain 'B' and resid 818 through 828 removed outlier: 3.523A pdb=" N LEU B 824 " --> pdb=" O ILE B 820 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N VAL B 828 " --> pdb=" O LEU B 824 " (cutoff:3.500A) Processing helix chain 'B' and resid 868 through 884 Processing helix chain 'B' and resid 888 through 892 removed outlier: 3.670A pdb=" N GLY B 891 " --> pdb=" O TRP B 888 " (cutoff:3.500A) Processing helix chain 'B' and resid 900 through 909 removed outlier: 3.814A pdb=" N MET B 904 " --> pdb=" O PHE B 900 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ALA B 905 " --> pdb=" O PRO B 901 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASN B 909 " --> pdb=" O ALA B 905 " (cutoff:3.500A) Processing helix chain 'B' and resid 915 through 920 removed outlier: 4.364A pdb=" N TYR B 919 " --> pdb=" O GLN B 915 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N GLU B 920 " --> pdb=" O ASN B 916 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 915 through 920' Processing helix chain 'B' and resid 921 through 943 removed outlier: 3.635A pdb=" N ALA B 932 " --> pdb=" O GLN B 928 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE B 933 " --> pdb=" O PHE B 929 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLY B 934 " --> pdb=" O ASN B 930 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS B 935 " --> pdb=" O SER B 931 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ILE B 936 " --> pdb=" O ALA B 932 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLN B 937 " --> pdb=" O ILE B 933 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ASP B 938 " --> pdb=" O GLY B 934 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N SER B 941 " --> pdb=" O GLN B 937 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N THR B 943 " --> pdb=" O SER B 939 " (cutoff:3.500A) Processing helix chain 'B' and resid 947 through 967 removed outlier: 3.727A pdb=" N LEU B 961 " --> pdb=" O ASN B 957 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LYS B 966 " --> pdb=" O ASN B 962 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLN B 967 " --> pdb=" O THR B 963 " (cutoff:3.500A) Processing helix chain 'B' and resid 978 through 980 No H-bonds generated for 'chain 'B' and resid 978 through 980' Processing helix chain 'B' and resid 981 through 986 removed outlier: 4.388A pdb=" N ARG B 985 " --> pdb=" O ASP B 981 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU B 986 " --> pdb=" O ILE B 982 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 981 through 986' Processing helix chain 'B' and resid 987 through 1034 removed outlier: 3.521A pdb=" N GLY B1001 " --> pdb=" O ARG B 997 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU B1026 " --> pdb=" O ALA B1022 " (cutoff:3.500A) Processing helix chain 'B' and resid 1118 through 1120 No H-bonds generated for 'chain 'B' and resid 1118 through 1120' Processing helix chain 'B' and resid 1143 through 1148 removed outlier: 3.848A pdb=" N ASP B1148 " --> pdb=" O GLN B1144 " (cutoff:3.500A) Processing helix chain 'B' and resid 1150 through 1156 Processing helix chain 'C' and resid 296 through 306 Processing helix chain 'C' and resid 340 through 345 Processing helix chain 'C' and resid 385 through 389 removed outlier: 3.635A pdb=" N LYS C 388 " --> pdb=" O SER C 385 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU C 389 " --> pdb=" O PRO C 386 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 385 through 389' Processing helix chain 'C' and resid 621 through 626 Processing helix chain 'C' and resid 635 through 640 removed outlier: 3.801A pdb=" N TYR C 638 " --> pdb=" O TRP C 635 " (cutoff:3.500A) Processing helix chain 'C' and resid 739 through 745 removed outlier: 3.572A pdb=" N TYR C 743 " --> pdb=" O ASP C 739 " (cutoff:3.500A) Processing helix chain 'C' and resid 748 through 753 removed outlier: 3.852A pdb=" N ASN C 753 " --> pdb=" O THR C 749 " (cutoff:3.500A) Processing helix chain 'C' and resid 754 through 759 removed outlier: 3.605A pdb=" N GLY C 759 " --> pdb=" O LEU C 756 " (cutoff:3.500A) Processing helix chain 'C' and resid 761 through 785 removed outlier: 3.725A pdb=" N ASP C 777 " --> pdb=" O ALA C 773 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA C 785 " --> pdb=" O GLN C 781 " (cutoff:3.500A) Processing helix chain 'C' and resid 818 through 828 removed outlier: 3.970A pdb=" N ASN C 826 " --> pdb=" O ASP C 822 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS C 827 " --> pdb=" O LEU C 823 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N VAL C 828 " --> pdb=" O LEU C 824 " (cutoff:3.500A) Processing helix chain 'C' and resid 853 through 858 removed outlier: 4.147A pdb=" N LYS C 856 " --> pdb=" O CYS C 853 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N PHE C 857 " --> pdb=" O ALA C 854 " (cutoff:3.500A) Processing helix chain 'C' and resid 870 through 886 removed outlier: 3.733A pdb=" N ILE C 884 " --> pdb=" O LEU C 880 " (cutoff:3.500A) Processing helix chain 'C' and resid 888 through 892 removed outlier: 3.526A pdb=" N GLY C 891 " --> pdb=" O TRP C 888 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA C 892 " --> pdb=" O THR C 889 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 888 through 892' Processing helix chain 'C' and resid 899 through 908 removed outlier: 3.588A pdb=" N TYR C 906 " --> pdb=" O MET C 902 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N PHE C 908 " --> pdb=" O MET C 904 " (cutoff:3.500A) Processing helix chain 'C' and resid 914 through 920 removed outlier: 3.864A pdb=" N LEU C 918 " --> pdb=" O GLN C 915 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N TYR C 919 " --> pdb=" O ASN C 916 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N GLU C 920 " --> pdb=" O VAL C 917 " (cutoff:3.500A) Processing helix chain 'C' and resid 921 through 935 removed outlier: 4.252A pdb=" N ASN C 927 " --> pdb=" O LYS C 923 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN C 928 " --> pdb=" O LEU C 924 " (cutoff:3.500A) Processing helix chain 'C' and resid 935 through 943 removed outlier: 3.632A pdb=" N SER C 942 " --> pdb=" O ASP C 938 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N THR C 943 " --> pdb=" O SER C 939 " (cutoff:3.500A) Processing helix chain 'C' and resid 947 through 957 removed outlier: 4.265A pdb=" N VAL C 953 " --> pdb=" O LYS C 949 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ASN C 957 " --> pdb=" O VAL C 953 " (cutoff:3.500A) Processing helix chain 'C' and resid 958 through 967 Processing helix chain 'C' and resid 968 through 970 No H-bonds generated for 'chain 'C' and resid 968 through 970' Processing helix chain 'C' and resid 981 through 985 Processing helix chain 'C' and resid 987 through 1034 removed outlier: 4.593A pdb=" N GLU C 992 " --> pdb=" O PRO C 988 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N VAL C 993 " --> pdb=" O PRO C 989 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N THR C1000 " --> pdb=" O ASP C 996 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N GLY C1001 " --> pdb=" O ARG C 997 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ARG C1002 " --> pdb=" O LEU C 998 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE C1015 " --> pdb=" O THR C1011 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU C1026 " --> pdb=" O ALA C1022 " (cutoff:3.500A) Processing helix chain 'C' and resid 1150 through 1162 Processing helix chain 'I' and resid 65 through 69 removed outlier: 3.919A pdb=" N LEU I 69 " --> pdb=" O LYS I 66 " (cutoff:3.500A) Processing helix chain 'G' and resid 88 through 92 removed outlier: 3.883A pdb=" N THR G 92 " --> pdb=" O PRO G 89 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 31 removed outlier: 4.496A pdb=" N ALA A 27 " --> pdb=" O TRP A 64 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N SER A 60 " --> pdb=" O SER A 31 " (cutoff:3.500A) removed outlier: 8.296A pdb=" N ASN A 61 " --> pdb=" O TYR A 271 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N TYR A 271 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THR A 63 " --> pdb=" O VAL A 269 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N VAL A 269 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ALA A 266 " --> pdb=" O ILE A 95 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N SER A 202 " --> pdb=" O PRO A 224 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 55 removed outlier: 3.860A pdb=" N ASP A 289 " --> pdb=" O LYS A 280 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 84 through 85 removed outlier: 7.091A pdb=" N ARG A 236 " --> pdb=" O PHE A 106 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N PHE A 106 " --> pdb=" O ARG A 236 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N GLN A 238 " --> pdb=" O TRP A 104 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N TRP A 104 " --> pdb=" O GLN A 238 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N LEU A 240 " --> pdb=" O ARG A 102 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 313 through 314 removed outlier: 4.304A pdb=" N THR A 601 " --> pdb=" O GLY A 313 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 313 through 314 removed outlier: 4.304A pdb=" N THR A 601 " --> pdb=" O GLY A 313 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLY A 596 " --> pdb=" O GLN A 615 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 326 through 330 removed outlier: 6.539A pdb=" N GLU A 326 " --> pdb=" O ASN A 542 " (cutoff:3.500A) removed outlier: 8.494A pdb=" N ASN A 544 " --> pdb=" O GLU A 326 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N ILE A 328 " --> pdb=" O ASN A 544 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL A 541 " --> pdb=" O GLY A 552 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N PHE A 543 " --> pdb=" O GLY A 550 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY A 550 " --> pdb=" O PHE A 543 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N PHE A 545 " --> pdb=" O LEU A 548 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 363 through 364 removed outlier: 6.685A pdb=" N CYS A 363 " --> pdb=" O CYS A 527 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL A 526 " --> pdb=" O PHE A 394 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 435 through 437 Processing sheet with id=AA9, first strand: chain 'A' and resid 454 through 456 Processing sheet with id=AB1, first strand: chain 'A' and resid 656 through 657 removed outlier: 6.407A pdb=" N GLU A 656 " --> pdb=" O ALA A 696 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ALA A 674 " --> pdb=" O PRO A 667 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 714 through 721 removed outlier: 6.608A pdb=" N ALA A 715 " --> pdb=" O ASN A1076 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N ASN A1076 " --> pdb=" O ALA A 715 " (cutoff:3.500A) removed outlier: 6.268A pdb=" N GLU A1074 " --> pdb=" O PRO A 717 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLY A1061 " --> pdb=" O ALA A1058 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA A1058 " --> pdb=" O GLY A1061 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N MET A1052 " --> pdb=" O VAL A1067 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N TYR A1069 " --> pdb=" O HIS A1050 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N HIS A1050 " --> pdb=" O TYR A1069 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 724 through 730 removed outlier: 3.572A pdb=" N ALA A1080 " --> pdb=" O PHE A1097 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N PHE A1097 " --> pdb=" O ALA A1080 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N VAL A1096 " --> pdb=" O THR A1107 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N THR A1107 " --> pdb=" O VAL A1096 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 1122 through 1127 removed outlier: 4.776A pdb=" N ALA A1089 " --> pdb=" O SER A1125 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N CYS A1084 " --> pdb=" O VAL A1135 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 27 through 31 removed outlier: 4.207A pdb=" N ALA B 266 " --> pdb=" O ILE B 95 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE B 200 " --> pdb=" O VAL B 226 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N VAL B 226 " --> pdb=" O ILE B 200 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 42 through 43 Processing sheet with id=AB7, first strand: chain 'B' and resid 48 through 49 removed outlier: 3.558A pdb=" N HIS B 49 " --> pdb=" O LEU B 279 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 48 through 49 removed outlier: 3.558A pdb=" N HIS B 49 " --> pdb=" O LEU B 279 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ASP B 289 " --> pdb=" O LYS B 280 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 83 through 84 removed outlier: 4.185A pdb=" N PHE B 237 " --> pdb=" O LEU B 84 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N GLN B 238 " --> pdb=" O TRP B 104 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N TRP B 104 " --> pdb=" O GLN B 238 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N LEU B 240 " --> pdb=" O ARG B 102 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 115 through 120 Processing sheet with id=AC2, first strand: chain 'B' and resid 313 through 314 removed outlier: 3.522A pdb=" N GLY B 313 " --> pdb=" O THR B 601 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N THR B 601 " --> pdb=" O GLY B 313 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 327 through 329 removed outlier: 6.672A pdb=" N ILE B 328 " --> pdb=" O ASN B 544 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC3 Processing sheet with id=AC4, first strand: chain 'B' and resid 358 through 360 Processing sheet with id=AC5, first strand: chain 'B' and resid 402 through 403 removed outlier: 3.868A pdb=" N VAL B 512 " --> pdb=" O PHE B 402 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 454 through 456 removed outlier: 3.600A pdb=" N TYR B 455 " --> pdb=" O ARG B 495 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG B 495 " --> pdb=" O TYR B 455 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'B' and resid 475 through 476 removed outlier: 3.606A pdb=" N TYR B 475 " --> pdb=" O TYR B 491 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR B 491 " --> pdb=" O TYR B 475 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC7 Processing sheet with id=AC8, first strand: chain 'B' and resid 553 through 556 removed outlier: 3.960A pdb=" N THR B 590 " --> pdb=" O VAL B 553 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 661 through 662 removed outlier: 4.007A pdb=" N TYR B 662 " --> pdb=" O THR B 698 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SER B 693 " --> pdb=" O GLN B 677 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN B 677 " --> pdb=" O SER B 693 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ILE B 695 " --> pdb=" O SER B 675 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER B 675 " --> pdb=" O ILE B 695 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N ILE B 672 " --> pdb=" O ILE B 668 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ILE B 668 " --> pdb=" O ILE B 672 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 714 through 717 Processing sheet with id=AD2, first strand: chain 'B' and resid 720 through 721 removed outlier: 3.572A pdb=" N VAL B1070 " --> pdb=" O THR B 721 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 720 through 721 removed outlier: 3.572A pdb=" N VAL B1070 " --> pdb=" O THR B 721 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N VAL B1067 " --> pdb=" O LEU B1051 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 728 through 729 removed outlier: 3.689A pdb=" N GLY B1061 " --> pdb=" O ALA B1058 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ALA B1058 " --> pdb=" O GLY B1061 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 736 through 737 removed outlier: 3.546A pdb=" N THR B 861 " --> pdb=" O SER B 737 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 1122 through 1124 removed outlier: 3.536A pdb=" N CYS B1084 " --> pdb=" O VAL B1135 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 1096 through 1099 Processing sheet with id=AD8, first strand: chain 'C' and resid 27 through 31 removed outlier: 3.784A pdb=" N SER C 60 " --> pdb=" O SER C 31 " (cutoff:3.500A) removed outlier: 7.885A pdb=" N ASN C 61 " --> pdb=" O TYR C 271 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N TYR C 271 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR C 63 " --> pdb=" O VAL C 269 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL C 269 " --> pdb=" O THR C 63 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR C 267 " --> pdb=" O PHE C 65 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ALA C 266 " --> pdb=" O ILE C 95 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N SER C 202 " --> pdb=" O PRO C 224 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 48 through 55 removed outlier: 3.851A pdb=" N ASP C 289 " --> pdb=" O LYS C 280 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 103 through 106 removed outlier: 3.903A pdb=" N PHE C 165 " --> pdb=" O VAL C 130 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 313 through 314 removed outlier: 4.018A pdb=" N THR C 601 " --> pdb=" O GLY C 313 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N SER C 598 " --> pdb=" O LEU C 613 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 326 through 327 removed outlier: 7.608A pdb=" N GLU C 326 " --> pdb=" O ASN C 542 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLY C 550 " --> pdb=" O PHE C 543 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 357 through 360 removed outlier: 3.994A pdb=" N ILE C 360 " --> pdb=" O VAL C 397 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N VAL C 397 " --> pdb=" O ILE C 360 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 455 through 456 removed outlier: 3.975A pdb=" N ARG C 495 " --> pdb=" O TYR C 455 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 656 through 662 removed outlier: 3.755A pdb=" N ALA C 696 " --> pdb=" O GLU C 656 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N THR C 698 " --> pdb=" O VAL C 658 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N ASN C 660 " --> pdb=" O THR C 698 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N TYR C 697 " --> pdb=" O CYS C 673 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N CYS C 673 " --> pdb=" O TYR C 697 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ILE C 666 " --> pdb=" O ALA C 674 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 713 through 717 removed outlier: 4.094A pdb=" N ALA C1080 " --> pdb=" O PHE C1097 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N PHE C1097 " --> pdb=" O ALA C1080 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 720 through 721 removed outlier: 3.789A pdb=" N MET C1052 " --> pdb=" O VAL C1067 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N TYR C1069 " --> pdb=" O HIS C1050 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N HIS C1050 " --> pdb=" O TYR C1069 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 724 through 730 Processing sheet with id=AF1, first strand: chain 'C' and resid 736 through 738 Processing sheet with id=AF2, first strand: chain 'C' and resid 1122 through 1124 removed outlier: 3.552A pdb=" N CYS C1084 " --> pdb=" O VAL C1135 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'H' and resid 3 through 7 removed outlier: 3.550A pdb=" N THR H 3 " --> pdb=" O SER H 25 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'H' and resid 11 through 12 Processing sheet with id=AF5, first strand: chain 'H' and resid 59 through 61 removed outlier: 5.144A pdb=" N TRP H 49 " --> pdb=" O ARG H 40 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N ARG H 40 " --> pdb=" O TRP H 49 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'I' and resid 4 through 7 Processing sheet with id=AF7, first strand: chain 'I' and resid 11 through 12 removed outlier: 8.020A pdb=" N VAL I 12 " --> pdb=" O LEU I 114 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N ALA I 116 " --> pdb=" O VAL I 12 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N THR I 94 " --> pdb=" O GLN I 41 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA I 51 " --> pdb=" O TRP I 38 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N ARG I 40 " --> pdb=" O TRP I 49 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N TRP I 49 " --> pdb=" O ARG I 40 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'K' and resid 9 through 10 removed outlier: 6.595A pdb=" N LYS K 107 " --> pdb=" O VAL K 10 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF8 Processing sheet with id=AF9, first strand: chain 'K' and resid 18 through 22 removed outlier: 3.678A pdb=" N ILE K 18 " --> pdb=" O ILE K 77 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'K' and resid 47 through 50 removed outlier: 5.206A pdb=" N LEU K 48 " --> pdb=" O GLN K 39 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N GLN K 39 " --> pdb=" O LEU K 48 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N SER K 92 " --> pdb=" O ALA K 101 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA K 101 " --> pdb=" O SER K 92 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'L' and resid 10 through 11 removed outlier: 6.922A pdb=" N VAL L 10 " --> pdb=" O THR L 109 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG2 Processing sheet with id=AG3, first strand: chain 'L' and resid 19 through 22 Processing sheet with id=AG4, first strand: chain 'L' and resid 44 through 50 removed outlier: 7.336A pdb=" N HIS L 41 " --> pdb=" O PRO L 46 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N LEU L 48 " --> pdb=" O GLN L 39 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N GLN L 39 " --> pdb=" O LEU L 48 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'G' and resid 3 through 7 removed outlier: 3.860A pdb=" N THR G 3 " --> pdb=" O SER G 25 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'G' and resid 11 through 12 removed outlier: 6.846A pdb=" N VAL G 36 " --> pdb=" O LEU G 52 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N LEU G 52 " --> pdb=" O VAL G 36 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N TRP G 38 " --> pdb=" O LEU G 50 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'J' and resid 4 through 5 Processing sheet with id=AG8, first strand: chain 'J' and resid 47 through 51 removed outlier: 5.551A pdb=" N LEU J 48 " --> pdb=" O GLN J 39 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N GLN J 39 " --> pdb=" O LEU J 48 " (cutoff:3.500A) 863 hydrogen bonds defined for protein. 2322 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: 7.16 Time building geometry restraints manager: 3.43 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 9609 1.34 - 1.46: 8121 1.46 - 1.59: 14379 1.59 - 1.71: 0 1.71 - 1.84: 180 Bond restraints: 32289 Sorted by residual: bond pdb=" C PRO B 988 " pdb=" N PRO B 989 " ideal model delta sigma weight residual 1.336 1.379 -0.043 1.20e-02 6.94e+03 1.31e+01 bond pdb=" N ASN B 333 " pdb=" CA ASN B 333 " ideal model delta sigma weight residual 1.456 1.492 -0.036 1.23e-02 6.61e+03 8.78e+00 bond pdb=" N ILE B 334 " pdb=" CA ILE B 334 " ideal model delta sigma weight residual 1.457 1.489 -0.032 1.19e-02 7.06e+03 7.19e+00 bond pdb=" C1 NAG C1310 " pdb=" O5 NAG C1310 " ideal model delta sigma weight residual 1.406 1.453 -0.047 2.00e-02 2.50e+03 5.63e+00 bond pdb=" N THR B 335 " pdb=" CA THR B 335 " ideal model delta sigma weight residual 1.456 1.483 -0.027 1.16e-02 7.43e+03 5.44e+00 ... (remaining 32284 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.61: 42931 2.61 - 5.23: 854 5.23 - 7.84: 129 7.84 - 10.46: 33 10.46 - 13.07: 12 Bond angle restraints: 43959 Sorted by residual: angle pdb=" C MET G 87 " pdb=" N ASP G 88 " pdb=" CA ASP G 88 " ideal model delta sigma weight residual 122.65 135.57 -12.92 1.66e+00 3.63e-01 6.06e+01 angle pdb=" C ASN B 333 " pdb=" CA ASN B 333 " pdb=" CB ASN B 333 " ideal model delta sigma weight residual 109.72 99.36 10.36 1.66e+00 3.63e-01 3.90e+01 angle pdb=" N PRO B 332 " pdb=" CA PRO B 332 " pdb=" C PRO B 332 " ideal model delta sigma weight residual 111.41 119.25 -7.84 1.50e+00 4.44e-01 2.73e+01 angle pdb=" C HIS B 143 " pdb=" N LYS B 144 " pdb=" CA LYS B 144 " ideal model delta sigma weight residual 121.54 131.18 -9.64 1.91e+00 2.74e-01 2.55e+01 angle pdb=" C ALA A 572 " pdb=" N ASP A 573 " pdb=" CA ASP A 573 " ideal model delta sigma weight residual 121.54 130.82 -9.28 1.91e+00 2.74e-01 2.36e+01 ... (remaining 43954 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.77: 17619 17.77 - 35.54: 1704 35.54 - 53.31: 285 53.31 - 71.07: 70 71.07 - 88.84: 29 Dihedral angle restraints: 19707 sinusoidal: 8133 harmonic: 11574 Sorted by residual: dihedral pdb=" CB CYS B 482 " pdb=" SG CYS B 482 " pdb=" SG CYS B 490 " pdb=" CB CYS B 490 " ideal model delta sinusoidal sigma weight residual 93.00 175.28 -82.28 1 1.00e+01 1.00e-02 8.31e+01 dihedral pdb=" CA LYS B 446 " pdb=" C LYS B 446 " pdb=" N VAL B 447 " pdb=" CA VAL B 447 " ideal model delta harmonic sigma weight residual 180.00 -135.04 -44.96 0 5.00e+00 4.00e-02 8.08e+01 dihedral pdb=" CB CYS A 664 " pdb=" SG CYS A 664 " pdb=" SG CYS A 673 " pdb=" CB CYS A 673 " ideal model delta sinusoidal sigma weight residual 93.00 173.51 -80.51 1 1.00e+01 1.00e-02 8.02e+01 ... (remaining 19704 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.074: 4213 0.074 - 0.148: 765 0.148 - 0.222: 83 0.222 - 0.297: 8 0.297 - 0.371: 4 Chirality restraints: 5073 Sorted by residual: chirality pdb=" C2 NAG A1312 " pdb=" C1 NAG A1312 " pdb=" C3 NAG A1312 " pdb=" N2 NAG A1312 " both_signs ideal model delta sigma weight residual False -2.49 -2.12 -0.37 2.00e-01 2.50e+01 3.44e+00 chirality pdb=" CB VAL A 622 " pdb=" CA VAL A 622 " pdb=" CG1 VAL A 622 " pdb=" CG2 VAL A 622 " both_signs ideal model delta sigma weight residual False -2.63 -2.26 -0.37 2.00e-01 2.50e+01 3.35e+00 chirality pdb=" C1 NAG B1303 " pdb=" ND2 ASN B 284 " pdb=" C2 NAG B1303 " pdb=" O5 NAG B1303 " both_signs ideal model delta sigma weight residual False -2.40 -2.09 -0.31 2.00e-01 2.50e+01 2.41e+00 ... (remaining 5070 not shown) Planarity restraints: 5652 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG B1303 " 0.326 2.00e-02 2.50e+03 2.83e-01 1.00e+03 pdb=" C7 NAG B1303 " -0.072 2.00e-02 2.50e+03 pdb=" C8 NAG B1303 " 0.048 2.00e-02 2.50e+03 pdb=" N2 NAG B1303 " -0.498 2.00e-02 2.50e+03 pdb=" O7 NAG B1303 " 0.195 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG B1305 " -0.295 2.00e-02 2.50e+03 2.60e-01 8.42e+02 pdb=" C7 NAG B1305 " 0.060 2.00e-02 2.50e+03 pdb=" C8 NAG B1305 " -0.049 2.00e-02 2.50e+03 pdb=" N2 NAG B1305 " 0.461 2.00e-02 2.50e+03 pdb=" O7 NAG B1305 " -0.177 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP K 37 " 0.032 2.00e-02 2.50e+03 2.84e-02 2.02e+01 pdb=" CG TRP K 37 " -0.077 2.00e-02 2.50e+03 pdb=" CD1 TRP K 37 " 0.032 2.00e-02 2.50e+03 pdb=" CD2 TRP K 37 " -0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP K 37 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP K 37 " -0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP K 37 " 0.005 2.00e-02 2.50e+03 pdb=" CZ2 TRP K 37 " 0.000 2.00e-02 2.50e+03 pdb=" CZ3 TRP K 37 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP K 37 " 0.004 2.00e-02 2.50e+03 ... (remaining 5649 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 6180 2.78 - 3.31: 27321 3.31 - 3.84: 51610 3.84 - 4.37: 56191 4.37 - 4.90: 97275 Nonbonded interactions: 238577 Sorted by model distance: nonbonded pdb=" OG SER C 152 " pdb=" OE1 GLU C 153 " model vdw 2.248 3.040 nonbonded pdb=" O ALA C 881 " pdb=" OG1 THR C 885 " model vdw 2.263 3.040 nonbonded pdb=" OG1 THR C 647 " pdb=" O GLY C 650 " model vdw 2.272 3.040 nonbonded pdb=" O ASN B 441 " pdb=" OG SER B 445 " model vdw 2.274 3.040 nonbonded pdb=" O GLN C1007 " pdb=" OG1 THR C1011 " model vdw 2.291 3.040 ... (remaining 238572 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: 0.03 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' } ncs_group { reference = chain 'J' selection = chain 'K' selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.000 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: 0.020 Extract box with map and model: 0.530 Check model and map are aligned: 0.090 Set scattering table: 0.090 Process input model: 30.330 Find NCS groups from input model: 0.730 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 36.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7554 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.086 32370 Z= 0.212 Angle : 0.924 13.070 44157 Z= 0.470 Chirality : 0.057 0.371 5073 Planarity : 0.009 0.283 5616 Dihedral : 14.054 88.843 12138 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 5.15 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.65 % Favored : 93.32 % Rotamer: Outliers : 0.12 % Allowed : 0.69 % Favored : 99.19 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.60 (0.12), residues: 3939 helix: -2.46 (0.16), residues: 595 sheet: -0.49 (0.18), residues: 874 loop : -2.10 (0.11), residues: 2470 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.001 ARG I 40 TYR 0.026 0.002 TYR I 95 PHE 0.029 0.002 PHE C 344 TRP 0.077 0.002 TRP K 37 HIS 0.015 0.001 HIS B 956 Details of bonding type rmsd covalent geometry : bond 0.00420 (32289) covalent geometry : angle 0.91446 (43959) SS BOND : bond 0.00374 ( 45) SS BOND : angle 1.70245 ( 90) hydrogen bonds : bond 0.18802 ( 860) hydrogen bonds : angle 8.09447 ( 2322) link_NAG-ASN : bond 0.00582 ( 36) link_NAG-ASN : angle 2.49782 ( 108) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 229 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 225 time to evaluate : 1.234 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 PHE cc_start: 0.7260 (t80) cc_final: 0.6438 (t80) REVERT: A 464 LYS cc_start: 0.8450 (mptt) cc_final: 0.8207 (mmtm) REVERT: A 860 LEU cc_start: 0.8932 (mm) cc_final: 0.8718 (mt) REVERT: C 629 ASP cc_start: 0.6985 (t0) cc_final: 0.6728 (t0) REVERT: H 88 ASP cc_start: 0.8901 (t0) cc_final: 0.8618 (t0) REVERT: I 87 MET cc_start: 0.3967 (ppp) cc_final: 0.2103 (tpt) REVERT: K 32 PHE cc_start: 0.8148 (m-80) cc_final: 0.7945 (m-80) REVERT: K 89 TYR cc_start: 0.7359 (m-10) cc_final: 0.7140 (m-80) REVERT: K 108 LEU cc_start: 0.6249 (mp) cc_final: 0.5830 (mt) REVERT: G 5 LYS cc_start: 0.8376 (pptt) cc_final: 0.7965 (tppt) REVERT: G 54 TYR cc_start: 0.7254 (m-80) cc_final: 0.6787 (m-80) REVERT: G 73 MET cc_start: 0.6647 (tpp) cc_final: 0.6131 (tpp) REVERT: G 87 MET cc_start: 0.2724 (mpp) cc_final: 0.0273 (ttp) REVERT: G 101 LYS cc_start: 0.8504 (tptt) cc_final: 0.8174 (ttmm) outliers start: 4 outliers final: 2 residues processed: 229 average time/residue: 0.1919 time to fit residues: 73.1903 Evaluate side-chains 154 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 152 time to evaluate : 1.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 335 THR Chi-restraints excluded: chain B residue 583 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 197 optimal weight: 6.9990 chunk 388 optimal weight: 50.0000 chunk 215 optimal weight: 1.9990 chunk 20 optimal weight: 3.9990 chunk 132 optimal weight: 10.0000 chunk 261 optimal weight: 20.0000 chunk 248 optimal weight: 9.9990 chunk 207 optimal weight: 0.7980 chunk 155 optimal weight: 9.9990 chunk 244 optimal weight: 4.9990 chunk 183 optimal weight: 4.9990 overall best weight: 3.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 ASN A 238 GLN A1050 HIS ** B 143 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 903 GLN ** C 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 508 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 921 ASN C1056 GLN H 86 ASN L 39 GLN G 100 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4263 r_free = 0.4263 target = 0.111577 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3718 r_free = 0.3718 target = 0.082117 restraints weight = 127860.327| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3642 r_free = 0.3642 target = 0.079846 restraints weight = 81333.842| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.080716 restraints weight = 78612.959| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3661 r_free = 0.3661 target = 0.080749 restraints weight = 66332.811| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3672 r_free = 0.3672 target = 0.081133 restraints weight = 57775.657| |-----------------------------------------------------------------------------| r_work (final): 0.3596 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7753 moved from start: 0.1650 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.066 32370 Z= 0.236 Angle : 0.712 10.482 44157 Z= 0.364 Chirality : 0.047 0.255 5073 Planarity : 0.006 0.063 5616 Dihedral : 6.750 59.284 5027 Min Nonbonded Distance : 2.362 Molprobity Statistics. All-atom Clashscore : 9.90 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.34 % Favored : 92.64 % Rotamer: Outliers : 0.84 % Allowed : 9.02 % Favored : 90.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.39 (0.12), residues: 3939 helix: -1.42 (0.18), residues: 661 sheet: -0.68 (0.18), residues: 854 loop : -2.06 (0.12), residues: 2424 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A1109 TYR 0.023 0.002 TYR C 638 PHE 0.034 0.002 PHE B 825 TRP 0.036 0.002 TRP K 37 HIS 0.008 0.002 HIS A 627 Details of bonding type rmsd covalent geometry : bond 0.00545 (32289) covalent geometry : angle 0.70218 (43959) SS BOND : bond 0.00535 ( 45) SS BOND : angle 1.61319 ( 90) hydrogen bonds : bond 0.05046 ( 860) hydrogen bonds : angle 6.39509 ( 2322) link_NAG-ASN : bond 0.00334 ( 36) link_NAG-ASN : angle 2.03757 ( 108) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 205 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 176 time to evaluate : 1.289 Fit side-chains REVERT: A 79 PHE cc_start: 0.7430 (t80) cc_final: 0.6447 (t80) REVERT: A 464 LYS cc_start: 0.8393 (mptt) cc_final: 0.8101 (mmtm) REVERT: A 629 ASP cc_start: 0.7697 (t0) cc_final: 0.7488 (t70) REVERT: B 167 TYR cc_start: 0.7567 (t80) cc_final: 0.7223 (t80) REVERT: C 128 ILE cc_start: 0.2875 (OUTLIER) cc_final: 0.2252 (pt) REVERT: C 629 ASP cc_start: 0.7192 (t0) cc_final: 0.6957 (t0) REVERT: I 84 MET cc_start: 0.2639 (mmp) cc_final: 0.1424 (ttt) REVERT: I 87 MET cc_start: 0.4860 (ppp) cc_final: 0.3745 (ppp) REVERT: K 32 PHE cc_start: 0.8160 (m-80) cc_final: 0.7905 (m-10) REVERT: G 5 LYS cc_start: 0.8324 (pptt) cc_final: 0.7644 (tppt) REVERT: G 73 MET cc_start: 0.6456 (tpp) cc_final: 0.6219 (tpp) REVERT: G 84 MET cc_start: 0.2209 (mpp) cc_final: 0.1648 (mpp) REVERT: G 109 TRP cc_start: 0.4854 (m100) cc_final: 0.4612 (m100) REVERT: J 41 HIS cc_start: 0.7604 (t70) cc_final: 0.7300 (t70) outliers start: 29 outliers final: 15 residues processed: 195 average time/residue: 0.1884 time to fit residues: 61.9150 Evaluate side-chains 164 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 148 time to evaluate : 1.216 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 491 TYR Chi-restraints excluded: chain B residue 335 THR Chi-restraints excluded: chain B residue 491 TYR Chi-restraints excluded: chain B residue 871 MET Chi-restraints excluded: chain B residue 880 LEU Chi-restraints excluded: chain B residue 924 LEU Chi-restraints excluded: chain C residue 128 ILE Chi-restraints excluded: chain C residue 226 VAL Chi-restraints excluded: chain C residue 279 LEU Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain C residue 777 ASP Chi-restraints excluded: chain C residue 913 VAL Chi-restraints excluded: chain C residue 918 LEU Chi-restraints excluded: chain C residue 976 SER Chi-restraints excluded: chain G residue 80 VAL Chi-restraints excluded: chain G residue 100 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 10 optimal weight: 20.0000 chunk 387 optimal weight: 30.0000 chunk 355 optimal weight: 40.0000 chunk 260 optimal weight: 50.0000 chunk 53 optimal weight: 2.9990 chunk 353 optimal weight: 10.0000 chunk 156 optimal weight: 20.0000 chunk 297 optimal weight: 3.9990 chunk 79 optimal weight: 1.9990 chunk 315 optimal weight: 6.9990 chunk 247 optimal weight: 4.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 411 GLN A 544 ASN A 967 GLN B 937 GLN B1110 ASN C 185 ASN C 204 HIS ** C 508 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 646 GLN C 915 GLN C1025 ASN L 31 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4234 r_free = 0.4234 target = 0.110049 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.080384 restraints weight = 127505.702| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.078148 restraints weight = 81940.999| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3612 r_free = 0.3612 target = 0.078883 restraints weight = 80088.401| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.078898 restraints weight = 70896.125| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3626 r_free = 0.3626 target = 0.079325 restraints weight = 61369.298| |-----------------------------------------------------------------------------| r_work (final): 0.3543 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7810 moved from start: 0.2314 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.073 32370 Z= 0.276 Angle : 0.724 10.540 44157 Z= 0.373 Chirality : 0.048 0.295 5073 Planarity : 0.005 0.075 5616 Dihedral : 6.739 59.860 5026 Min Nonbonded Distance : 2.325 Molprobity Statistics. All-atom Clashscore : 12.37 Ramachandran Plot: Outliers : 0.03 % Allowed : 8.17 % Favored : 91.80 % Rotamer: Outliers : 2.14 % Allowed : 14.17 % Favored : 83.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.44 (0.13), residues: 3939 helix: -1.22 (0.19), residues: 657 sheet: -0.83 (0.18), residues: 846 loop : -2.12 (0.12), residues: 2436 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG A1109 TYR 0.025 0.002 TYR B 353 PHE 0.029 0.002 PHE C 594 TRP 0.043 0.002 TRP K 37 HIS 0.023 0.002 HIS G 100 Details of bonding type rmsd covalent geometry : bond 0.00637 (32289) covalent geometry : angle 0.71411 (43959) SS BOND : bond 0.00537 ( 45) SS BOND : angle 1.70468 ( 90) hydrogen bonds : bond 0.05156 ( 860) hydrogen bonds : angle 6.37993 ( 2322) link_NAG-ASN : bond 0.00381 ( 36) link_NAG-ASN : angle 2.11742 ( 108) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 159 time to evaluate : 1.220 Fit side-chains revert: symmetry clash REVERT: A 79 PHE cc_start: 0.7551 (t80) cc_final: 0.6550 (t80) REVERT: A 140 PHE cc_start: 0.6660 (p90) cc_final: 0.6373 (p90) REVERT: A 1019 GLU cc_start: 0.7362 (tp30) cc_final: 0.7111 (tp30) REVERT: B 167 TYR cc_start: 0.7515 (t80) cc_final: 0.7228 (t80) REVERT: B 174 MET cc_start: -0.1956 (mmt) cc_final: -0.3034 (mtt) REVERT: B 902 MET cc_start: 0.7954 (mtm) cc_final: 0.7551 (mtm) REVERT: C 629 ASP cc_start: 0.7092 (t0) cc_final: 0.6881 (t70) REVERT: I 84 MET cc_start: 0.2663 (mmp) cc_final: 0.1809 (mmp) REVERT: K 32 PHE cc_start: 0.8103 (m-80) cc_final: 0.7823 (m-80) REVERT: K 37 TRP cc_start: 0.6183 (t60) cc_final: 0.5945 (t60) REVERT: K 38 TYR cc_start: 0.7064 (OUTLIER) cc_final: 0.6860 (t80) REVERT: K 87 ASP cc_start: 0.7409 (m-30) cc_final: 0.6485 (t0) REVERT: K 89 TYR cc_start: 0.6585 (m-80) cc_final: 0.6337 (m-80) REVERT: G 73 MET cc_start: 0.6337 (tpp) cc_final: 0.6108 (tpp) outliers start: 74 outliers final: 49 residues processed: 219 average time/residue: 0.1857 time to fit residues: 69.7695 Evaluate side-chains 195 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 145 time to evaluate : 1.201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 334 ILE Chi-restraints excluded: chain A residue 401 SER Chi-restraints excluded: chain A residue 402 PHE Chi-restraints excluded: chain A residue 491 TYR Chi-restraints excluded: chain A residue 505 VAL Chi-restraints excluded: chain A residue 601 THR Chi-restraints excluded: chain A residue 731 VAL Chi-restraints excluded: chain A residue 802 PHE Chi-restraints excluded: chain A residue 911 ILE Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain B residue 335 THR Chi-restraints excluded: chain B residue 454 LEU Chi-restraints excluded: chain B residue 601 THR Chi-restraints excluded: chain B residue 731 VAL Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 871 MET Chi-restraints excluded: chain B residue 880 LEU Chi-restraints excluded: chain B residue 911 ILE Chi-restraints excluded: chain B residue 913 VAL Chi-restraints excluded: chain B residue 924 LEU Chi-restraints excluded: chain B residue 953 VAL Chi-restraints excluded: chain B residue 1042 VAL Chi-restraints excluded: chain B residue 1073 GLN Chi-restraints excluded: chain B residue 1106 VAL Chi-restraints excluded: chain B residue 1110 ASN Chi-restraints excluded: chain B residue 1135 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 226 VAL Chi-restraints excluded: chain C residue 279 LEU Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain C residue 610 VAL Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 647 THR Chi-restraints excluded: chain C residue 777 ASP Chi-restraints excluded: chain C residue 913 VAL Chi-restraints excluded: chain C residue 914 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 918 LEU Chi-restraints excluded: chain C residue 976 SER Chi-restraints excluded: chain C residue 1079 THR Chi-restraints excluded: chain H residue 87 MET Chi-restraints excluded: chain H residue 97 CYS Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 104 TYR Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain K residue 38 TYR Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain G residue 80 VAL Chi-restraints excluded: chain J residue 75 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 220 optimal weight: 2.9990 chunk 245 optimal weight: 2.9990 chunk 177 optimal weight: 4.9990 chunk 230 optimal weight: 50.0000 chunk 63 optimal weight: 0.5980 chunk 228 optimal weight: 6.9990 chunk 164 optimal weight: 10.0000 chunk 283 optimal weight: 0.9980 chunk 370 optimal weight: 8.9990 chunk 60 optimal weight: 0.9990 chunk 273 optimal weight: 0.9990 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 336 ASN C 508 GLN C 915 GLN C 957 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4266 r_free = 0.4266 target = 0.111839 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3739 r_free = 0.3739 target = 0.082966 restraints weight = 126947.959| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3669 r_free = 0.3669 target = 0.081091 restraints weight = 80731.074| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3676 r_free = 0.3676 target = 0.081581 restraints weight = 69660.984| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.3683 r_free = 0.3683 target = 0.081814 restraints weight = 64752.368| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3684 r_free = 0.3684 target = 0.081843 restraints weight = 56943.121| |-----------------------------------------------------------------------------| r_work (final): 0.3607 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7734 moved from start: 0.2245 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 32370 Z= 0.127 Angle : 0.608 11.542 44157 Z= 0.308 Chirality : 0.045 0.237 5073 Planarity : 0.005 0.061 5616 Dihedral : 6.138 58.629 5026 Min Nonbonded Distance : 2.327 Molprobity Statistics. All-atom Clashscore : 9.84 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.85 % Favored : 93.12 % Rotamer: Outliers : 1.68 % Allowed : 16.07 % Favored : 82.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.16 (0.13), residues: 3939 helix: -0.69 (0.20), residues: 651 sheet: -0.78 (0.18), residues: 859 loop : -1.98 (0.12), residues: 2429 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 459 TYR 0.022 0.001 TYR J 51 PHE 0.020 0.001 PHE B 825 TRP 0.036 0.001 TRP K 37 HIS 0.006 0.001 HIS B 143 Details of bonding type rmsd covalent geometry : bond 0.00291 (32289) covalent geometry : angle 0.60020 (43959) SS BOND : bond 0.00341 ( 45) SS BOND : angle 1.29468 ( 90) hydrogen bonds : bond 0.04059 ( 860) hydrogen bonds : angle 5.93190 ( 2322) link_NAG-ASN : bond 0.00275 ( 36) link_NAG-ASN : angle 1.83186 ( 108) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 217 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 159 time to evaluate : 1.204 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 79 PHE cc_start: 0.7438 (t80) cc_final: 0.6460 (t80) REVERT: A 140 PHE cc_start: 0.6566 (p90) cc_final: 0.6222 (p90) REVERT: A 638 TYR cc_start: 0.6770 (t80) cc_final: 0.6505 (t80) REVERT: A 1019 GLU cc_start: 0.7222 (tp30) cc_final: 0.6940 (tp30) REVERT: B 167 TYR cc_start: 0.7548 (t80) cc_final: 0.7259 (t80) REVERT: B 174 MET cc_start: -0.2142 (mmt) cc_final: -0.3014 (mtt) REVERT: B 902 MET cc_start: 0.7747 (mtm) cc_final: 0.7351 (mtm) REVERT: C 629 ASP cc_start: 0.7183 (t0) cc_final: 0.6963 (t70) REVERT: C 699 MET cc_start: 0.8522 (mpp) cc_final: 0.8236 (mpp) REVERT: I 84 MET cc_start: 0.2174 (OUTLIER) cc_final: 0.1247 (mmp) REVERT: K 32 PHE cc_start: 0.8065 (m-80) cc_final: 0.7769 (m-80) REVERT: K 87 ASP cc_start: 0.7395 (m-30) cc_final: 0.6473 (t0) REVERT: K 89 TYR cc_start: 0.6702 (m-80) cc_final: 0.6356 (m-80) REVERT: G 73 MET cc_start: 0.6383 (tpp) cc_final: 0.5979 (tpp) REVERT: J 41 HIS cc_start: 0.7555 (t70) cc_final: 0.7215 (t70) outliers start: 58 outliers final: 32 residues processed: 203 average time/residue: 0.1812 time to fit residues: 63.5228 Evaluate side-chains 184 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 151 time to evaluate : 1.243 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 334 ILE Chi-restraints excluded: chain A residue 491 TYR Chi-restraints excluded: chain A residue 505 VAL Chi-restraints excluded: chain A residue 599 VAL Chi-restraints excluded: chain A residue 914 THR Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 454 LEU Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 793 THR Chi-restraints excluded: chain B residue 880 LEU Chi-restraints excluded: chain B residue 913 VAL Chi-restraints excluded: chain B residue 924 LEU Chi-restraints excluded: chain B residue 1042 VAL Chi-restraints excluded: chain C residue 279 LEU Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 647 THR Chi-restraints excluded: chain C residue 911 ILE Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 918 LEU Chi-restraints excluded: chain C residue 953 VAL Chi-restraints excluded: chain C residue 976 SER Chi-restraints excluded: chain C residue 1124 VAL Chi-restraints excluded: chain H residue 97 CYS Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 84 MET Chi-restraints excluded: chain I residue 104 TYR Chi-restraints excluded: chain K residue 52 GLU Chi-restraints excluded: chain L residue 35 VAL Chi-restraints excluded: chain J residue 75 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 155 optimal weight: 20.0000 chunk 367 optimal weight: 6.9990 chunk 195 optimal weight: 6.9990 chunk 316 optimal weight: 2.9990 chunk 153 optimal weight: 7.9990 chunk 279 optimal weight: 4.9990 chunk 173 optimal weight: 0.0270 chunk 202 optimal weight: 5.9990 chunk 86 optimal weight: 6.9990 chunk 118 optimal weight: 10.0000 chunk 58 optimal weight: 0.9980 overall best weight: 3.0044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 915 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4242 r_free = 0.4242 target = 0.110553 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3709 r_free = 0.3709 target = 0.081567 restraints weight = 127635.919| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.079376 restraints weight = 81763.417| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3640 r_free = 0.3640 target = 0.080088 restraints weight = 80878.277| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3646 r_free = 0.3646 target = 0.080216 restraints weight = 70505.250| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.080364 restraints weight = 60657.813| |-----------------------------------------------------------------------------| r_work (final): 0.3581 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7761 moved from start: 0.2553 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 32370 Z= 0.205 Angle : 0.657 10.416 44157 Z= 0.334 Chirality : 0.046 0.234 5073 Planarity : 0.005 0.060 5616 Dihedral : 6.207 59.768 5025 Min Nonbonded Distance : 2.349 Molprobity Statistics. All-atom Clashscore : 11.38 Ramachandran Plot: Outliers : 0.03 % Allowed : 8.53 % Favored : 91.44 % Rotamer: Outliers : 2.17 % Allowed : 17.17 % Favored : 80.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.20 (0.13), residues: 3939 helix: -0.73 (0.20), residues: 661 sheet: -0.84 (0.18), residues: 857 loop : -2.00 (0.12), residues: 2421 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 456 TYR 0.028 0.002 TYR K 38 PHE 0.023 0.002 PHE C 594 TRP 0.043 0.002 TRP K 37 HIS 0.006 0.001 HIS C1161 Details of bonding type rmsd covalent geometry : bond 0.00477 (32289) covalent geometry : angle 0.64794 (43959) SS BOND : bond 0.00434 ( 45) SS BOND : angle 1.56608 ( 90) hydrogen bonds : bond 0.04369 ( 860) hydrogen bonds : angle 5.98729 ( 2322) link_NAG-ASN : bond 0.00305 ( 36) link_NAG-ASN : angle 1.95349 ( 108) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 166 time to evaluate : 1.242 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 PHE cc_start: 0.7500 (t80) cc_final: 0.6552 (t80) REVERT: A 140 PHE cc_start: 0.6453 (p90) cc_final: 0.6108 (p90) REVERT: A 222 LEU cc_start: 0.7986 (OUTLIER) cc_final: 0.7701 (tt) REVERT: A 673 CYS cc_start: 0.6016 (OUTLIER) cc_final: 0.5782 (p) REVERT: A 1019 GLU cc_start: 0.7279 (tp30) cc_final: 0.7061 (tp30) REVERT: B 167 TYR cc_start: 0.7545 (t80) cc_final: 0.7321 (t80) REVERT: B 174 MET cc_start: -0.2112 (mmt) cc_final: -0.2847 (mtt) REVERT: C 627 HIS cc_start: 0.7325 (m90) cc_final: 0.7067 (m90) REVERT: C 629 ASP cc_start: 0.7086 (t0) cc_final: 0.6846 (t70) REVERT: C 699 MET cc_start: 0.8725 (mpp) cc_final: 0.8499 (mpp) REVERT: I 84 MET cc_start: 0.2305 (OUTLIER) cc_final: 0.1278 (mmp) REVERT: I 87 MET cc_start: 0.4436 (ppp) cc_final: 0.1628 (tpt) REVERT: K 32 PHE cc_start: 0.7996 (m-80) cc_final: 0.7729 (m-80) REVERT: K 87 ASP cc_start: 0.7353 (m-30) cc_final: 0.6446 (t0) REVERT: K 89 TYR cc_start: 0.6704 (m-80) cc_final: 0.6375 (m-80) REVERT: G 73 MET cc_start: 0.6373 (tpp) cc_final: 0.5986 (tpp) REVERT: G 84 MET cc_start: 0.1966 (mpp) cc_final: 0.1659 (mpp) REVERT: J 41 HIS cc_start: 0.7531 (t70) cc_final: 0.7197 (t70) outliers start: 75 outliers final: 50 residues processed: 229 average time/residue: 0.1770 time to fit residues: 70.2496 Evaluate side-chains 201 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 148 time to evaluate : 1.181 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 222 LEU Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 334 ILE Chi-restraints excluded: chain A residue 491 TYR Chi-restraints excluded: chain A residue 505 VAL Chi-restraints excluded: chain A residue 599 VAL Chi-restraints excluded: chain A residue 673 CYS Chi-restraints excluded: chain A residue 875 TYR Chi-restraints excluded: chain A residue 914 THR Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 291 VAL Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 454 LEU Chi-restraints excluded: chain B residue 601 THR Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 793 THR Chi-restraints excluded: chain B residue 880 LEU Chi-restraints excluded: chain B residue 913 VAL Chi-restraints excluded: chain B residue 924 LEU Chi-restraints excluded: chain B residue 1051 LEU Chi-restraints excluded: chain B residue 1106 VAL Chi-restraints excluded: chain B residue 1135 VAL Chi-restraints excluded: chain C residue 279 LEU Chi-restraints excluded: chain C residue 303 CYS Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain C residue 308 PHE Chi-restraints excluded: chain C residue 601 THR Chi-restraints excluded: chain C residue 610 VAL Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 647 THR Chi-restraints excluded: chain C residue 658 VAL Chi-restraints excluded: chain C residue 707 VAL Chi-restraints excluded: chain C residue 911 ILE Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 918 LEU Chi-restraints excluded: chain C residue 953 VAL Chi-restraints excluded: chain C residue 976 SER Chi-restraints excluded: chain C residue 1034 CYS Chi-restraints excluded: chain C residue 1036 LEU Chi-restraints excluded: chain C residue 1124 VAL Chi-restraints excluded: chain H residue 97 CYS Chi-restraints excluded: chain I residue 84 MET Chi-restraints excluded: chain I residue 104 TYR Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 52 GLU Chi-restraints excluded: chain L residue 35 VAL Chi-restraints excluded: chain G residue 80 VAL Chi-restraints excluded: chain J residue 75 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 388 optimal weight: 0.6980 chunk 102 optimal weight: 8.9990 chunk 251 optimal weight: 2.9990 chunk 40 optimal weight: 1.9990 chunk 118 optimal weight: 9.9990 chunk 302 optimal weight: 0.7980 chunk 114 optimal weight: 8.9990 chunk 286 optimal weight: 3.9990 chunk 65 optimal weight: 8.9990 chunk 214 optimal weight: 0.5980 chunk 62 optimal weight: 0.9990 overall best weight: 1.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1110 ASN C 915 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4272 r_free = 0.4272 target = 0.112142 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3746 r_free = 0.3746 target = 0.083402 restraints weight = 126547.677| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3682 r_free = 0.3682 target = 0.081601 restraints weight = 78491.230| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3688 r_free = 0.3688 target = 0.082048 restraints weight = 67200.931| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.3694 r_free = 0.3694 target = 0.082282 restraints weight = 62572.386| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3695 r_free = 0.3695 target = 0.082323 restraints weight = 56242.177| |-----------------------------------------------------------------------------| r_work (final): 0.3618 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7719 moved from start: 0.2489 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 32370 Z= 0.112 Angle : 0.597 12.081 44157 Z= 0.299 Chirality : 0.044 0.238 5073 Planarity : 0.004 0.060 5616 Dihedral : 5.738 58.622 5025 Min Nonbonded Distance : 2.399 Molprobity Statistics. All-atom Clashscore : 9.84 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.35 % Favored : 93.63 % Rotamer: Outliers : 1.76 % Allowed : 18.16 % Favored : 80.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.94 (0.13), residues: 3939 helix: -0.25 (0.21), residues: 646 sheet: -0.80 (0.18), residues: 852 loop : -1.84 (0.12), residues: 2441 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 495 TYR 0.025 0.001 TYR J 51 PHE 0.021 0.001 PHE B 492 TRP 0.052 0.001 TRP K 37 HIS 0.006 0.001 HIS C1161 Details of bonding type rmsd covalent geometry : bond 0.00255 (32289) covalent geometry : angle 0.58937 (43959) SS BOND : bond 0.00316 ( 45) SS BOND : angle 1.27990 ( 90) hydrogen bonds : bond 0.03706 ( 860) hydrogen bonds : angle 5.67291 ( 2322) link_NAG-ASN : bond 0.00272 ( 36) link_NAG-ASN : angle 1.75542 ( 108) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 221 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 160 time to evaluate : 1.207 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 PHE cc_start: 0.7472 (t80) cc_final: 0.6516 (t80) REVERT: A 140 PHE cc_start: 0.6498 (p90) cc_final: 0.6043 (p90) REVERT: A 222 LEU cc_start: 0.7912 (OUTLIER) cc_final: 0.7691 (tt) REVERT: A 548 LEU cc_start: 0.8790 (mt) cc_final: 0.8580 (tt) REVERT: A 903 GLN cc_start: 0.9008 (OUTLIER) cc_final: 0.8695 (tm-30) REVERT: A 1019 GLU cc_start: 0.7170 (tp30) cc_final: 0.6933 (tp30) REVERT: B 167 TYR cc_start: 0.7623 (t80) cc_final: 0.7401 (t80) REVERT: B 174 MET cc_start: -0.2293 (mmt) cc_final: -0.2862 (mtt) REVERT: C 629 ASP cc_start: 0.7224 (t0) cc_final: 0.6979 (t70) REVERT: C 699 MET cc_start: 0.8655 (mpp) cc_final: 0.8411 (mpp) REVERT: I 84 MET cc_start: 0.2429 (OUTLIER) cc_final: 0.1385 (mmp) REVERT: I 87 MET cc_start: 0.4383 (ppp) cc_final: 0.1581 (tpt) REVERT: K 32 PHE cc_start: 0.8056 (m-80) cc_final: 0.7764 (m-80) REVERT: K 87 ASP cc_start: 0.7376 (m-30) cc_final: 0.6394 (t0) REVERT: K 89 TYR cc_start: 0.6610 (m-80) cc_final: 0.6272 (m-80) REVERT: G 5 LYS cc_start: 0.8302 (pptt) cc_final: 0.7584 (tppt) REVERT: G 73 MET cc_start: 0.6477 (tpp) cc_final: 0.6090 (tpp) REVERT: J 41 HIS cc_start: 0.7583 (t70) cc_final: 0.7228 (t70) outliers start: 61 outliers final: 41 residues processed: 211 average time/residue: 0.1829 time to fit residues: 66.1122 Evaluate side-chains 191 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 147 time to evaluate : 1.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 222 LEU Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 334 ILE Chi-restraints excluded: chain A residue 491 TYR Chi-restraints excluded: chain A residue 505 VAL Chi-restraints excluded: chain A residue 601 THR Chi-restraints excluded: chain A residue 617 VAL Chi-restraints excluded: chain A residue 903 GLN Chi-restraints excluded: chain A residue 914 THR Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 353 TYR Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 793 THR Chi-restraints excluded: chain B residue 880 LEU Chi-restraints excluded: chain B residue 924 LEU Chi-restraints excluded: chain B residue 1042 VAL Chi-restraints excluded: chain B residue 1051 LEU Chi-restraints excluded: chain C residue 279 LEU Chi-restraints excluded: chain C residue 303 CYS Chi-restraints excluded: chain C residue 308 PHE Chi-restraints excluded: chain C residue 601 THR Chi-restraints excluded: chain C residue 610 VAL Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 726 THR Chi-restraints excluded: chain C residue 911 ILE Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 918 LEU Chi-restraints excluded: chain C residue 1034 CYS Chi-restraints excluded: chain C residue 1036 LEU Chi-restraints excluded: chain C residue 1079 THR Chi-restraints excluded: chain C residue 1124 VAL Chi-restraints excluded: chain H residue 97 CYS Chi-restraints excluded: chain I residue 84 MET Chi-restraints excluded: chain I residue 104 TYR Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 52 GLU Chi-restraints excluded: chain L residue 35 VAL Chi-restraints excluded: chain J residue 75 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 88 optimal weight: 0.9980 chunk 326 optimal weight: 8.9990 chunk 147 optimal weight: 5.9990 chunk 261 optimal weight: 0.0980 chunk 49 optimal weight: 1.9990 chunk 26 optimal weight: 0.0040 chunk 377 optimal weight: 40.0000 chunk 85 optimal weight: 2.9990 chunk 122 optimal weight: 20.0000 chunk 150 optimal weight: 20.0000 chunk 69 optimal weight: 0.9990 overall best weight: 0.8196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1110 ASN C 915 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4278 r_free = 0.4278 target = 0.112520 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3769 r_free = 0.3769 target = 0.083968 restraints weight = 127276.192| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3702 r_free = 0.3702 target = 0.082396 restraints weight = 76214.194| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3712 r_free = 0.3712 target = 0.083047 restraints weight = 66063.357| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3716 r_free = 0.3716 target = 0.083197 restraints weight = 61455.269| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3718 r_free = 0.3718 target = 0.083210 restraints weight = 54347.971| |-----------------------------------------------------------------------------| r_work (final): 0.3645 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7666 moved from start: 0.2509 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 32370 Z= 0.105 Angle : 0.588 10.600 44157 Z= 0.295 Chirality : 0.044 0.241 5073 Planarity : 0.004 0.068 5616 Dihedral : 5.493 58.565 5025 Min Nonbonded Distance : 2.404 Molprobity Statistics. All-atom Clashscore : 9.48 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.85 % Favored : 93.12 % Rotamer: Outliers : 1.71 % Allowed : 18.53 % Favored : 79.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.82 (0.13), residues: 3939 helix: -0.12 (0.21), residues: 647 sheet: -0.73 (0.18), residues: 853 loop : -1.77 (0.12), residues: 2439 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG A 985 TYR 0.019 0.001 TYR I 108 PHE 0.030 0.001 PHE C 344 TRP 0.051 0.001 TRP K 37 HIS 0.006 0.001 HIS C1161 Details of bonding type rmsd covalent geometry : bond 0.00238 (32289) covalent geometry : angle 0.58085 (43959) SS BOND : bond 0.00321 ( 45) SS BOND : angle 1.21437 ( 90) hydrogen bonds : bond 0.03567 ( 860) hydrogen bonds : angle 5.55974 ( 2322) link_NAG-ASN : bond 0.00251 ( 36) link_NAG-ASN : angle 1.71757 ( 108) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 217 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 158 time to evaluate : 1.198 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 PHE cc_start: 0.7483 (t80) cc_final: 0.6544 (t80) REVERT: A 140 PHE cc_start: 0.6420 (p90) cc_final: 0.5993 (p90) REVERT: A 222 LEU cc_start: 0.7873 (OUTLIER) cc_final: 0.7637 (tt) REVERT: A 673 CYS cc_start: 0.6309 (OUTLIER) cc_final: 0.6005 (p) REVERT: A 903 GLN cc_start: 0.8959 (OUTLIER) cc_final: 0.8672 (tm-30) REVERT: A 1019 GLU cc_start: 0.7240 (tp30) cc_final: 0.6923 (tp30) REVERT: B 150 MET cc_start: 0.5094 (tpp) cc_final: 0.4435 (tpt) REVERT: B 167 TYR cc_start: 0.7521 (t80) cc_final: 0.7308 (t80) REVERT: B 174 MET cc_start: -0.2211 (mmt) cc_final: -0.2755 (mtt) REVERT: B 985 ARG cc_start: 0.6629 (ptt-90) cc_final: 0.6279 (ptt-90) REVERT: C 629 ASP cc_start: 0.7291 (t0) cc_final: 0.7021 (t70) REVERT: I 84 MET cc_start: 0.2251 (OUTLIER) cc_final: 0.1224 (mmp) REVERT: I 87 MET cc_start: 0.4289 (ppp) cc_final: 0.1550 (tpt) REVERT: K 32 PHE cc_start: 0.7988 (m-80) cc_final: 0.7731 (m-80) REVERT: G 5 LYS cc_start: 0.8314 (pptt) cc_final: 0.7567 (tppt) REVERT: G 73 MET cc_start: 0.6431 (tpp) cc_final: 0.6050 (tpp) REVERT: G 84 MET cc_start: 0.2135 (mpp) cc_final: 0.1692 (mpp) REVERT: J 41 HIS cc_start: 0.7462 (t70) cc_final: 0.7116 (t70) outliers start: 59 outliers final: 40 residues processed: 207 average time/residue: 0.1775 time to fit residues: 63.2663 Evaluate side-chains 191 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 147 time to evaluate : 1.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 222 LEU Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 334 ILE Chi-restraints excluded: chain A residue 491 TYR Chi-restraints excluded: chain A residue 617 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 673 CYS Chi-restraints excluded: chain A residue 903 GLN Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 914 THR Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 225 LEU Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 698 THR Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 793 THR Chi-restraints excluded: chain B residue 880 LEU Chi-restraints excluded: chain B residue 1042 VAL Chi-restraints excluded: chain B residue 1051 LEU Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 279 LEU Chi-restraints excluded: chain C residue 303 CYS Chi-restraints excluded: chain C residue 308 PHE Chi-restraints excluded: chain C residue 601 THR Chi-restraints excluded: chain C residue 610 VAL Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 707 VAL Chi-restraints excluded: chain C residue 726 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 918 LEU Chi-restraints excluded: chain C residue 1036 LEU Chi-restraints excluded: chain C residue 1124 VAL Chi-restraints excluded: chain H residue 97 CYS Chi-restraints excluded: chain I residue 84 MET Chi-restraints excluded: chain I residue 104 TYR Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 52 GLU Chi-restraints excluded: chain L residue 35 VAL Chi-restraints excluded: chain J residue 75 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 322 optimal weight: 0.0170 chunk 213 optimal weight: 0.0270 chunk 186 optimal weight: 0.9980 chunk 198 optimal weight: 1.9990 chunk 152 optimal weight: 10.0000 chunk 351 optimal weight: 7.9990 chunk 136 optimal weight: 10.0000 chunk 24 optimal weight: 3.9990 chunk 226 optimal weight: 4.9990 chunk 80 optimal weight: 4.9990 chunk 296 optimal weight: 8.9990 overall best weight: 1.4080 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 915 GLN ** K 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4271 r_free = 0.4271 target = 0.112091 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.083619 restraints weight = 127196.344| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3674 r_free = 0.3674 target = 0.081326 restraints weight = 80270.753| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3684 r_free = 0.3684 target = 0.081930 restraints weight = 81871.419| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3696 r_free = 0.3696 target = 0.082279 restraints weight = 66745.201| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3699 r_free = 0.3699 target = 0.082410 restraints weight = 58257.779| |-----------------------------------------------------------------------------| r_work (final): 0.3623 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7706 moved from start: 0.2600 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 32370 Z= 0.124 Angle : 0.601 10.145 44157 Z= 0.300 Chirality : 0.044 0.237 5073 Planarity : 0.004 0.080 5616 Dihedral : 5.442 58.793 5025 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 9.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.21 % Favored : 92.79 % Rotamer: Outliers : 1.85 % Allowed : 18.47 % Favored : 79.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.79 (0.13), residues: 3939 helix: -0.09 (0.21), residues: 643 sheet: -0.71 (0.18), residues: 846 loop : -1.74 (0.12), residues: 2450 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG A 985 TYR 0.027 0.001 TYR I 108 PHE 0.031 0.001 PHE C 344 TRP 0.053 0.001 TRP K 37 HIS 0.006 0.001 HIS C1161 Details of bonding type rmsd covalent geometry : bond 0.00285 (32289) covalent geometry : angle 0.59347 (43959) SS BOND : bond 0.00306 ( 45) SS BOND : angle 1.22224 ( 90) hydrogen bonds : bond 0.03656 ( 860) hydrogen bonds : angle 5.55464 ( 2322) link_NAG-ASN : bond 0.00243 ( 36) link_NAG-ASN : angle 1.73920 ( 108) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 156 time to evaluate : 1.228 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 79 PHE cc_start: 0.7495 (t80) cc_final: 0.6498 (t80) REVERT: A 140 PHE cc_start: 0.6560 (p90) cc_final: 0.6071 (p90) REVERT: A 673 CYS cc_start: 0.6379 (OUTLIER) cc_final: 0.6096 (p) REVERT: A 1019 GLU cc_start: 0.7245 (tp30) cc_final: 0.6944 (tp30) REVERT: B 144 LYS cc_start: 0.7024 (OUTLIER) cc_final: 0.6541 (tmtt) REVERT: B 174 MET cc_start: -0.2159 (mmt) cc_final: -0.2645 (mtt) REVERT: B 985 ARG cc_start: 0.6783 (ptt-90) cc_final: 0.6433 (ptt-90) REVERT: C 627 HIS cc_start: 0.7454 (m90) cc_final: 0.7139 (m90) REVERT: C 629 ASP cc_start: 0.7213 (t0) cc_final: 0.6954 (t70) REVERT: I 84 MET cc_start: 0.2445 (OUTLIER) cc_final: 0.1405 (mmp) REVERT: I 87 MET cc_start: 0.4102 (ppp) cc_final: 0.1396 (tpt) REVERT: K 32 PHE cc_start: 0.8063 (m-80) cc_final: 0.7614 (m-80) REVERT: K 51 TYR cc_start: 0.6361 (m-80) cc_final: 0.5671 (m-80) REVERT: K 89 TYR cc_start: 0.6517 (m-80) cc_final: 0.5711 (t80) REVERT: G 5 LYS cc_start: 0.8349 (pptt) cc_final: 0.7606 (tppt) REVERT: G 73 MET cc_start: 0.6410 (tpp) cc_final: 0.6076 (tpp) REVERT: G 84 MET cc_start: 0.1919 (mpp) cc_final: 0.1569 (mpp) REVERT: J 41 HIS cc_start: 0.7565 (t70) cc_final: 0.7207 (t70) REVERT: J 98 ILE cc_start: 0.4656 (OUTLIER) cc_final: 0.4287 (mp) outliers start: 64 outliers final: 48 residues processed: 213 average time/residue: 0.1823 time to fit residues: 66.4548 Evaluate side-chains 198 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 146 time to evaluate : 1.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 334 ILE Chi-restraints excluded: chain A residue 491 TYR Chi-restraints excluded: chain A residue 601 THR Chi-restraints excluded: chain A residue 617 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 673 CYS Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 914 THR Chi-restraints excluded: chain A residue 1042 VAL Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 144 LYS Chi-restraints excluded: chain B residue 225 LEU Chi-restraints excluded: chain B residue 291 VAL Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 619 CYS Chi-restraints excluded: chain B residue 698 THR Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 793 THR Chi-restraints excluded: chain B residue 880 LEU Chi-restraints excluded: chain B residue 1042 VAL Chi-restraints excluded: chain B residue 1051 LEU Chi-restraints excluded: chain B residue 1106 VAL Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 279 LEU Chi-restraints excluded: chain C residue 303 CYS Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain C residue 308 PHE Chi-restraints excluded: chain C residue 601 THR Chi-restraints excluded: chain C residue 610 VAL Chi-restraints excluded: chain C residue 626 ILE Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 707 VAL Chi-restraints excluded: chain C residue 726 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 918 LEU Chi-restraints excluded: chain C residue 976 SER Chi-restraints excluded: chain C residue 1034 CYS Chi-restraints excluded: chain C residue 1036 LEU Chi-restraints excluded: chain C residue 1079 THR Chi-restraints excluded: chain C residue 1124 VAL Chi-restraints excluded: chain I residue 84 MET Chi-restraints excluded: chain I residue 104 TYR Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain L residue 35 VAL Chi-restraints excluded: chain J residue 98 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 364 optimal weight: 5.9990 chunk 182 optimal weight: 2.9990 chunk 189 optimal weight: 2.9990 chunk 38 optimal weight: 9.9990 chunk 294 optimal weight: 4.9990 chunk 39 optimal weight: 0.8980 chunk 24 optimal weight: 6.9990 chunk 380 optimal weight: 30.0000 chunk 265 optimal weight: 6.9990 chunk 158 optimal weight: 20.0000 chunk 338 optimal weight: 20.0000 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 915 GLN ** C 959 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 41 HIS ** J 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4234 r_free = 0.4234 target = 0.110058 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3681 r_free = 0.3681 target = 0.080493 restraints weight = 127123.657| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.078674 restraints weight = 80523.953| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.078984 restraints weight = 68826.737| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.3624 r_free = 0.3624 target = 0.079240 restraints weight = 64384.617| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3626 r_free = 0.3626 target = 0.079300 restraints weight = 57207.882| |-----------------------------------------------------------------------------| r_work (final): 0.3540 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7814 moved from start: 0.2958 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.053 32370 Z= 0.241 Angle : 0.697 9.989 44157 Z= 0.353 Chirality : 0.046 0.230 5073 Planarity : 0.005 0.088 5616 Dihedral : 5.952 59.649 5025 Min Nonbonded Distance : 2.335 Molprobity Statistics. All-atom Clashscore : 12.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.73 % Favored : 91.27 % Rotamer: Outliers : 1.82 % Allowed : 18.56 % Favored : 79.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.08 (0.13), residues: 3939 helix: -0.57 (0.20), residues: 659 sheet: -0.81 (0.18), residues: 844 loop : -1.90 (0.12), residues: 2436 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG A1109 TYR 0.019 0.002 TYR C 638 PHE 0.031 0.002 PHE C 344 TRP 0.053 0.002 TRP K 37 HIS 0.007 0.001 HIS C1161 Details of bonding type rmsd covalent geometry : bond 0.00558 (32289) covalent geometry : angle 0.68743 (43959) SS BOND : bond 0.00451 ( 45) SS BOND : angle 1.61325 ( 90) hydrogen bonds : bond 0.04474 ( 860) hydrogen bonds : angle 5.92223 ( 2322) link_NAG-ASN : bond 0.00315 ( 36) link_NAG-ASN : angle 1.97299 ( 108) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 151 time to evaluate : 1.262 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 79 PHE cc_start: 0.7569 (t80) cc_final: 0.6776 (t80) REVERT: A 140 PHE cc_start: 0.6663 (p90) cc_final: 0.6054 (p90) REVERT: A 903 GLN cc_start: 0.9087 (OUTLIER) cc_final: 0.8598 (tm-30) REVERT: A 1019 GLU cc_start: 0.7220 (tp30) cc_final: 0.6981 (tp30) REVERT: B 144 LYS cc_start: 0.7077 (OUTLIER) cc_final: 0.6582 (tmtt) REVERT: B 174 MET cc_start: -0.2114 (mmt) cc_final: -0.2623 (mtt) REVERT: C 129 LYS cc_start: 0.6616 (mttt) cc_final: 0.6348 (mptt) REVERT: C 627 HIS cc_start: 0.7599 (m90) cc_final: 0.7285 (m90) REVERT: C 629 ASP cc_start: 0.7186 (t0) cc_final: 0.6951 (t70) REVERT: C 699 MET cc_start: 0.8572 (mpp) cc_final: 0.8249 (mpp) REVERT: I 84 MET cc_start: 0.2707 (OUTLIER) cc_final: 0.1668 (mmp) REVERT: I 87 MET cc_start: 0.4190 (ppp) cc_final: 0.1488 (tpt) REVERT: K 32 PHE cc_start: 0.8018 (m-80) cc_final: 0.7697 (m-80) REVERT: K 51 TYR cc_start: 0.6551 (m-80) cc_final: 0.5656 (m-80) REVERT: K 89 TYR cc_start: 0.6542 (m-80) cc_final: 0.5943 (t80) REVERT: G 73 MET cc_start: 0.6515 (tpp) cc_final: 0.6157 (tpt) REVERT: G 84 MET cc_start: 0.2130 (mpp) cc_final: 0.1732 (mpp) REVERT: J 41 HIS cc_start: 0.7477 (t70) cc_final: 0.7129 (t70) REVERT: J 98 ILE cc_start: 0.4359 (OUTLIER) cc_final: 0.4019 (mp) outliers start: 63 outliers final: 54 residues processed: 210 average time/residue: 0.1801 time to fit residues: 65.0381 Evaluate side-chains 200 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 142 time to evaluate : 1.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 334 ILE Chi-restraints excluded: chain A residue 491 TYR Chi-restraints excluded: chain A residue 601 THR Chi-restraints excluded: chain A residue 617 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 903 GLN Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 914 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 144 LYS Chi-restraints excluded: chain B residue 225 LEU Chi-restraints excluded: chain B residue 291 VAL Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 601 THR Chi-restraints excluded: chain B residue 619 CYS Chi-restraints excluded: chain B residue 698 THR Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 793 THR Chi-restraints excluded: chain B residue 880 LEU Chi-restraints excluded: chain B residue 1042 VAL Chi-restraints excluded: chain B residue 1051 LEU Chi-restraints excluded: chain B residue 1106 VAL Chi-restraints excluded: chain C residue 279 LEU Chi-restraints excluded: chain C residue 303 CYS Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain C residue 308 PHE Chi-restraints excluded: chain C residue 601 THR Chi-restraints excluded: chain C residue 610 VAL Chi-restraints excluded: chain C residue 626 ILE Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 658 VAL Chi-restraints excluded: chain C residue 707 VAL Chi-restraints excluded: chain C residue 726 THR Chi-restraints excluded: chain C residue 914 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 918 LEU Chi-restraints excluded: chain C residue 953 VAL Chi-restraints excluded: chain C residue 976 SER Chi-restraints excluded: chain C residue 995 ILE Chi-restraints excluded: chain C residue 1006 LEU Chi-restraints excluded: chain C residue 1034 CYS Chi-restraints excluded: chain C residue 1036 LEU Chi-restraints excluded: chain C residue 1079 THR Chi-restraints excluded: chain C residue 1124 VAL Chi-restraints excluded: chain I residue 84 MET Chi-restraints excluded: chain I residue 104 TYR Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain I residue 115 VAL Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain L residue 35 VAL Chi-restraints excluded: chain J residue 98 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 372 optimal weight: 30.0000 chunk 366 optimal weight: 5.9990 chunk 189 optimal weight: 0.6980 chunk 286 optimal weight: 2.9990 chunk 260 optimal weight: 40.0000 chunk 63 optimal weight: 0.8980 chunk 368 optimal weight: 10.0000 chunk 374 optimal weight: 40.0000 chunk 134 optimal weight: 3.9990 chunk 84 optimal weight: 0.6980 chunk 77 optimal weight: 0.9980 overall best weight: 1.2582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 903 GLN C 915 GLN ** K 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 31 ASN J 71 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4265 r_free = 0.4265 target = 0.111787 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.082911 restraints weight = 126758.700| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.081104 restraints weight = 78636.052| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.081627 restraints weight = 67005.354| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.081851 restraints weight = 61128.692| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.081891 restraints weight = 55285.697| |-----------------------------------------------------------------------------| r_work (final): 0.3619 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7731 moved from start: 0.2851 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 32370 Z= 0.123 Angle : 0.616 10.054 44157 Z= 0.309 Chirality : 0.044 0.233 5073 Planarity : 0.004 0.091 5616 Dihedral : 5.584 58.904 5025 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 10.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.63 % Favored : 93.37 % Rotamer: Outliers : 1.76 % Allowed : 18.79 % Favored : 79.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.88 (0.13), residues: 3939 helix: -0.17 (0.21), residues: 645 sheet: -0.74 (0.18), residues: 863 loop : -1.82 (0.12), residues: 2431 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 985 TYR 0.023 0.001 TYR I 108 PHE 0.030 0.001 PHE B 825 TRP 0.059 0.001 TRP K 37 HIS 0.007 0.001 HIS C1161 Details of bonding type rmsd covalent geometry : bond 0.00283 (32289) covalent geometry : angle 0.60841 (43959) SS BOND : bond 0.00332 ( 45) SS BOND : angle 1.34644 ( 90) hydrogen bonds : bond 0.03734 ( 860) hydrogen bonds : angle 5.64458 ( 2322) link_NAG-ASN : bond 0.00256 ( 36) link_NAG-ASN : angle 1.76657 ( 108) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7878 Ramachandran restraints generated. 3939 Oldfield, 0 Emsley, 3939 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 150 time to evaluate : 1.231 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 PHE cc_start: 0.7485 (t80) cc_final: 0.6454 (t80) REVERT: A 140 PHE cc_start: 0.6705 (p90) cc_final: 0.6118 (p90) REVERT: A 903 GLN cc_start: 0.9009 (OUTLIER) cc_final: 0.8465 (tm-30) REVERT: A 1019 GLU cc_start: 0.7308 (tp30) cc_final: 0.7042 (tp30) REVERT: B 144 LYS cc_start: 0.7090 (OUTLIER) cc_final: 0.6596 (tmtt) REVERT: B 174 MET cc_start: -0.2222 (mmt) cc_final: -0.2620 (mtt) REVERT: B 454 LEU cc_start: 0.8495 (OUTLIER) cc_final: 0.8169 (mm) REVERT: B 482 CYS cc_start: 0.6522 (OUTLIER) cc_final: 0.4921 (p) REVERT: C 129 LYS cc_start: 0.6522 (mttt) cc_final: 0.6280 (mptt) REVERT: C 627 HIS cc_start: 0.7566 (m90) cc_final: 0.7230 (m90) REVERT: C 629 ASP cc_start: 0.7298 (t0) cc_final: 0.7025 (t70) REVERT: I 84 MET cc_start: 0.2755 (OUTLIER) cc_final: 0.1714 (mmp) REVERT: I 87 MET cc_start: 0.4054 (ppp) cc_final: 0.1440 (tpt) REVERT: K 32 PHE cc_start: 0.8210 (m-80) cc_final: 0.7863 (m-80) REVERT: K 89 TYR cc_start: 0.6643 (m-80) cc_final: 0.5996 (t80) REVERT: G 5 LYS cc_start: 0.8359 (pptt) cc_final: 0.7605 (tppt) REVERT: G 73 MET cc_start: 0.6549 (tpp) cc_final: 0.6283 (tpp) REVERT: G 84 MET cc_start: 0.1905 (mpp) cc_final: 0.1520 (mpp) REVERT: J 41 HIS cc_start: 0.7827 (t70) cc_final: 0.7462 (t70) REVERT: J 71 ASN cc_start: 0.4118 (OUTLIER) cc_final: 0.3849 (t160) REVERT: J 98 ILE cc_start: 0.4416 (OUTLIER) cc_final: 0.4095 (mp) outliers start: 61 outliers final: 50 residues processed: 205 average time/residue: 0.1802 time to fit residues: 63.4818 Evaluate side-chains 199 residues out of total 3474 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 142 time to evaluate : 1.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 276 THR Chi-restraints excluded: chain A residue 334 ILE Chi-restraints excluded: chain A residue 491 TYR Chi-restraints excluded: chain A residue 601 THR Chi-restraints excluded: chain A residue 617 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 903 GLN Chi-restraints excluded: chain A residue 913 VAL Chi-restraints excluded: chain A residue 914 THR Chi-restraints excluded: chain B residue 15 CYS Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 144 LYS Chi-restraints excluded: chain B residue 225 LEU Chi-restraints excluded: chain B residue 291 VAL Chi-restraints excluded: chain B residue 435 VAL Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 454 LEU Chi-restraints excluded: chain B residue 482 CYS Chi-restraints excluded: chain B residue 619 CYS Chi-restraints excluded: chain B residue 698 THR Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 744 ILE Chi-restraints excluded: chain B residue 793 THR Chi-restraints excluded: chain B residue 880 LEU Chi-restraints excluded: chain B residue 1042 VAL Chi-restraints excluded: chain B residue 1051 LEU Chi-restraints excluded: chain B residue 1106 VAL Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 279 LEU Chi-restraints excluded: chain C residue 303 CYS Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain C residue 308 PHE Chi-restraints excluded: chain C residue 601 THR Chi-restraints excluded: chain C residue 610 VAL Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 707 VAL Chi-restraints excluded: chain C residue 726 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 918 LEU Chi-restraints excluded: chain C residue 953 VAL Chi-restraints excluded: chain C residue 976 SER Chi-restraints excluded: chain C residue 995 ILE Chi-restraints excluded: chain C residue 1034 CYS Chi-restraints excluded: chain C residue 1036 LEU Chi-restraints excluded: chain C residue 1079 THR Chi-restraints excluded: chain C residue 1124 VAL Chi-restraints excluded: chain I residue 84 MET Chi-restraints excluded: chain I residue 104 TYR Chi-restraints excluded: chain I residue 106 PHE Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain L residue 35 VAL Chi-restraints excluded: chain J residue 71 ASN Chi-restraints excluded: chain J residue 98 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 80 optimal weight: 0.7980 chunk 85 optimal weight: 2.9990 chunk 385 optimal weight: 20.0000 chunk 216 optimal weight: 0.9980 chunk 58 optimal weight: 1.9990 chunk 252 optimal weight: 9.9990 chunk 336 optimal weight: 6.9990 chunk 298 optimal weight: 3.9990 chunk 184 optimal weight: 0.4980 chunk 214 optimal weight: 0.8980 chunk 30 optimal weight: 0.9980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 630 GLN A1110 ASN C 915 GLN ** K 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 71 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4275 r_free = 0.4275 target = 0.112311 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.083049 restraints weight = 127846.786| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.081440 restraints weight = 78570.695| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3694 r_free = 0.3694 target = 0.082385 restraints weight = 72861.982| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3699 r_free = 0.3699 target = 0.082513 restraints weight = 59590.505| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3706 r_free = 0.3706 target = 0.082749 restraints weight = 52943.191| |-----------------------------------------------------------------------------| r_work (final): 0.3638 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7713 moved from start: 0.2840 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 32370 Z= 0.108 Angle : 0.606 9.989 44157 Z= 0.302 Chirality : 0.044 0.239 5073 Planarity : 0.004 0.092 5616 Dihedral : 5.365 58.686 5025 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 10.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.91 % Favored : 93.09 % Rotamer: Outliers : 1.73 % Allowed : 18.85 % Favored : 79.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.03 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.73 (0.13), residues: 3939 helix: 0.01 (0.21), residues: 646 sheet: -0.68 (0.18), residues: 857 loop : -1.72 (0.12), residues: 2436 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 985 TYR 0.022 0.001 TYR J 51 PHE 0.030 0.001 PHE B 825 TRP 0.056 0.001 TRP K 37 HIS 0.006 0.001 HIS C1161 Details of bonding type rmsd covalent geometry : bond 0.00247 (32289) covalent geometry : angle 0.59807 (43959) SS BOND : bond 0.00284 ( 45) SS BOND : angle 1.31482 ( 90) hydrogen bonds : bond 0.03517 ( 860) hydrogen bonds : angle 5.48447 ( 2322) link_NAG-ASN : bond 0.00242 ( 36) link_NAG-ASN : angle 1.72829 ( 108) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5232.85 seconds wall clock time: 92 minutes 0.14 seconds (5520.14 seconds total)