Starting phenix.real_space_refine on Sun Feb 18 03:28:50 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mte_23984/02_2024/7mte_23984.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mte_23984/02_2024/7mte_23984.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mte_23984/02_2024/7mte_23984.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mte_23984/02_2024/7mte_23984.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mte_23984/02_2024/7mte_23984.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mte_23984/02_2024/7mte_23984.pdb" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.002 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 86 5.16 5 C 13158 2.51 5 N 3353 2.21 5 O 4015 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 328": "NH1" <-> "NH2" Residue "A PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 403": "NH1" <-> "NH2" Residue "A ARG 457": "NH1" <-> "NH2" Residue "A ARG 634": "NH1" <-> "NH2" Residue "A PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 190": "NH1" <-> "NH2" Residue "B ARG 273": "NH1" <-> "NH2" Residue "B PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 634": "NH1" <-> "NH2" Residue "B TYR 904": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 1107": "NH1" <-> "NH2" Residue "C ARG 273": "NH1" <-> "NH2" Residue "C ARG 355": "NH1" <-> "NH2" Residue "C ARG 466": "NH1" <-> "NH2" Residue "C PHE 515": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 1107": "NH1" <-> "NH2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 20612 Number of models: 1 Model: "" Number of chains: 20 Chain: "A" Number of atoms: 7002 Number of conformers: 1 Conformer: "" Number of residues, atoms: 895, 7002 Classifications: {'peptide': 895} Link IDs: {'PTRANS': 43, 'TRANS': 851} Chain breaks: 17 Chain: "B" Number of atoms: 6232 Number of conformers: 1 Conformer: "" Number of residues, atoms: 802, 6232 Classifications: {'peptide': 802} Link IDs: {'PTRANS': 42, 'TRANS': 759} Chain breaks: 13 Chain: "C" Number of atoms: 6790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 871, 6790 Classifications: {'peptide': 871} Link IDs: {'PTRANS': 45, 'TRANS': 825} Chain breaks: 16 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "B" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "C" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Time building chain proxies: 11.07, per 1000 atoms: 0.54 Number of scatterers: 20612 At special positions: 0 Unit cell: (126.585, 123.966, 162.378, 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 86 16.00 O 4015 8.00 N 3353 7.00 C 13158 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=29, symmetry=0 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.04 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.04 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.04 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.02 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.03 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.03 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " NAG-ASN " NAG A1301 " - " ASN A 282 " " NAG A1302 " - " ASN A 616 " " NAG A1303 " - " ASN A 657 " " NAG A1304 " - " ASN A 709 " " NAG B1301 " - " ASN B 61 " " NAG B1302 " - " ASN B 282 " " NAG B1303 " - " ASN B 616 " " NAG B1304 " - " ASN B 657 " " NAG B1305 " - " ASN B 709 " " NAG B1306 " - " ASN B1074 " " NAG C1301 " - " ASN C 282 " " NAG C1302 " - " ASN C 616 " " NAG C1303 " - " ASN C 709 " " NAG C1304 " - " ASN C1074 " " NAG D 1 " - " ASN A 717 " " NAG E 1 " - " ASN A 801 " " NAG F 1 " - " ASN A1074 " " NAG G 1 " - " ASN A1098 " " NAG H 1 " - " ASN A1134 " " NAG I 1 " - " ASN B 331 " " NAG J 1 " - " ASN B 717 " " NAG K 1 " - " ASN B 801 " " NAG L 1 " - " ASN B1098 " " NAG M 1 " - " ASN B1134 " " NAG N 1 " - " ASN C 717 " " NAG O 1 " - " ASN C 801 " " NAG P 1 " - " ASN C1098 " " NAG Q 1 " - " ASN C1134 " Time building additional restraints: 7.88 Conformation dependent library (CDL) restraints added in 3.4 seconds 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4824 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 39 sheets defined 27.4% alpha, 24.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.63 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 337 through 343 removed outlier: 4.121A pdb=" N VAL A 341 " --> pdb=" O PRO A 337 " (cutoff:3.500A) Processing helix chain 'A' and resid 384 through 389 removed outlier: 3.669A pdb=" N LEU A 387 " --> pdb=" O PRO A 384 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 410 removed outlier: 3.701A pdb=" N GLN A 409 " --> pdb=" O GLU A 406 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ILE A 410 " --> pdb=" O VAL A 407 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 406 through 410' Processing helix chain 'A' and resid 416 through 422 removed outlier: 3.523A pdb=" N TYR A 421 " --> pdb=" O LYS A 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 754 removed outlier: 3.646A pdb=" N ASN A 751 " --> pdb=" O THR A 747 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU A 752 " --> pdb=" O GLU A 748 " (cutoff:3.500A) Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.632A pdb=" N ILE A 770 " --> pdb=" O ALA A 766 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 823 Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 891 removed outlier: 3.726A pdb=" N ALA A 890 " --> pdb=" O TRP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 908 Processing helix chain 'A' and resid 913 through 919 Processing helix chain 'A' and resid 919 through 940 Processing helix chain 'A' and resid 945 through 965 removed outlier: 4.120A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 977 through 982 Processing helix chain 'A' and resid 985 through 1032 removed outlier: 4.128A pdb=" N GLU A 990 " --> pdb=" O PRO A 986 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LEU A 996 " --> pdb=" O GLN A 992 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER A1003 " --> pdb=" O GLY A 999 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA A1016 " --> pdb=" O LEU A1012 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU A1017 " --> pdb=" O ILE A1013 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 364 through 368 removed outlier: 4.390A pdb=" N VAL B 367 " --> pdb=" O ASP B 364 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU B 368 " --> pdb=" O TYR B 365 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 364 through 368' Processing helix chain 'B' and resid 383 through 387 removed outlier: 3.580A pdb=" N LYS B 386 " --> pdb=" O SER B 383 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LEU B 387 " --> pdb=" O PRO B 384 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 383 through 387' Processing helix chain 'B' and resid 619 through 624 Processing helix chain 'B' and resid 633 through 638 removed outlier: 3.606A pdb=" N SER B 637 " --> pdb=" O ARG B 634 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N THR B 638 " --> pdb=" O VAL B 635 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 744 Processing helix chain 'B' and resid 746 through 751 Processing helix chain 'B' and resid 752 through 757 removed outlier: 3.751A pdb=" N GLY B 757 " --> pdb=" O LEU B 754 " (cutoff:3.500A) Processing helix chain 'B' and resid 759 through 783 removed outlier: 3.616A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.773A pdb=" N VAL B 826 " --> pdb=" O LEU B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 890 Processing helix chain 'B' and resid 897 through 907 Processing helix chain 'B' and resid 913 through 940 removed outlier: 7.047A pdb=" N LYS B 921 " --> pdb=" O TYR B 917 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N LEU B 922 " --> pdb=" O GLU B 918 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 removed outlier: 4.020A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA B 958 " --> pdb=" O GLN B 954 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU B 959 " --> pdb=" O ASN B 955 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 removed outlier: 3.630A pdb=" N ILE B 980 " --> pdb=" O VAL B 976 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1033 removed outlier: 5.063A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ARG B 995 " --> pdb=" O VAL B 991 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLU B1017 " --> pdb=" O ILE B1013 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE B1018 " --> pdb=" O ARG B1014 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA B1020 " --> pdb=" O ALA B1016 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 338 through 343 Processing helix chain 'C' and resid 385 through 390 removed outlier: 4.095A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ASP C 389 " --> pdb=" O LYS C 386 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LEU C 390 " --> pdb=" O LEU C 387 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 385 through 390' Processing helix chain 'C' and resid 407 through 411 removed outlier: 3.704A pdb=" N ILE C 410 " --> pdb=" O VAL C 407 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA C 411 " --> pdb=" O ARG C 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 407 through 411' Processing helix chain 'C' and resid 417 through 422 removed outlier: 3.515A pdb=" N TYR C 421 " --> pdb=" O LYS C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 754 removed outlier: 4.217A pdb=" N LEU C 752 " --> pdb=" O GLU C 748 " (cutoff:3.500A) Processing helix chain 'C' and resid 755 through 757 No H-bonds generated for 'chain 'C' and resid 755 through 757' Processing helix chain 'C' and resid 761 through 783 removed outlier: 3.703A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N THR C 778 " --> pdb=" O GLN C 774 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.607A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 886 through 891 removed outlier: 3.755A pdb=" N ALA C 890 " --> pdb=" O TRP C 886 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 913 through 919 removed outlier: 3.660A pdb=" N TYR C 917 " --> pdb=" O GLN C 913 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 939 removed outlier: 3.556A pdb=" N ILE C 934 " --> pdb=" O ALA C 930 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN C 935 " --> pdb=" O ILE C 931 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ASP C 936 " --> pdb=" O GLY C 932 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 965 removed outlier: 3.964A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N VAL C 952 " --> pdb=" O LEU C 948 " (cutoff:3.500A) Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 984 Processing helix chain 'C' and resid 985 through 988 removed outlier: 3.827A pdb=" N GLU C 988 " --> pdb=" O ASP C 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 985 through 988' Processing helix chain 'C' and resid 989 through 1032 removed outlier: 4.148A pdb=" N ARG C 995 " --> pdb=" O VAL C 991 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LEU C 996 " --> pdb=" O GLN C 992 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 31 removed outlier: 3.791A pdb=" N SER A 60 " --> pdb=" O SER A 31 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR A 63 " --> pdb=" O VAL A 267 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N TYR A 266 " --> pdb=" O ALA A 93 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ALA A 93 " --> pdb=" O TYR A 266 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ARG A 190 " --> pdb=" O SER A 94 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 49 removed outlier: 6.927A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 54 through 55 Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.731A pdb=" N LEU A 84 " --> pdb=" O PHE A 238 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY A 107 " --> pdb=" O ARG A 237 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ILE A 105 " --> pdb=" O GLN A 239 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 311 through 318 removed outlier: 7.236A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 5.277A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.536A pdb=" N SER A 399 " --> pdb=" O ASN A 354 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA A 397 " --> pdb=" O LYS A 356 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N VAL A 512 " --> pdb=" O ASP A 398 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 538 through 543 removed outlier: 3.644A pdb=" N PHE A 541 " --> pdb=" O GLY A 548 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLY A 548 " --> pdb=" O PHE A 541 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.705A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 701 through 704 Processing sheet with id=AB1, first strand: chain 'A' and resid 711 through 722 removed outlier: 6.748A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N LEU A1063 " --> pdb=" O SER A1051 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N SER A1051 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 725 through 728 removed outlier: 3.576A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.733A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 788 through 790 removed outlier: 6.149A pdb=" N ILE A 788 " --> pdb=" O ASN C 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AB6, first strand: chain 'B' and resid 28 through 31 removed outlier: 3.510A pdb=" N SER B 31 " --> pdb=" O SER B 60 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N SER B 60 " --> pdb=" O SER B 31 " (cutoff:3.500A) removed outlier: 8.028A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N THR B 63 " --> pdb=" O VAL B 267 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N VAL B 267 " --> pdb=" O THR B 63 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA B 93 " --> pdb=" O TYR B 266 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG B 190 " --> pdb=" O SER B 94 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N PHE B 201 " --> pdb=" O ASP B 228 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N ASP B 228 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 7.459A pdb=" N ILE B 203 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N HIS B 207 " --> pdb=" O ALA B 222 " (cutoff:3.500A) removed outlier: 9.355A pdb=" N ALA B 222 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 48 through 55 removed outlier: 3.562A pdb=" N ASP B 53 " --> pdb=" O ARG B 273 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.960A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 311 through 319 removed outlier: 7.061A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 324 through 325 removed outlier: 6.908A pdb=" N GLU B 324 " --> pdb=" O ASN B 540 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N PHE B 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 542 through 543 Processing sheet with id=AC3, first strand: chain 'B' and resid 654 through 660 removed outlier: 6.008A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.499A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 8.874A pdb=" N VAL B 656 " --> pdb=" O THR B 696 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 702 through 704 Processing sheet with id=AC5, first strand: chain 'B' and resid 711 through 715 removed outlier: 3.520A pdb=" N THR B1076 " --> pdb=" O SER B1097 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 718 through 728 removed outlier: 6.145A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 733 through 735 removed outlier: 4.661A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AC9, first strand: chain 'C' and resid 28 through 30 Processing sheet with id=AD1, first strand: chain 'C' and resid 48 through 55 removed outlier: 3.841A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 84 through 85 Processing sheet with id=AD3, first strand: chain 'C' and resid 224 through 229 removed outlier: 6.072A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL C 227 " --> pdb=" O ILE C 203 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ILE C 203 " --> pdb=" O VAL C 227 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LYS C 206 " --> pdb=" O GLU C 191 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU C 189 " --> pdb=" O THR C 208 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ALA C 93 " --> pdb=" O TYR C 266 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 104 through 105 removed outlier: 3.597A pdb=" N LYS C 129 " --> pdb=" O LEU C 118 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 311 through 319 removed outlier: 6.864A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N ASN C 317 " --> pdb=" O GLY C 593 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N GLY C 593 " --> pdb=" O ASN C 317 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.622A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 538 through 543 removed outlier: 3.721A pdb=" N PHE C 541 " --> pdb=" O GLY C 548 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLY C 548 " --> pdb=" O PHE C 541 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N THR C 553 " --> pdb=" O ASP C 586 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL C 576 " --> pdb=" O LEU C 585 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.024A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.545A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.631A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N MET C1050 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.631A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N PHE C1095 " --> pdb=" O ALA C1078 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 734 through 736 Processing sheet with id=AE3, first strand: chain 'C' and resid 1120 through 1122 776 hydrogen bonds defined for protein. 2148 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: 8.48 Time building geometry restraints manager: 8.39 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 6469 1.34 - 1.47: 5229 1.47 - 1.59: 9222 1.59 - 1.71: 1 1.71 - 1.84: 110 Bond restraints: 21031 Sorted by residual: bond pdb=" C1 NAG B1301 " pdb=" O5 NAG B1301 " ideal model delta sigma weight residual 1.406 1.455 -0.049 2.00e-02 2.50e+03 6.02e+00 bond pdb=" C1 NAG M 2 " pdb=" O5 NAG M 2 " ideal model delta sigma weight residual 1.406 1.454 -0.048 2.00e-02 2.50e+03 5.73e+00 bond pdb=" C1 NAG H 2 " pdb=" O5 NAG H 2 " ideal model delta sigma weight residual 1.406 1.453 -0.047 2.00e-02 2.50e+03 5.58e+00 bond pdb=" C1 NAG A1303 " pdb=" O5 NAG A1303 " ideal model delta sigma weight residual 1.406 1.452 -0.046 2.00e-02 2.50e+03 5.41e+00 bond pdb=" C1 NAG O 2 " pdb=" O5 NAG O 2 " ideal model delta sigma weight residual 1.406 1.452 -0.046 2.00e-02 2.50e+03 5.18e+00 ... (remaining 21026 not shown) Histogram of bond angle deviations from ideal: 99.87 - 107.19: 731 107.19 - 114.51: 12314 114.51 - 121.84: 10839 121.84 - 129.16: 4612 129.16 - 136.49: 89 Bond angle restraints: 28585 Sorted by residual: angle pdb=" C SER C 31 " pdb=" N PHE C 32 " pdb=" CA PHE C 32 " ideal model delta sigma weight residual 121.54 132.43 -10.89 1.91e+00 2.74e-01 3.25e+01 angle pdb=" C GLY A 744 " pdb=" N ASP A 745 " pdb=" CA ASP A 745 " ideal model delta sigma weight residual 121.54 131.21 -9.67 1.91e+00 2.74e-01 2.56e+01 angle pdb=" C ALA B 903 " pdb=" N TYR B 904 " pdb=" CA TYR B 904 " ideal model delta sigma weight residual 122.73 115.02 7.71 1.61e+00 3.86e-01 2.29e+01 angle pdb=" N PRO A 986 " pdb=" CA PRO A 986 " pdb=" C PRO A 986 " ideal model delta sigma weight residual 110.70 116.48 -5.78 1.22e+00 6.72e-01 2.24e+01 angle pdb=" C ILE C 197 " pdb=" N ASP C 198 " pdb=" CA ASP C 198 " ideal model delta sigma weight residual 121.54 130.45 -8.91 1.91e+00 2.74e-01 2.18e+01 ... (remaining 28580 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.81: 12356 14.81 - 29.62: 506 29.62 - 44.43: 156 44.43 - 59.24: 37 59.24 - 74.05: 14 Dihedral angle restraints: 13069 sinusoidal: 5623 harmonic: 7446 Sorted by residual: dihedral pdb=" CB CYS A 538 " pdb=" SG CYS A 538 " pdb=" SG CYS A 590 " pdb=" CB CYS A 590 " ideal model delta sinusoidal sigma weight residual -86.00 -154.12 68.12 1 1.00e+01 1.00e-02 6.02e+01 dihedral pdb=" CB CYS A1082 " pdb=" SG CYS A1082 " pdb=" SG CYS A1126 " pdb=" CB CYS A1126 " ideal model delta sinusoidal sigma weight residual -86.00 -30.12 -55.88 1 1.00e+01 1.00e-02 4.21e+01 dihedral pdb=" CA TYR B 904 " pdb=" C TYR B 904 " pdb=" N ARG B 905 " pdb=" CA ARG B 905 " ideal model delta harmonic sigma weight residual 180.00 149.21 30.79 0 5.00e+00 4.00e-02 3.79e+01 ... (remaining 13066 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.077: 2895 0.077 - 0.153: 505 0.153 - 0.230: 30 0.230 - 0.306: 4 0.306 - 0.383: 3 Chirality restraints: 3437 Sorted by residual: chirality pdb=" C2 NAG C1301 " pdb=" C1 NAG C1301 " pdb=" C3 NAG C1301 " pdb=" N2 NAG C1301 " both_signs ideal model delta sigma weight residual False -2.49 -2.11 -0.38 2.00e-01 2.50e+01 3.66e+00 chirality pdb=" C2 NAG B1301 " pdb=" C1 NAG B1301 " pdb=" C3 NAG B1301 " pdb=" N2 NAG B1301 " both_signs ideal model delta sigma weight residual False -2.49 -2.12 -0.37 2.00e-01 2.50e+01 3.47e+00 chirality pdb=" CB THR C 33 " pdb=" CA THR C 33 " pdb=" OG1 THR C 33 " pdb=" CG2 THR C 33 " both_signs ideal model delta sigma weight residual False 2.55 2.22 0.33 2.00e-01 2.50e+01 2.76e+00 ... (remaining 3434 not shown) Planarity restraints: 3629 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO A 986 " -0.056 5.00e-02 4.00e+02 8.40e-02 1.13e+01 pdb=" N PRO A 987 " 0.145 5.00e-02 4.00e+02 pdb=" CA PRO A 987 " -0.041 5.00e-02 4.00e+02 pdb=" CD PRO A 987 " -0.047 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA THR C 393 " 0.012 2.00e-02 2.50e+03 2.37e-02 5.64e+00 pdb=" C THR C 393 " -0.041 2.00e-02 2.50e+03 pdb=" O THR C 393 " 0.015 2.00e-02 2.50e+03 pdb=" N ASN C 394 " 0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR A 393 " -0.012 2.00e-02 2.50e+03 2.34e-02 5.50e+00 pdb=" C THR A 393 " 0.041 2.00e-02 2.50e+03 pdb=" O THR A 393 " -0.015 2.00e-02 2.50e+03 pdb=" N ASN A 394 " -0.014 2.00e-02 2.50e+03 ... (remaining 3626 not shown) Histogram of nonbonded interaction distances: 2.30 - 2.82: 5784 2.82 - 3.34: 16408 3.34 - 3.86: 31952 3.86 - 4.38: 35057 4.38 - 4.90: 63731 Nonbonded interactions: 152932 Sorted by model distance: nonbonded pdb=" OH TYR B 91 " pdb=" OE1 GLU B 191 " model vdw 2.298 2.440 nonbonded pdb=" OG1 THR C1116 " pdb=" OD1 ASP C1118 " model vdw 2.307 2.440 nonbonded pdb=" OG1 THR C 323 " pdb=" OE1 GLU C 324 " model vdw 2.315 2.440 nonbonded pdb=" O GLY B 880 " pdb=" OG SER B 884 " model vdw 2.331 2.440 nonbonded pdb=" OD2 ASP A 578 " pdb=" OG1 THR A 581 " model vdw 2.336 2.440 ... (remaining 152927 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 27 through 65 or resid 82 through 109 or resid 116 through \ 130 or resid 189 through 240 or resid 265 through 343 or resid 364 through 368 \ or resid 383 through 388 or resid 526 through 620 or resid 641 through 675 or re \ sid 690 through 826 or resid 855 through 940 or resid 943 through 1143 or resid \ 1301 through 1304)) selection = (chain 'B' and (resid 27 through 65 or resid 82 through 95 or resid 102 through \ 109 or resid 116 through 130 or resid 189 through 196 or resid 200 through 208 o \ r resid 216 through 229 or resid 235 through 240 or resid 265 through 620 or res \ id 641 through 826 or resid 855 through 940 or resid 943 through 1143 or resid 1 \ 302 through 1305)) selection = (chain 'C' and (resid 27 through 65 or resid 82 through 130 or resid 189 through \ 196 or resid 200 through 208 or resid 216 through 229 or resid 235 through 240 \ or resid 265 through 343 or resid 364 through 368 or resid 383 through 388 or re \ sid 526 through 620 or resid 641 through 826 or resid 855 through 1143 or resid \ 1301 through 1304)) } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.630 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.010 Extract box with map and model: 16.330 Check model and map are aligned: 0.330 Set scattering table: 0.200 Process input model: 55.870 Find NCS groups from input model: 1.590 Set up NCS constraints: 0.200 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.990 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 81.160 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8162 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 : 0.005 0.070 21031 Z= 0.324 Angle : 0.823 12.909 28585 Z= 0.439 Chirality : 0.056 0.383 3437 Planarity : 0.007 0.084 3601 Dihedral : 9.696 74.051 8158 Min Nonbonded Distance : 2.298 Molprobity Statistics. All-atom Clashscore : 2.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Rotamer: Outliers : 0.04 % Allowed : 1.82 % Favored : 98.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.17 (0.14), residues: 2470 helix: -1.44 (0.17), residues: 635 sheet: -1.31 (0.20), residues: 546 loop : -2.88 (0.14), residues: 1289 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP C 64 HIS 0.013 0.002 HIS A1048 PHE 0.037 0.003 PHE A 906 TYR 0.039 0.002 TYR B 904 ARG 0.005 0.001 ARG A1019 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 385 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 384 time to evaluate : 2.402 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 396 TYR cc_start: 0.7634 (m-80) cc_final: 0.7039 (m-10) REVERT: A 453 TYR cc_start: 0.5634 (p90) cc_final: 0.5299 (p90) REVERT: A 464 PHE cc_start: 0.8101 (m-80) cc_final: 0.7893 (m-80) REVERT: A 528 LYS cc_start: 0.6618 (mttm) cc_final: 0.6325 (mtpp) REVERT: A 556 ASN cc_start: 0.7914 (t0) cc_final: 0.7137 (m-40) REVERT: A 557 LYS cc_start: 0.6595 (mttp) cc_final: 0.6093 (mtpt) REVERT: A 811 LYS cc_start: 0.6567 (ptpt) cc_final: 0.6192 (tttm) REVERT: B 29 THR cc_start: 0.7606 (t) cc_final: 0.7361 (t) REVERT: B 170 TYR cc_start: 0.6888 (t80) cc_final: 0.6481 (m-80) REVERT: B 205 SER cc_start: 0.8636 (p) cc_final: 0.8381 (t) REVERT: B 804 GLN cc_start: 0.8098 (mm110) cc_final: 0.7699 (mm-40) REVERT: C 202 LYS cc_start: 0.7748 (mttp) cc_final: 0.7330 (mmtt) REVERT: C 336 CYS cc_start: 0.4415 (m) cc_final: 0.4071 (m) REVERT: C 396 TYR cc_start: 0.6724 (m-10) cc_final: 0.6050 (m-80) REVERT: C 528 LYS cc_start: 0.7340 (ttmm) cc_final: 0.7118 (mmmt) REVERT: C 557 LYS cc_start: 0.6857 (mttt) cc_final: 0.6457 (pttt) REVERT: C 592 PHE cc_start: 0.7034 (p90) cc_final: 0.6701 (p90) REVERT: C 751 ASN cc_start: 0.8312 (m-40) cc_final: 0.8080 (m110) REVERT: C 855 PHE cc_start: 0.6632 (m-80) cc_final: 0.6389 (m-80) outliers start: 1 outliers final: 0 residues processed: 384 average time/residue: 0.3695 time to fit residues: 208.2570 Evaluate side-chains 196 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 196 time to evaluate : 2.386 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 256 random chunks: chunk 216 optimal weight: 1.9990 chunk 194 optimal weight: 0.9980 chunk 107 optimal weight: 1.9990 chunk 66 optimal weight: 0.7980 chunk 130 optimal weight: 1.9990 chunk 103 optimal weight: 3.9990 chunk 200 optimal weight: 2.9990 chunk 77 optimal weight: 2.9990 chunk 122 optimal weight: 0.6980 chunk 149 optimal weight: 1.9990 chunk 232 optimal weight: 1.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 239 GLN A 354 ASN A 370 ASN ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 762 GLN A 901 GLN A1002 GLN B 49 HIS B 196 ASN B 540 ASN B 901 GLN B 935 GLN B 949 GLN ** B1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 52 GLN C 196 ASN C 234 ASN C 370 ASN C 804 GLN C 901 GLN C 935 GLN C1101 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8240 moved from start: 0.1729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.102 21031 Z= 0.273 Angle : 0.635 9.956 28585 Z= 0.330 Chirality : 0.048 0.303 3437 Planarity : 0.005 0.044 3601 Dihedral : 6.827 59.521 3585 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 4.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.22 % Favored : 94.78 % Rotamer: Outliers : 1.47 % Allowed : 5.29 % Favored : 93.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.04 (0.15), residues: 2470 helix: 0.32 (0.20), residues: 635 sheet: -0.85 (0.21), residues: 554 loop : -2.55 (0.14), residues: 1281 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP C 886 HIS 0.009 0.002 HIS A 655 PHE 0.036 0.002 PHE C 32 TYR 0.043 0.002 TYR B 904 ARG 0.004 0.001 ARG C 319 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 205 time to evaluate : 2.174 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 192 PHE cc_start: 0.6845 (m-80) cc_final: 0.6631 (m-80) REVERT: A 357 ARG cc_start: 0.7071 (tpp80) cc_final: 0.6574 (ttt180) REVERT: A 396 TYR cc_start: 0.7535 (m-80) cc_final: 0.7067 (m-10) REVERT: A 453 TYR cc_start: 0.5666 (p90) cc_final: 0.5250 (p90) REVERT: A 540 ASN cc_start: 0.6386 (m-40) cc_final: 0.5842 (t0) REVERT: A 556 ASN cc_start: 0.7845 (t0) cc_final: 0.7032 (m-40) REVERT: A 557 LYS cc_start: 0.6704 (mttp) cc_final: 0.6212 (mtpt) REVERT: A 585 LEU cc_start: 0.7468 (OUTLIER) cc_final: 0.7255 (pp) REVERT: B 205 SER cc_start: 0.8514 (p) cc_final: 0.8001 (t) REVERT: C 202 LYS cc_start: 0.7369 (mttp) cc_final: 0.6970 (mmtt) REVERT: C 336 CYS cc_start: 0.4399 (m) cc_final: 0.4093 (m) REVERT: C 389 ASP cc_start: 0.6385 (t70) cc_final: 0.6159 (t70) REVERT: C 556 ASN cc_start: 0.6819 (p0) cc_final: 0.6608 (p0) REVERT: C 592 PHE cc_start: 0.7122 (p90) cc_final: 0.6912 (p90) REVERT: C 751 ASN cc_start: 0.8364 (m-40) cc_final: 0.8131 (m110) REVERT: C 904 TYR cc_start: 0.7688 (m-10) cc_final: 0.7440 (m-80) REVERT: C 994 ASP cc_start: 0.8003 (m-30) cc_final: 0.7740 (m-30) outliers start: 33 outliers final: 21 residues processed: 228 average time/residue: 0.2868 time to fit residues: 105.4229 Evaluate side-chains 205 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 183 time to evaluate : 2.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 388 ASN Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 585 LEU Chi-restraints excluded: chain A residue 974 SER Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 964 LYS Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain C residue 45 SER Chi-restraints excluded: chain C residue 64 TRP Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 762 GLN Chi-restraints excluded: chain C residue 1126 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 256 random chunks: chunk 129 optimal weight: 0.5980 chunk 72 optimal weight: 2.9990 chunk 193 optimal weight: 8.9990 chunk 158 optimal weight: 2.9990 chunk 64 optimal weight: 0.9990 chunk 232 optimal weight: 0.8980 chunk 251 optimal weight: 1.9990 chunk 207 optimal weight: 0.6980 chunk 230 optimal weight: 0.9990 chunk 79 optimal weight: 1.9990 chunk 186 optimal weight: 0.9980 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 239 GLN ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1002 GLN B 196 ASN ** B1135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 52 GLN C 196 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8229 moved from start: 0.2075 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 21031 Z= 0.187 Angle : 0.560 9.972 28585 Z= 0.289 Chirality : 0.045 0.273 3437 Planarity : 0.004 0.040 3601 Dihedral : 5.961 57.805 3585 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 4.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.25 % Favored : 95.75 % Rotamer: Outliers : 1.87 % Allowed : 6.13 % Favored : 92.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.36 (0.16), residues: 2470 helix: 1.15 (0.21), residues: 628 sheet: -0.45 (0.21), residues: 566 loop : -2.28 (0.15), residues: 1276 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 886 HIS 0.005 0.001 HIS B1058 PHE 0.036 0.002 PHE C 32 TYR 0.036 0.001 TYR B 904 ARG 0.002 0.000 ARG A 190 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 229 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 187 time to evaluate : 2.458 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 357 ARG cc_start: 0.6955 (tpp80) cc_final: 0.6482 (ttt-90) REVERT: A 453 TYR cc_start: 0.5673 (p90) cc_final: 0.5241 (p90) REVERT: A 556 ASN cc_start: 0.7832 (t0) cc_final: 0.7103 (m-40) REVERT: A 557 LYS cc_start: 0.6705 (mttp) cc_final: 0.6195 (mtpt) REVERT: A 900 MET cc_start: 0.8230 (mtt) cc_final: 0.7841 (mtt) REVERT: A 985 ASP cc_start: 0.5875 (OUTLIER) cc_final: 0.5600 (p0) REVERT: B 32 PHE cc_start: 0.8043 (m-10) cc_final: 0.7638 (m-10) REVERT: B 205 SER cc_start: 0.8542 (p) cc_final: 0.8039 (t) REVERT: C 41 LYS cc_start: 0.7808 (mttp) cc_final: 0.7605 (mttt) REVERT: C 202 LYS cc_start: 0.7346 (mttp) cc_final: 0.6946 (mmtt) REVERT: C 336 CYS cc_start: 0.4365 (m) cc_final: 0.4059 (m) REVERT: C 396 TYR cc_start: 0.6520 (m-80) cc_final: 0.6115 (m-80) REVERT: C 528 LYS cc_start: 0.7569 (OUTLIER) cc_final: 0.6973 (mmmt) REVERT: C 751 ASN cc_start: 0.8352 (m-40) cc_final: 0.8112 (m110) REVERT: C 904 TYR cc_start: 0.7650 (m-10) cc_final: 0.7433 (m-80) REVERT: C 994 ASP cc_start: 0.7920 (m-30) cc_final: 0.7651 (m-30) outliers start: 42 outliers final: 23 residues processed: 216 average time/residue: 0.2909 time to fit residues: 102.2727 Evaluate side-chains 198 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 173 time to evaluate : 2.287 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 PHE Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 207 HIS Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 388 ASN Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 964 LYS Chi-restraints excluded: chain C residue 45 SER Chi-restraints excluded: chain C residue 64 TRP Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 528 LYS Chi-restraints excluded: chain C residue 564 GLN Chi-restraints excluded: chain C residue 762 GLN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 256 random chunks: chunk 230 optimal weight: 0.9990 chunk 175 optimal weight: 5.9990 chunk 120 optimal weight: 0.0870 chunk 25 optimal weight: 0.6980 chunk 111 optimal weight: 0.0030 chunk 156 optimal weight: 2.9990 chunk 233 optimal weight: 2.9990 chunk 247 optimal weight: 0.9990 chunk 122 optimal weight: 5.9990 chunk 221 optimal weight: 0.7980 chunk 66 optimal weight: 1.9990 overall best weight: 0.5170 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 239 GLN ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 787 GLN B 196 ASN C 196 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8210 moved from start: 0.2296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 21031 Z= 0.145 Angle : 0.526 10.918 28585 Z= 0.270 Chirality : 0.045 0.322 3437 Planarity : 0.004 0.044 3601 Dihedral : 5.389 57.274 3585 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 4.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.45 % Favored : 95.55 % Rotamer: Outliers : 1.64 % Allowed : 7.42 % Favored : 90.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.17), residues: 2470 helix: 1.65 (0.22), residues: 621 sheet: -0.12 (0.22), residues: 565 loop : -2.07 (0.15), residues: 1284 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 886 HIS 0.003 0.001 HIS B1058 PHE 0.018 0.001 PHE A 168 TYR 0.030 0.001 TYR B 904 ARG 0.002 0.000 ARG C 190 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 194 time to evaluate : 2.442 Fit side-chains revert: symmetry clash REVERT: A 357 ARG cc_start: 0.6987 (tpp80) cc_final: 0.6508 (ttt-90) REVERT: A 453 TYR cc_start: 0.5607 (p90) cc_final: 0.5178 (p90) REVERT: A 556 ASN cc_start: 0.7812 (t0) cc_final: 0.7066 (m-40) REVERT: A 557 LYS cc_start: 0.6685 (mttp) cc_final: 0.6240 (mtpt) REVERT: A 900 MET cc_start: 0.8239 (mtt) cc_final: 0.7884 (mtt) REVERT: A 985 ASP cc_start: 0.5803 (OUTLIER) cc_final: 0.5557 (p0) REVERT: B 32 PHE cc_start: 0.8054 (m-80) cc_final: 0.7730 (m-10) REVERT: B 205 SER cc_start: 0.8573 (p) cc_final: 0.8086 (t) REVERT: C 41 LYS cc_start: 0.7801 (mttp) cc_final: 0.7437 (mttt) REVERT: C 202 LYS cc_start: 0.7319 (mttp) cc_final: 0.6955 (mmtt) REVERT: C 396 TYR cc_start: 0.6471 (m-80) cc_final: 0.6031 (m-80) REVERT: C 430 THR cc_start: 0.7529 (m) cc_final: 0.7184 (p) REVERT: C 751 ASN cc_start: 0.8359 (m-40) cc_final: 0.8121 (m110) REVERT: C 994 ASP cc_start: 0.7796 (m-30) cc_final: 0.7531 (m-30) outliers start: 37 outliers final: 24 residues processed: 219 average time/residue: 0.3320 time to fit residues: 116.1488 Evaluate side-chains 195 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 170 time to evaluate : 2.273 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 207 HIS Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 388 ASN Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 552 LEU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 964 LYS Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 762 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 256 random chunks: chunk 206 optimal weight: 1.9990 chunk 140 optimal weight: 0.5980 chunk 3 optimal weight: 5.9990 chunk 184 optimal weight: 0.0470 chunk 102 optimal weight: 5.9990 chunk 211 optimal weight: 3.9990 chunk 171 optimal weight: 4.9990 chunk 0 optimal weight: 6.9990 chunk 126 optimal weight: 0.9990 chunk 222 optimal weight: 0.0970 chunk 62 optimal weight: 1.9990 overall best weight: 0.7480 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 239 GLN ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 564 GLN A 787 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8224 moved from start: 0.2459 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 21031 Z= 0.176 Angle : 0.549 15.514 28585 Z= 0.282 Chirality : 0.046 0.414 3437 Planarity : 0.004 0.055 3601 Dihedral : 5.323 57.790 3585 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 4.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Rotamer: Outliers : 1.78 % Allowed : 7.91 % Favored : 90.32 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.75 (0.17), residues: 2470 helix: 1.76 (0.22), residues: 623 sheet: 0.02 (0.22), residues: 558 loop : -1.99 (0.15), residues: 1289 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 886 HIS 0.004 0.001 HIS B1058 PHE 0.036 0.001 PHE C 32 TYR 0.034 0.001 TYR B 904 ARG 0.003 0.000 ARG C 646 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 225 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 185 time to evaluate : 2.318 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 237 ARG cc_start: 0.5723 (ptm160) cc_final: 0.5466 (tmt170) REVERT: A 357 ARG cc_start: 0.7205 (tpp80) cc_final: 0.6476 (ttt-90) REVERT: A 453 TYR cc_start: 0.5653 (p90) cc_final: 0.5232 (p90) REVERT: A 556 ASN cc_start: 0.7819 (t0) cc_final: 0.7092 (m-40) REVERT: A 557 LYS cc_start: 0.6698 (mttp) cc_final: 0.6250 (mtpt) REVERT: A 900 MET cc_start: 0.8309 (mtt) cc_final: 0.7950 (mtt) REVERT: A 985 ASP cc_start: 0.5835 (OUTLIER) cc_final: 0.5608 (p0) REVERT: B 32 PHE cc_start: 0.8081 (m-80) cc_final: 0.7847 (m-10) REVERT: B 205 SER cc_start: 0.8570 (p) cc_final: 0.8098 (t) REVERT: B 988 GLU cc_start: 0.7745 (mp0) cc_final: 0.7522 (mp0) REVERT: C 41 LYS cc_start: 0.7839 (mttp) cc_final: 0.7485 (mttt) REVERT: C 202 LYS cc_start: 0.7335 (mttp) cc_final: 0.6974 (mmtt) REVERT: C 396 TYR cc_start: 0.6476 (m-80) cc_final: 0.6030 (m-80) REVERT: C 430 THR cc_start: 0.7533 (m) cc_final: 0.7185 (p) REVERT: C 751 ASN cc_start: 0.8357 (m-40) cc_final: 0.8111 (m110) REVERT: C 904 TYR cc_start: 0.7330 (m-80) cc_final: 0.6879 (m-80) REVERT: C 994 ASP cc_start: 0.7797 (m-30) cc_final: 0.7521 (m-30) outliers start: 40 outliers final: 27 residues processed: 216 average time/residue: 0.3164 time to fit residues: 107.8684 Evaluate side-chains 201 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 173 time to evaluate : 2.093 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 207 HIS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 388 ASN Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 552 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain C residue 45 SER Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 762 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 256 random chunks: chunk 83 optimal weight: 0.5980 chunk 222 optimal weight: 0.9990 chunk 48 optimal weight: 2.9990 chunk 145 optimal weight: 1.9990 chunk 61 optimal weight: 0.1980 chunk 247 optimal weight: 0.8980 chunk 205 optimal weight: 7.9990 chunk 114 optimal weight: 0.9990 chunk 20 optimal weight: 6.9990 chunk 81 optimal weight: 0.9980 chunk 130 optimal weight: 0.9980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 239 GLN ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8228 moved from start: 0.2604 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 21031 Z= 0.173 Angle : 0.528 9.512 28585 Z= 0.274 Chirality : 0.045 0.261 3437 Planarity : 0.004 0.049 3601 Dihedral : 5.126 57.681 3585 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 4.83 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.57 % Favored : 95.38 % Rotamer: Outliers : 1.87 % Allowed : 8.49 % Favored : 89.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.56 (0.17), residues: 2470 helix: 1.95 (0.22), residues: 615 sheet: 0.22 (0.22), residues: 559 loop : -1.91 (0.16), residues: 1296 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 886 HIS 0.004 0.001 HIS B1058 PHE 0.032 0.001 PHE C 32 TYR 0.033 0.001 TYR B 904 ARG 0.005 0.000 ARG B1107 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 226 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 184 time to evaluate : 2.113 Fit side-chains revert: symmetry clash REVERT: A 357 ARG cc_start: 0.7186 (tpp80) cc_final: 0.6408 (ttt-90) REVERT: A 358 ILE cc_start: 0.7486 (mt) cc_final: 0.7176 (mm) REVERT: A 396 TYR cc_start: 0.7545 (m-10) cc_final: 0.7266 (m-80) REVERT: A 453 TYR cc_start: 0.5660 (p90) cc_final: 0.5247 (p90) REVERT: A 556 ASN cc_start: 0.7783 (t0) cc_final: 0.7088 (m-40) REVERT: A 557 LYS cc_start: 0.6723 (mttp) cc_final: 0.6266 (mtpt) REVERT: A 614 ASP cc_start: 0.5928 (t0) cc_final: 0.5593 (t0) REVERT: B 32 PHE cc_start: 0.8072 (m-80) cc_final: 0.7847 (m-10) REVERT: B 205 SER cc_start: 0.8596 (p) cc_final: 0.8126 (t) REVERT: C 41 LYS cc_start: 0.7850 (mttp) cc_final: 0.7483 (mttt) REVERT: C 202 LYS cc_start: 0.7387 (mttp) cc_final: 0.6967 (mmtt) REVERT: C 396 TYR cc_start: 0.6500 (m-80) cc_final: 0.6075 (m-80) REVERT: C 429 PHE cc_start: 0.6233 (t80) cc_final: 0.5518 (t80) REVERT: C 430 THR cc_start: 0.7531 (m) cc_final: 0.7224 (p) REVERT: C 751 ASN cc_start: 0.8355 (m-40) cc_final: 0.8102 (m110) REVERT: C 994 ASP cc_start: 0.7811 (m-30) cc_final: 0.7542 (m-30) outliers start: 42 outliers final: 32 residues processed: 215 average time/residue: 0.3079 time to fit residues: 105.4032 Evaluate side-chains 200 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 168 time to evaluate : 2.255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 207 HIS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 388 ASN Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 552 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 974 SER Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain C residue 45 SER Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 592 PHE Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 762 GLN Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 977 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 256 random chunks: chunk 238 optimal weight: 3.9990 chunk 27 optimal weight: 1.9990 chunk 141 optimal weight: 0.9990 chunk 180 optimal weight: 3.9990 chunk 140 optimal weight: 3.9990 chunk 208 optimal weight: 3.9990 chunk 138 optimal weight: 1.9990 chunk 246 optimal weight: 0.7980 chunk 154 optimal weight: 0.2980 chunk 150 optimal weight: 2.9990 chunk 113 optimal weight: 1.9990 overall best weight: 1.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 239 GLN ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 196 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8260 moved from start: 0.2711 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 21031 Z= 0.247 Angle : 0.566 9.592 28585 Z= 0.294 Chirality : 0.046 0.270 3437 Planarity : 0.004 0.049 3601 Dihedral : 5.341 58.140 3585 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 4.85 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.34 % Favored : 94.62 % Rotamer: Outliers : 2.22 % Allowed : 8.49 % Favored : 89.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.66 (0.17), residues: 2470 helix: 1.86 (0.22), residues: 615 sheet: 0.09 (0.21), residues: 581 loop : -1.97 (0.16), residues: 1274 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 886 HIS 0.007 0.001 HIS B1058 PHE 0.034 0.002 PHE C 32 TYR 0.045 0.002 TYR B 904 ARG 0.003 0.000 ARG A1014 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 230 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 180 time to evaluate : 2.337 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 41 LYS cc_start: 0.5868 (OUTLIER) cc_final: 0.4687 (mmmt) REVERT: A 357 ARG cc_start: 0.7162 (tpp80) cc_final: 0.6505 (ttt-90) REVERT: A 396 TYR cc_start: 0.7576 (m-10) cc_final: 0.7275 (m-80) REVERT: A 453 TYR cc_start: 0.5731 (p90) cc_final: 0.5328 (p90) REVERT: A 556 ASN cc_start: 0.7840 (t0) cc_final: 0.7487 (t0) REVERT: A 557 LYS cc_start: 0.6686 (mttp) cc_final: 0.6181 (mtpt) REVERT: A 614 ASP cc_start: 0.6014 (t0) cc_final: 0.5680 (t0) REVERT: A 900 MET cc_start: 0.8288 (mtt) cc_final: 0.7880 (mtt) REVERT: B 205 SER cc_start: 0.8589 (p) cc_final: 0.8148 (t) REVERT: C 41 LYS cc_start: 0.7881 (mttp) cc_final: 0.7543 (mttt) REVERT: C 106 PHE cc_start: 0.6760 (m-80) cc_final: 0.6365 (m-80) REVERT: C 202 LYS cc_start: 0.7402 (mttp) cc_final: 0.7023 (mmtt) REVERT: C 396 TYR cc_start: 0.6469 (m-80) cc_final: 0.6064 (m-80) REVERT: C 429 PHE cc_start: 0.6275 (t80) cc_final: 0.5635 (t80) REVERT: C 430 THR cc_start: 0.7572 (m) cc_final: 0.7287 (p) REVERT: C 751 ASN cc_start: 0.8354 (m-40) cc_final: 0.8107 (m110) REVERT: C 904 TYR cc_start: 0.7077 (m-80) cc_final: 0.6643 (m-80) outliers start: 50 outliers final: 38 residues processed: 221 average time/residue: 0.3023 time to fit residues: 107.8668 Evaluate side-chains 211 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 172 time to evaluate : 2.234 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LYS Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 207 HIS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 388 ASN Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 552 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 974 SER Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 622 VAL Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain C residue 45 SER Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 592 PHE Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 977 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 256 random chunks: chunk 152 optimal weight: 0.9990 chunk 98 optimal weight: 5.9990 chunk 147 optimal weight: 3.9990 chunk 74 optimal weight: 0.6980 chunk 48 optimal weight: 2.9990 chunk 47 optimal weight: 2.9990 chunk 156 optimal weight: 1.9990 chunk 168 optimal weight: 0.0770 chunk 121 optimal weight: 20.0000 chunk 22 optimal weight: 7.9990 chunk 193 optimal weight: 0.0980 overall best weight: 0.7742 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 354 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8238 moved from start: 0.2793 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 21031 Z= 0.179 Angle : 0.529 9.530 28585 Z= 0.274 Chirality : 0.045 0.264 3437 Planarity : 0.004 0.048 3601 Dihedral : 5.138 57.532 3585 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 4.56 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.33 % Favored : 95.63 % Rotamer: Outliers : 1.73 % Allowed : 9.37 % Favored : 88.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.47 (0.17), residues: 2470 helix: 2.05 (0.22), residues: 607 sheet: 0.18 (0.21), residues: 569 loop : -1.81 (0.16), residues: 1294 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 886 HIS 0.004 0.001 HIS B 207 PHE 0.033 0.001 PHE C 32 TYR 0.033 0.001 TYR B 904 ARG 0.008 0.000 ARG B1107 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 218 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 179 time to evaluate : 2.223 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 357 ARG cc_start: 0.7192 (tpp80) cc_final: 0.6532 (ttt-90) REVERT: A 396 TYR cc_start: 0.7530 (m-10) cc_final: 0.7241 (m-80) REVERT: A 453 TYR cc_start: 0.5696 (p90) cc_final: 0.5298 (p90) REVERT: A 556 ASN cc_start: 0.7718 (t0) cc_final: 0.7082 (m-40) REVERT: A 557 LYS cc_start: 0.6723 (mttp) cc_final: 0.6271 (mtpt) REVERT: A 614 ASP cc_start: 0.5947 (t0) cc_final: 0.5575 (t0) REVERT: A 900 MET cc_start: 0.8234 (mtt) cc_final: 0.7887 (mtt) REVERT: B 205 SER cc_start: 0.8587 (p) cc_final: 0.8127 (t) REVERT: C 41 LYS cc_start: 0.7859 (mttp) cc_final: 0.7471 (mttt) REVERT: C 202 LYS cc_start: 0.7333 (mttp) cc_final: 0.6932 (mmtt) REVERT: C 396 TYR cc_start: 0.6503 (m-80) cc_final: 0.6102 (m-80) REVERT: C 429 PHE cc_start: 0.6274 (t80) cc_final: 0.5646 (t80) REVERT: C 430 THR cc_start: 0.7449 (m) cc_final: 0.7155 (p) REVERT: C 751 ASN cc_start: 0.8344 (m-40) cc_final: 0.8100 (m110) REVERT: C 904 TYR cc_start: 0.7171 (m-80) cc_final: 0.6962 (m-80) outliers start: 39 outliers final: 35 residues processed: 211 average time/residue: 0.2959 time to fit residues: 99.9419 Evaluate side-chains 207 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 172 time to evaluate : 2.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 207 HIS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 388 ASN Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 552 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 974 SER Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 622 VAL Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain C residue 33 THR Chi-restraints excluded: chain C residue 45 SER Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 592 PHE Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 977 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 256 random chunks: chunk 224 optimal weight: 1.9990 chunk 236 optimal weight: 1.9990 chunk 215 optimal weight: 2.9990 chunk 229 optimal weight: 3.9990 chunk 138 optimal weight: 0.0270 chunk 100 optimal weight: 5.9990 chunk 180 optimal weight: 5.9990 chunk 70 optimal weight: 0.6980 chunk 207 optimal weight: 0.0980 chunk 217 optimal weight: 1.9990 chunk 150 optimal weight: 1.9990 overall best weight: 0.9642 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 354 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8250 moved from start: 0.2860 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.104 21031 Z= 0.209 Angle : 0.550 10.172 28585 Z= 0.286 Chirality : 0.045 0.269 3437 Planarity : 0.004 0.047 3601 Dihedral : 5.184 57.760 3585 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 4.78 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.02 % Favored : 94.94 % Rotamer: Outliers : 1.87 % Allowed : 9.64 % Favored : 88.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.17), residues: 2470 helix: 1.96 (0.22), residues: 610 sheet: 0.12 (0.21), residues: 587 loop : -1.84 (0.16), residues: 1273 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 886 HIS 0.005 0.001 HIS B1058 PHE 0.035 0.001 PHE C 32 TYR 0.036 0.001 TYR B 904 ARG 0.003 0.000 ARG B 190 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 219 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 177 time to evaluate : 2.233 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 41 LYS cc_start: 0.5732 (OUTLIER) cc_final: 0.4635 (mmmt) REVERT: A 396 TYR cc_start: 0.7533 (m-10) cc_final: 0.7243 (m-80) REVERT: A 453 TYR cc_start: 0.5724 (p90) cc_final: 0.5322 (p90) REVERT: A 556 ASN cc_start: 0.7716 (t0) cc_final: 0.7478 (t0) REVERT: A 557 LYS cc_start: 0.6738 (mttp) cc_final: 0.6282 (mtpt) REVERT: A 564 GLN cc_start: 0.6979 (mm110) cc_final: 0.6570 (mt0) REVERT: A 614 ASP cc_start: 0.6030 (t0) cc_final: 0.5679 (t0) REVERT: A 900 MET cc_start: 0.8270 (mtt) cc_final: 0.7876 (mtt) REVERT: B 205 SER cc_start: 0.8593 (p) cc_final: 0.8133 (t) REVERT: C 41 LYS cc_start: 0.7865 (mttp) cc_final: 0.7478 (mttt) REVERT: C 106 PHE cc_start: 0.6819 (m-80) cc_final: 0.6433 (m-80) REVERT: C 202 LYS cc_start: 0.7391 (mttp) cc_final: 0.7020 (mmtt) REVERT: C 396 TYR cc_start: 0.6485 (m-80) cc_final: 0.6088 (m-80) REVERT: C 430 THR cc_start: 0.7517 (m) cc_final: 0.7177 (p) REVERT: C 751 ASN cc_start: 0.8330 (m-40) cc_final: 0.8092 (m110) outliers start: 42 outliers final: 35 residues processed: 210 average time/residue: 0.2825 time to fit residues: 96.4277 Evaluate side-chains 205 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 169 time to evaluate : 2.254 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LYS Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 207 HIS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 388 ASN Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 552 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 974 SER Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 622 VAL Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain C residue 45 SER Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 592 PHE Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 977 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 256 random chunks: chunk 243 optimal weight: 2.9990 chunk 148 optimal weight: 3.9990 chunk 115 optimal weight: 3.9990 chunk 169 optimal weight: 10.0000 chunk 255 optimal weight: 1.9990 chunk 234 optimal weight: 0.5980 chunk 203 optimal weight: 0.3980 chunk 21 optimal weight: 2.9990 chunk 156 optimal weight: 0.0770 chunk 124 optimal weight: 3.9990 chunk 161 optimal weight: 2.9990 overall best weight: 1.2142 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 787 GLN B 196 ASN C 354 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8263 moved from start: 0.2928 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.090 21031 Z= 0.245 Angle : 0.572 9.791 28585 Z= 0.299 Chirality : 0.046 0.275 3437 Planarity : 0.004 0.057 3601 Dihedral : 5.355 58.163 3585 Min Nonbonded Distance : 2.174 Molprobity Statistics. All-atom Clashscore : 4.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.06 % Favored : 94.94 % Rotamer: Outliers : 1.78 % Allowed : 9.86 % Favored : 88.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.17), residues: 2470 helix: 1.79 (0.22), residues: 616 sheet: 0.16 (0.21), residues: 588 loop : -1.92 (0.16), residues: 1266 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 886 HIS 0.006 0.001 HIS B1058 PHE 0.033 0.002 PHE C 32 TYR 0.034 0.002 TYR B 904 ARG 0.003 0.000 ARG B 190 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4940 Ramachandran restraints generated. 2470 Oldfield, 0 Emsley, 2470 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 174 time to evaluate : 3.197 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 41 LYS cc_start: 0.5815 (OUTLIER) cc_final: 0.4672 (mmmt) REVERT: A 453 TYR cc_start: 0.5753 (p90) cc_final: 0.5378 (p90) REVERT: A 556 ASN cc_start: 0.7728 (t0) cc_final: 0.7429 (t0) REVERT: A 557 LYS cc_start: 0.6703 (mttp) cc_final: 0.6195 (mtpt) REVERT: A 614 ASP cc_start: 0.6107 (t0) cc_final: 0.5749 (t0) REVERT: A 900 MET cc_start: 0.8288 (mtt) cc_final: 0.7890 (mtt) REVERT: B 205 SER cc_start: 0.8561 (p) cc_final: 0.8108 (t) REVERT: B 988 GLU cc_start: 0.7799 (mp0) cc_final: 0.7576 (mp0) REVERT: C 41 LYS cc_start: 0.7892 (mttp) cc_final: 0.7490 (mttt) REVERT: C 106 PHE cc_start: 0.6829 (m-80) cc_final: 0.6452 (m-80) REVERT: C 202 LYS cc_start: 0.7491 (mttp) cc_final: 0.7021 (mmtt) REVERT: C 430 THR cc_start: 0.7490 (m) cc_final: 0.7175 (p) REVERT: C 751 ASN cc_start: 0.8324 (m-40) cc_final: 0.8085 (m110) outliers start: 40 outliers final: 35 residues processed: 206 average time/residue: 0.3041 time to fit residues: 102.4008 Evaluate side-chains 203 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 167 time to evaluate : 2.335 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LYS Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 207 HIS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 388 ASN Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 534 VAL Chi-restraints excluded: chain A residue 552 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 974 SER Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 622 VAL Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain C residue 45 SER Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 592 PHE Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 977 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 256 random chunks: chunk 216 optimal weight: 0.8980 chunk 62 optimal weight: 1.9990 chunk 187 optimal weight: 2.9990 chunk 29 optimal weight: 9.9990 chunk 56 optimal weight: 0.9990 chunk 203 optimal weight: 0.4980 chunk 85 optimal weight: 0.8980 chunk 208 optimal weight: 3.9990 chunk 25 optimal weight: 4.9990 chunk 37 optimal weight: 0.7980 chunk 178 optimal weight: 4.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 196 ASN B 644 GLN C 354 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3765 r_free = 0.3765 target = 0.146230 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.113660 restraints weight = 28977.174| |-----------------------------------------------------------------------------| r_work (start): 0.3324 rms_B_bonded: 3.17 r_work: 0.2966 rms_B_bonded: 3.77 restraints_weight: 0.5000 r_work (final): 0.2966 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8483 moved from start: 0.2968 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 21031 Z= 0.186 Angle : 0.538 9.509 28585 Z= 0.280 Chirality : 0.045 0.267 3437 Planarity : 0.004 0.047 3601 Dihedral : 5.155 57.440 3585 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 4.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 1.51 % Allowed : 10.13 % Favored : 88.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.49 (0.17), residues: 2470 helix: 2.04 (0.22), residues: 600 sheet: 0.24 (0.21), residues: 575 loop : -1.85 (0.16), residues: 1295 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 886 HIS 0.004 0.001 HIS B 207 PHE 0.033 0.001 PHE C 32 TYR 0.023 0.001 TYR B 904 ARG 0.005 0.000 ARG B 273 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4041.33 seconds wall clock time: 74 minutes 36.34 seconds (4476.34 seconds total)