Starting phenix.real_space_refine on Sun Aug 24 14:11:58 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9bf6_44491/08_2025/9bf6_44491.cif Found real_map, /net/cci-nas-00/data/ceres_data/9bf6_44491/08_2025/9bf6_44491.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9bf6_44491/08_2025/9bf6_44491.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9bf6_44491/08_2025/9bf6_44491.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9bf6_44491/08_2025/9bf6_44491.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9bf6_44491/08_2025/9bf6_44491.map" } resolution = 4.5 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.009 sd= 0.056 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: 5 Type Number sf(0) Gaussians P 1 5.49 5 S 120 5.16 5 C 12732 2.51 5 N 3318 2.21 5 O 4159 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 13 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 20330 Number of models: 1 Model: "" Number of chains: 39 Chain: "A" Number of atoms: 973 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 973 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 1, 'TRANS': 119} Chain breaks: 1 Chain: "C" Number of atoms: 3390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3390 Classifications: {'peptide': 431} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 407} Chain breaks: 6 Chain: "D" Number of atoms: 1047 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1047 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 5, 'TRANS': 126} Chain: "E" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 805 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 7, 'TRANS': 97} Chain: "B" Number of atoms: 973 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 973 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 1, 'TRANS': 119} Chain breaks: 1 Chain: "F" Number of atoms: 3390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3390 Classifications: {'peptide': 431} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 407} Chain breaks: 6 Chain: "G" Number of atoms: 1047 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1047 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 5, 'TRANS': 126} Chain: "H" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 805 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 7, 'TRANS': 97} Chain: "I" Number of atoms: 973 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 973 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 1, 'TRANS': 119} Chain breaks: 1 Chain: "J" Number of atoms: 3390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3390 Classifications: {'peptide': 431} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 407} Chain breaks: 6 Chain: "K" Number of atoms: 1047 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1047 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 5, 'TRANS': 126} Chain: "L" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 805 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 7, 'TRANS': 97} Chain: "M" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "N" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} 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: "O" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "P" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} 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: "Q" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "R" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} 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: "S" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "T" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "U" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} 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: "V" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "W" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} 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: "X" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "Y" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} 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: "Z" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "a" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "b" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} 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: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "d" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "e" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "f" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} 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: "g" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "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: "C" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "B" 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: "F" Number of atoms: 159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 159 Unusual residues: {'NAG': 11, 'PO4': 1} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "I" 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: "J" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Time building chain proxies: 4.78, per 1000 atoms: 0.24 Number of scatterers: 20330 At special positions: 0 Unit cell: (155.629, 154.555, 150.262, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 120 16.00 P 1 15.00 O 4159 8.00 N 3318 7.00 C 12732 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=39, symmetry=0 Simple disulfide: pdb=" SG CYS A 598 " - pdb=" SG CYS A 604 " distance=2.03 Simple disulfide: pdb=" SG CYS C 54 " - pdb=" SG CYS C 74 " distance=2.05 Simple disulfide: pdb=" SG CYS C 113 " - pdb=" SG CYS C 432A" distance=2.03 Simple disulfide: pdb=" SG CYS C 119 " - pdb=" SG CYS C 205 " distance=2.03 Simple disulfide: pdb=" SG CYS C 126 " - pdb=" SG CYS C 196 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 157 " distance=2.03 Simple disulfide: pdb=" SG CYS C 218 " - pdb=" SG CYS C 247 " distance=2.04 Simple disulfide: pdb=" SG CYS C 228 " - pdb=" SG CYS C 239 " distance=2.04 Simple disulfide: pdb=" SG CYS C 296 " - pdb=" SG CYS C 331 " distance=2.03 Simple disulfide: pdb=" SG CYS C 378 " - pdb=" SG CYS C 445 " distance=2.03 Simple disulfide: pdb=" SG CYS C 385 " - pdb=" SG CYS C 418 " distance=2.03 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 92 " distance=2.03 Simple disulfide: pdb=" SG CYS E 23 " - pdb=" SG CYS E 88 " distance=2.03 Simple disulfide: pdb=" SG CYS B 598 " - pdb=" SG CYS B 604 " distance=2.03 Simple disulfide: pdb=" SG CYS F 54 " - pdb=" SG CYS F 74 " distance=2.03 Simple disulfide: pdb=" SG CYS F 113 " - pdb=" SG CYS F 432A" distance=2.03 Simple disulfide: pdb=" SG CYS F 119 " - pdb=" SG CYS F 205 " distance=2.03 Simple disulfide: pdb=" SG CYS F 126 " - pdb=" SG CYS F 196 " distance=2.04 Simple disulfide: pdb=" SG CYS F 131 " - pdb=" SG CYS F 157 " distance=2.04 Simple disulfide: pdb=" SG CYS F 218 " - pdb=" SG CYS F 247 " distance=2.03 Simple disulfide: pdb=" SG CYS F 228 " - pdb=" SG CYS F 239 " distance=2.04 Simple disulfide: pdb=" SG CYS F 296 " - pdb=" SG CYS F 331 " distance=2.03 Simple disulfide: pdb=" SG CYS F 378 " - pdb=" SG CYS F 445 " distance=2.03 Simple disulfide: pdb=" SG CYS F 385 " - pdb=" SG CYS F 418 " distance=2.03 Simple disulfide: pdb=" SG CYS G 22 " - pdb=" SG CYS G 92 " distance=2.03 Simple disulfide: pdb=" SG CYS H 23 " - pdb=" SG CYS H 88 " distance=2.03 Simple disulfide: pdb=" SG CYS I 598 " - pdb=" SG CYS I 604 " distance=2.04 Simple disulfide: pdb=" SG CYS J 54 " - pdb=" SG CYS J 74 " distance=2.03 Simple disulfide: pdb=" SG CYS J 113 " - pdb=" SG CYS J 432A" distance=2.04 Simple disulfide: pdb=" SG CYS J 119 " - pdb=" SG CYS J 205 " distance=2.03 Simple disulfide: pdb=" SG CYS J 126 " - pdb=" SG CYS J 196 " distance=2.04 Simple disulfide: pdb=" SG CYS J 131 " - pdb=" SG CYS J 157 " distance=2.03 Simple disulfide: pdb=" SG CYS J 218 " - pdb=" SG CYS J 247 " distance=2.03 Simple disulfide: pdb=" SG CYS J 228 " - pdb=" SG CYS J 239 " distance=2.05 Simple disulfide: pdb=" SG CYS J 296 " - pdb=" SG CYS J 331 " distance=2.03 Simple disulfide: pdb=" SG CYS J 378 " - pdb=" SG CYS J 445 " distance=2.03 Simple disulfide: pdb=" SG CYS J 385 " - pdb=" SG CYS J 418 " distance=2.03 Simple disulfide: pdb=" SG CYS K 22 " - pdb=" SG CYS K 92 " distance=2.03 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied ALPHA1-2 " MAN N 4 " - " MAN N 5 " " MAN P 4 " - " MAN P 5 " " MAN U 4 " - " MAN U 5 " " MAN W 4 " - " MAN W 5 " " MAN b 4 " - " MAN b 5 " " MAN d 4 " - " MAN d 5 " ALPHA1-3 " BMA N 3 " - " MAN N 4 " " BMA P 3 " - " MAN P 4 " " BMA R 3 " - " MAN R 4 " " BMA U 3 " - " MAN U 4 " " BMA W 3 " - " MAN W 4 " " BMA Y 3 " - " MAN Y 4 " " BMA b 3 " - " MAN b 4 " " BMA d 3 " - " MAN d 4 " " BMA f 3 " - " MAN f 4 " ALPHA1-6 " BMA N 3 " - " MAN N 6 " " BMA P 3 " - " MAN P 6 " " BMA U 3 " - " MAN U 6 " " BMA W 3 " - " MAN W 6 " " BMA b 3 " - " MAN b 6 " " BMA d 3 " - " MAN d 6 " BETA1-4 " NAG M 1 " - " NAG M 2 " " NAG M 2 " - " BMA M 3 " " NAG N 1 " - " NAG N 2 " " NAG N 2 " - " BMA N 3 " " NAG O 1 " - " NAG O 2 " " NAG O 2 " - " BMA O 3 " " NAG P 1 " - " NAG P 2 " " NAG P 2 " - " BMA P 3 " " NAG Q 1 " - " NAG Q 2 " " NAG Q 2 " - " BMA Q 3 " " NAG R 1 " - " NAG R 2 " " NAG R 2 " - " BMA R 3 " " NAG S 1 " - " NAG S 2 " " NAG S 2 " - " BMA S 3 " " NAG T 1 " - " NAG T 2 " " NAG T 2 " - " BMA T 3 " " NAG U 1 " - " NAG U 2 " " NAG U 2 " - " BMA U 3 " " NAG V 1 " - " NAG V 2 " " NAG V 2 " - " BMA V 3 " " NAG W 1 " - " NAG W 2 " " NAG W 2 " - " BMA W 3 " " NAG X 1 " - " NAG X 2 " " NAG X 2 " - " BMA X 3 " " NAG Y 1 " - " NAG Y 2 " " NAG Y 2 " - " BMA Y 3 " " NAG Z 1 " - " NAG Z 2 " " NAG Z 2 " - " BMA Z 3 " " NAG a 1 " - " NAG a 2 " " NAG a 2 " - " BMA a 3 " " NAG b 1 " - " NAG b 2 " " NAG b 2 " - " BMA b 3 " " NAG c 1 " - " NAG c 2 " " NAG c 2 " - " BMA c 3 " " NAG d 1 " - " NAG d 2 " " NAG d 2 " - " BMA d 3 " " NAG e 1 " - " NAG e 2 " " NAG e 2 " - " BMA e 3 " " NAG f 1 " - " NAG f 2 " " NAG f 2 " - " BMA f 3 " " NAG g 1 " - " NAG g 2 " " NAG g 2 " - " BMA g 3 " NAG-ASN " NAG A 701 " - " ASN A 637 " " NAG A 702 " - " ASN A 611 " " NAG A 703 " - " ASN A 625 " " NAG A 704 " - " ASN A 616 " " NAG B 701 " - " ASN B 637 " " NAG B 702 " - " ASN B 611 " " NAG B 703 " - " ASN B 625 " " NAG B 704 " - " ASN B 616 " " NAG C 601 " - " ASN C 88 " " NAG C 602 " - " ASN C 276 " " NAG C 603 " - " ASN C 295 " " NAG C 604 " - " ASN C 301 " " NAG C 605 " - " ASN C 362 " " NAG C 606 " - " ASN C 386 " " NAG C 607 " - " ASN C 448 " " NAG C 608 " - " ASN C 133 " " NAG C 609 " - " ASN C 413 " " NAG C 610 " - " ASN C 392 " " NAG C 611 " - " ASN C 230 " " NAG F 601 " - " ASN F 88 " " NAG F 602 " - " ASN F 276 " " NAG F 603 " - " ASN F 295 " " NAG F 604 " - " ASN F 301 " " NAG F 605 " - " ASN F 362 " " NAG F 606 " - " ASN F 386 " " NAG F 607 " - " ASN F 448 " " NAG F 608 " - " ASN F 133 " " NAG F 609 " - " ASN F 413 " " NAG F 610 " - " ASN F 392 " " NAG F 611 " - " ASN F 230 " " NAG I 701 " - " ASN I 637 " " NAG I 702 " - " ASN I 611 " " NAG I 703 " - " ASN I 625 " " NAG I 704 " - " ASN I 616 " " NAG J 601 " - " ASN J 88 " " NAG J 602 " - " ASN J 276 " " NAG J 603 " - " ASN J 295 " " NAG J 604 " - " ASN J 301 " " NAG J 605 " - " ASN J 362 " " NAG J 606 " - " ASN J 386 " " NAG J 607 " - " ASN J 448 " " NAG J 608 " - " ASN J 133 " " NAG J 609 " - " ASN J 413 " " NAG J 610 " - " ASN J 392 " " NAG J 611 " - " ASN J 230 " " NAG M 1 " - " ASN C 241 " " NAG N 1 " - " ASN C 262 " " NAG O 1 " - " ASN C 49 " " NAG P 1 " - " ASN C 332 " " NAG Q 1 " - " ASN C 160 " " NAG R 1 " - " ASN C 156 " " NAG S 1 " - " ASN C 197 " " NAG T 1 " - " ASN F 241 " " NAG U 1 " - " ASN F 262 " " NAG V 1 " - " ASN F 49 " " NAG W 1 " - " ASN F 332 " " NAG X 1 " - " ASN F 160 " " NAG Y 1 " - " ASN F 156 " " NAG Z 1 " - " ASN F 197 " " NAG a 1 " - " ASN J 241 " " NAG b 1 " - " ASN J 262 " " NAG c 1 " - " ASN J 49 " " NAG d 1 " - " ASN J 332 " " NAG e 1 " - " ASN J 160 " " NAG f 1 " - " ASN J 156 " " NAG g 1 " - " ASN J 197 " Time building additional restraints: 1.99 Conformation dependent library (CDL) restraints added in 812.6 milliseconds Enol-peptide restraints added in 953.7 nanoseconds 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4380 Finding SS restraints... Secondary structure from input PDB file: 25 helices and 42 sheets defined 15.0% alpha, 17.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.72 Creating SS restraints... Processing helix chain 'A' and resid 535 through 543 removed outlier: 4.662A pdb=" N VAL A 539 " --> pdb=" O LEU A 535 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU A 543 " --> pdb=" O VAL A 539 " (cutoff:3.500A) Processing helix chain 'A' and resid 570 through 596 removed outlier: 3.691A pdb=" N VAL A 580 " --> pdb=" O LEU A 576 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N LEU A 581 " --> pdb=" O GLN A 577 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALA A 582 " --> pdb=" O ALA A 578 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LEU A 592 " --> pdb=" O LYS A 588 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU A 593 " --> pdb=" O ASP A 589 " (cutoff:3.500A) Processing helix chain 'A' and resid 627 through 637 removed outlier: 3.895A pdb=" N ILE A 635 " --> pdb=" O TRP A 631 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ASN A 637 " --> pdb=" O ARG A 633 " (cutoff:3.500A) Processing helix chain 'A' and resid 639 through 661 removed outlier: 4.228A pdb=" N TYR A 643 " --> pdb=" O THR A 639 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N THR A 644 " --> pdb=" O GLY A 640 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLN A 652 " --> pdb=" O GLU A 648 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N GLN A 653 " --> pdb=" O SER A 649 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU A 654 " --> pdb=" O GLN A 650 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LEU A 658 " --> pdb=" O GLU A 654 " (cutoff:3.500A) Processing helix chain 'C' and resid 99 through 115 Processing helix chain 'C' and resid 336 through 353 removed outlier: 3.524A pdb=" N GLN C 344 " --> pdb=" O ASN C 340 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU C 351 " --> pdb=" O ASP C 347 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLN C 352 " --> pdb=" O LYS C 348 " (cutoff:3.500A) Processing helix chain 'C' and resid 368 through 373 removed outlier: 3.666A pdb=" N MET C 373 " --> pdb=" O PRO C 369 " (cutoff:3.500A) Processing helix chain 'E' and resid 79 through 83 removed outlier: 3.844A pdb=" N GLU E 83 " --> pdb=" O ALA E 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 535 through 543 removed outlier: 4.710A pdb=" N VAL B 539 " --> pdb=" O LEU B 535 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU B 543 " --> pdb=" O VAL B 539 " (cutoff:3.500A) Processing helix chain 'B' and resid 570 through 596 removed outlier: 3.539A pdb=" N LYS B 574 " --> pdb=" O VAL B 570 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL B 580 " --> pdb=" O LEU B 576 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N LEU B 581 " --> pdb=" O GLN B 577 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA B 582 " --> pdb=" O ALA B 578 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP B 589 " --> pdb=" O ARG B 585 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU B 592 " --> pdb=" O LYS B 588 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU B 593 " --> pdb=" O ASP B 589 " (cutoff:3.500A) Processing helix chain 'B' and resid 627 through 637 removed outlier: 3.922A pdb=" N ILE B 635 " --> pdb=" O TRP B 631 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N ASN B 637 " --> pdb=" O ARG B 633 " (cutoff:3.500A) Processing helix chain 'B' and resid 639 through 661 removed outlier: 4.280A pdb=" N TYR B 643 " --> pdb=" O THR B 639 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N THR B 644 " --> pdb=" O GLY B 640 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLU B 647 " --> pdb=" O TYR B 643 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLN B 652 " --> pdb=" O GLU B 648 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLN B 653 " --> pdb=" O SER B 649 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLU B 654 " --> pdb=" O GLN B 650 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS B 655 " --> pdb=" O ASN B 651 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LEU B 658 " --> pdb=" O GLU B 654 " (cutoff:3.500A) Processing helix chain 'F' and resid 99 through 115 Processing helix chain 'F' and resid 336 through 353 removed outlier: 4.355A pdb=" N GLU F 351 " --> pdb=" O ASP F 347 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLN F 352 " --> pdb=" O LYS F 348 " (cutoff:3.500A) Processing helix chain 'F' and resid 368 through 373 removed outlier: 3.655A pdb=" N MET F 373 " --> pdb=" O PRO F 369 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 83 removed outlier: 3.818A pdb=" N GLU H 83 " --> pdb=" O ALA H 80 " (cutoff:3.500A) Processing helix chain 'I' and resid 533 through 535 No H-bonds generated for 'chain 'I' and resid 533 through 535' Processing helix chain 'I' and resid 536 through 543 removed outlier: 3.515A pdb=" N LEU I 543 " --> pdb=" O VAL I 539 " (cutoff:3.500A) Processing helix chain 'I' and resid 570 through 596 removed outlier: 3.613A pdb=" N VAL I 580 " --> pdb=" O LEU I 576 " (cutoff:3.500A) removed outlier: 5.845A pdb=" N LEU I 581 " --> pdb=" O GLN I 577 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ALA I 582 " --> pdb=" O ALA I 578 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU I 592 " --> pdb=" O LYS I 588 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LEU I 593 " --> pdb=" O ASP I 589 " (cutoff:3.500A) Processing helix chain 'I' and resid 627 through 661 removed outlier: 3.723A pdb=" N ILE I 635 " --> pdb=" O TRP I 631 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N ASN I 637 " --> pdb=" O ARG I 633 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N TYR I 638 " --> pdb=" O GLU I 634 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY I 640 " --> pdb=" O ASP I 636 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N PHE I 641 " --> pdb=" O ASN I 637 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N ILE I 642 " --> pdb=" O TYR I 638 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N TYR I 643 " --> pdb=" O THR I 639 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR I 644 " --> pdb=" O GLY I 640 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU I 647 " --> pdb=" O TYR I 643 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLN I 652 " --> pdb=" O GLU I 648 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLN I 653 " --> pdb=" O SER I 649 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU I 658 " --> pdb=" O GLU I 654 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU I 659 " --> pdb=" O LYS I 655 " (cutoff:3.500A) Processing helix chain 'J' and resid 99 through 115 Processing helix chain 'J' and resid 336 through 353 removed outlier: 3.672A pdb=" N GLN J 344 " --> pdb=" O ASN J 340 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLU J 351 " --> pdb=" O ASP J 347 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLN J 352 " --> pdb=" O LYS J 348 " (cutoff:3.500A) Processing helix chain 'J' and resid 368 through 373 removed outlier: 3.644A pdb=" N MET J 373 " --> pdb=" O PRO J 369 " (cutoff:3.500A) Processing helix chain 'K' and resid 83 through 87 removed outlier: 3.640A pdb=" N ASP K 86 " --> pdb=" O THR K 83 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N SER K 87 " --> pdb=" O ALA K 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 83 through 87' Processing helix chain 'L' and resid 79 through 83 removed outlier: 3.764A pdb=" N GLU L 83 " --> pdb=" O ALA L 80 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 604 through 605 removed outlier: 3.754A pdb=" N VAL C 38 " --> pdb=" O CYS A 604 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 84 through 85 removed outlier: 4.209A pdb=" N ILE C 225 " --> pdb=" O VAL C 245 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS C 487 " --> pdb=" O LEU C 226 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 91 through 92 Processing sheet with id=AA4, first strand: chain 'C' and resid 129 through 130 removed outlier: 3.562A pdb=" N LEU C 129 " --> pdb=" O TYR C 191 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N TYR C 191 " --> pdb=" O LEU C 129 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 157 through 158 Processing sheet with id=AA6, first strand: chain 'C' and resid 201 through 203 removed outlier: 3.610A pdb=" N TYR C 435 " --> pdb=" O THR C 202 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 271 through 272 removed outlier: 3.757A pdb=" N ILE C 271 " --> pdb=" O GLN C 287 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 374 through 375 removed outlier: 3.570A pdb=" N ILE C 414 " --> pdb=" O ILE C 333 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ILE C 333 " --> pdb=" O ILE C 414 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 302 through 306 removed outlier: 6.478A pdb=" N THR C 303 " --> pdb=" O GLY C 321 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 360 through 361 removed outlier: 6.290A pdb=" N ILE C 360 " --> pdb=" O PHE C 468 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 11 through 12 removed outlier: 3.680A pdb=" N THR D 105 " --> pdb=" O TYR D 90 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N TYR D 90 " --> pdb=" O THR D 105 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL D 107 " --> pdb=" O ALA D 88 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N TYR D 33 " --> pdb=" O THR D 95 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N TRP D 34 " --> pdb=" O TYR D 50 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N TYR D 50 " --> pdb=" O TRP D 34 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N TRP D 36 " --> pdb=" O ILE D 48 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 18 through 22 Processing sheet with id=AB4, first strand: chain 'E' and resid 9 through 13 removed outlier: 3.706A pdb=" N VAL E 13 " --> pdb=" O ILE E 105 " (cutoff:3.500A) removed outlier: 8.136A pdb=" N TRP E 35 " --> pdb=" O LEU E 46 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N LEU E 46 " --> pdb=" O TRP E 35 " (cutoff:3.500A) removed outlier: 7.191A pdb=" N GLN E 37 " --> pdb=" O PRO E 44 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ARG E 39 " --> pdb=" O GLN E 42 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 18 through 22 removed outlier: 4.204A pdb=" N THR E 74 " --> pdb=" O SER E 63 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N SER E 63 " --> pdb=" O THR E 74 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 37 through 40 Processing sheet with id=AB7, first strand: chain 'F' and resid 45 through 46 removed outlier: 4.241A pdb=" N ILE F 225 " --> pdb=" O VAL F 245 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 91 through 92 Processing sheet with id=AB9, first strand: chain 'F' and resid 129 through 130 removed outlier: 4.133A pdb=" N TYR F 191 " --> pdb=" O LEU F 129 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'F' and resid 157 through 158 Processing sheet with id=AC2, first strand: chain 'F' and resid 201 through 203 removed outlier: 3.597A pdb=" N TYR F 435 " --> pdb=" O THR F 202 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 271 through 272 removed outlier: 3.663A pdb=" N ILE F 271 " --> pdb=" O GLN F 287 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F' and resid 374 through 375 Processing sheet with id=AC5, first strand: chain 'F' and resid 302 through 306 removed outlier: 6.487A pdb=" N THR F 303 " --> pdb=" O GLY F 321 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA F 319 " --> pdb=" O ARG F 305 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'F' and resid 360 through 361 removed outlier: 6.393A pdb=" N ILE F 360 " --> pdb=" O PHE F 468 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'G' and resid 11 through 12 removed outlier: 3.704A pdb=" N THR G 105 " --> pdb=" O TYR G 90 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N TYR G 90 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VAL G 107 " --> pdb=" O ALA G 88 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N TYR G 33 " --> pdb=" O THR G 95 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N TRP G 34 " --> pdb=" O TYR G 50 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N TYR G 50 " --> pdb=" O TRP G 34 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N TRP G 36 " --> pdb=" O ILE G 48 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'G' and resid 18 through 22 Processing sheet with id=AC9, first strand: chain 'H' and resid 9 through 13 removed outlier: 3.674A pdb=" N VAL H 13 " --> pdb=" O ILE H 105 " (cutoff:3.500A) removed outlier: 8.127A pdb=" N TRP H 35 " --> pdb=" O LEU H 46 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N LEU H 46 " --> pdb=" O TRP H 35 " (cutoff:3.500A) removed outlier: 7.191A pdb=" N GLN H 37 " --> pdb=" O PRO H 44 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ARG H 39 " --> pdb=" O GLN H 42 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'H' and resid 19 through 22 removed outlier: 4.194A pdb=" N THR H 74 " --> pdb=" O SER H 63 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N SER H 63 " --> pdb=" O THR H 74 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'J' and resid 37 through 40 Processing sheet with id=AD3, first strand: chain 'J' and resid 45 through 46 Processing sheet with id=AD4, first strand: chain 'J' and resid 91 through 92 Processing sheet with id=AD5, first strand: chain 'J' and resid 129 through 130 removed outlier: 4.148A pdb=" N TYR J 191 " --> pdb=" O LEU J 129 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'J' and resid 157 through 158 Processing sheet with id=AD7, first strand: chain 'J' and resid 201 through 203 removed outlier: 3.684A pdb=" N TYR J 435 " --> pdb=" O THR J 202 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'J' and resid 271 through 272 removed outlier: 3.723A pdb=" N ILE J 271 " --> pdb=" O GLN J 287 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'J' and resid 374 through 375 removed outlier: 3.573A pdb=" N ILE J 414 " --> pdb=" O ILE J 333 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE J 333 " --> pdb=" O ILE J 414 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'J' and resid 302 through 306 removed outlier: 6.356A pdb=" N THR J 303 " --> pdb=" O GLY J 321 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ALA J 319 " --> pdb=" O ARG J 305 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 360 through 361 removed outlier: 6.464A pdb=" N ILE J 360 " --> pdb=" O PHE J 468 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'K' and resid 11 through 12 removed outlier: 3.771A pdb=" N THR K 105 " --> pdb=" O TYR K 90 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N TYR K 90 " --> pdb=" O THR K 105 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N VAL K 107 " --> pdb=" O ALA K 88 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA K 88 " --> pdb=" O VAL K 107 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N TYR K 33 " --> pdb=" O THR K 95 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N TRP K 34 " --> pdb=" O TYR K 50 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N TYR K 50 " --> pdb=" O TRP K 34 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N TRP K 36 " --> pdb=" O ILE K 48 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'K' and resid 18 through 22 Processing sheet with id=AE5, first strand: chain 'L' and resid 9 through 13 removed outlier: 6.546A pdb=" N VAL L 11 " --> pdb=" O ILE L 105 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU L 104 " --> pdb=" O ALA L 84 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA L 84 " --> pdb=" O LEU L 104 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N TRP L 35 " --> pdb=" O LEU L 46 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N LEU L 46 " --> pdb=" O TRP L 35 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N GLN L 37 " --> pdb=" O PRO L 44 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG L 39 " --> pdb=" O GLN L 42 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'L' and resid 19 through 22 removed outlier: 4.190A pdb=" N THR L 74 " --> pdb=" O SER L 63 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N SER L 63 " --> pdb=" O THR L 74 " (cutoff:3.500A) 437 hydrogen bonds defined for protein. 1140 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: 3.53 Time building geometry restraints manager: 2.61 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: 6142 1.34 - 1.47: 5448 1.47 - 1.59: 8988 1.59 - 1.71: 0 1.71 - 1.84: 162 Bond restraints: 20740 Sorted by residual: bond pdb=" O3 PO4 F 612 " pdb=" P PO4 F 612 " ideal model delta sigma weight residual 1.569 1.521 0.048 2.00e-02 2.50e+03 5.73e+00 bond pdb=" O4 PO4 F 612 " pdb=" P PO4 F 612 " ideal model delta sigma weight residual 1.568 1.522 0.046 2.00e-02 2.50e+03 5.31e+00 bond pdb=" O2 PO4 F 612 " pdb=" P PO4 F 612 " ideal model delta sigma weight residual 1.567 1.523 0.044 2.00e-02 2.50e+03 4.95e+00 bond pdb=" O1 PO4 F 612 " pdb=" P PO4 F 612 " ideal model delta sigma weight residual 1.565 1.522 0.043 2.00e-02 2.50e+03 4.59e+00 bond pdb=" N GLN G 1 " pdb=" CA GLN G 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.05e+00 ... (remaining 20735 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.76: 27358 1.76 - 3.51: 679 3.51 - 5.27: 132 5.27 - 7.02: 15 7.02 - 8.78: 4 Bond angle restraints: 28188 Sorted by residual: angle pdb=" N THR J 162 " pdb=" CA THR J 162 " pdb=" C THR J 162 " ideal model delta sigma weight residual 110.24 119.02 -8.78 1.41e+00 5.03e-01 3.88e+01 angle pdb=" C THR C 163 " pdb=" CA THR C 163 " pdb=" CB THR C 163 " ideal model delta sigma weight residual 110.06 102.93 7.13 1.44e+00 4.82e-01 2.46e+01 angle pdb=" N THR C 163 " pdb=" CA THR C 163 " pdb=" C THR C 163 " ideal model delta sigma weight residual 113.28 120.94 -7.66 1.57e+00 4.06e-01 2.38e+01 angle pdb=" N ASP C 167 " pdb=" CA ASP C 167 " pdb=" C ASP C 167 " ideal model delta sigma weight residual 108.38 113.83 -5.45 1.35e+00 5.49e-01 1.63e+01 angle pdb=" N THR C 163 " pdb=" CA THR C 163 " pdb=" CB THR C 163 " ideal model delta sigma weight residual 114.17 109.79 4.38 1.14e+00 7.69e-01 1.48e+01 ... (remaining 28183 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.88: 12708 17.88 - 35.75: 1015 35.75 - 53.63: 232 53.63 - 71.50: 33 71.50 - 89.38: 16 Dihedral angle restraints: 14004 sinusoidal: 7206 harmonic: 6798 Sorted by residual: dihedral pdb=" CB CYS J 228 " pdb=" SG CYS J 228 " pdb=" SG CYS J 239 " pdb=" CB CYS J 239 " ideal model delta sinusoidal sigma weight residual 93.00 4.49 88.51 1 1.00e+01 1.00e-02 9.35e+01 dihedral pdb=" CB CYS J 113 " pdb=" SG CYS J 113 " pdb=" SG CYS J 432A" pdb=" CB CYS J 432A" ideal model delta sinusoidal sigma weight residual 93.00 179.31 -86.31 1 1.00e+01 1.00e-02 8.98e+01 dihedral pdb=" CB CYS C 113 " pdb=" SG CYS C 113 " pdb=" SG CYS C 432A" pdb=" CB CYS C 432A" ideal model delta sinusoidal sigma weight residual 93.00 170.79 -77.79 1 1.00e+01 1.00e-02 7.57e+01 ... (remaining 14001 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.089: 3272 0.089 - 0.177: 274 0.177 - 0.266: 5 0.266 - 0.354: 0 0.354 - 0.443: 7 Chirality restraints: 3558 Sorted by residual: chirality pdb=" CA THR C 162 " pdb=" N THR C 162 " pdb=" C THR C 162 " pdb=" CB THR C 162 " both_signs ideal model delta sigma weight residual False 2.53 2.08 0.44 2.00e-01 2.50e+01 4.91e+00 chirality pdb=" CA THR J 162 " pdb=" N THR J 162 " pdb=" C THR J 162 " pdb=" CB THR J 162 " both_signs ideal model delta sigma weight residual False 2.53 2.10 0.43 2.00e-01 2.50e+01 4.64e+00 chirality pdb=" C1 NAG A 701 " pdb=" ND2 ASN A 637 " pdb=" C2 NAG A 701 " pdb=" O5 NAG A 701 " both_signs ideal model delta sigma weight residual False -2.40 -2.00 -0.40 2.00e-01 2.50e+01 3.98e+00 ... (remaining 3555 not shown) Planarity restraints: 3450 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG E 94 " 0.321 9.50e-02 1.11e+02 1.44e-01 1.28e+01 pdb=" NE ARG E 94 " -0.020 2.00e-02 2.50e+03 pdb=" CZ ARG E 94 " -0.000 2.00e-02 2.50e+03 pdb=" NH1 ARG E 94 " -0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG E 94 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LYS J 117 " 0.043 5.00e-02 4.00e+02 6.49e-02 6.74e+00 pdb=" N PRO J 118 " -0.112 5.00e-02 4.00e+02 pdb=" CA PRO J 118 " 0.033 5.00e-02 4.00e+02 pdb=" CD PRO J 118 " 0.037 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS F 117 " -0.040 5.00e-02 4.00e+02 6.08e-02 5.92e+00 pdb=" N PRO F 118 " 0.105 5.00e-02 4.00e+02 pdb=" CA PRO F 118 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO F 118 " -0.034 5.00e-02 4.00e+02 ... (remaining 3447 not shown) Histogram of nonbonded interaction distances: 2.02 - 2.60: 223 2.60 - 3.17: 17456 3.17 - 3.75: 28706 3.75 - 4.32: 38090 4.32 - 4.90: 62688 Nonbonded interactions: 147163 Sorted by model distance: nonbonded pdb=" OG1 THR A 538 " pdb=" OE1 GLU B 647 " model vdw 2.022 3.040 nonbonded pdb=" OG SER J 334 " pdb=" OE1 GLU J 336 " model vdw 2.087 3.040 nonbonded pdb=" OG SER J 256 " pdb=" O LEU J 259 " model vdw 2.169 3.040 nonbonded pdb=" NH2 ARG A 585 " pdb=" O ILE C 491 " model vdw 2.171 3.120 nonbonded pdb=" OG SER K 70 " pdb=" OG SER K 79 " model vdw 2.171 3.040 ... (remaining 147158 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'I' } ncs_group { reference = chain 'C' selection = (chain 'F' and resid 32 through 611) selection = chain 'J' } ncs_group { reference = chain 'D' selection = chain 'G' selection = chain 'K' } ncs_group { reference = chain 'E' selection = chain 'H' selection = chain 'L' } ncs_group { reference = chain 'M' selection = chain 'O' selection = chain 'Q' selection = chain 'S' selection = chain 'T' selection = chain 'V' selection = chain 'X' selection = chain 'Z' selection = chain 'a' selection = chain 'c' selection = chain 'e' selection = chain 'g' } ncs_group { reference = chain 'N' selection = chain 'P' selection = chain 'U' selection = chain 'W' selection = chain 'b' selection = chain 'd' } ncs_group { reference = chain 'R' selection = chain 'Y' selection = chain 'f' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.710 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.320 Check model and map are aligned: 0.060 Set scattering table: 0.060 Process input model: 19.000 Find NCS groups from input model: 0.490 Set up NCS constraints: 0.070 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:1.140 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.860 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7938 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 : 0.003 0.060 20908 Z= 0.146 Angle : 0.714 8.779 28653 Z= 0.350 Chirality : 0.047 0.443 3558 Planarity : 0.005 0.144 3384 Dihedral : 12.768 89.376 9507 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 3.82 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.43 % Favored : 91.40 % Rotamer: Outliers : 0.10 % Allowed : 0.24 % Favored : 99.66 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.57 (0.17), residues: 2301 helix: -0.64 (0.29), residues: 315 sheet: 0.00 (0.23), residues: 543 loop : -1.62 (0.16), residues: 1443 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG J 298 TYR 0.020 0.001 TYR F 435 PHE 0.011 0.001 PHE F 159 TRP 0.024 0.001 TRP F 479 HIS 0.005 0.001 HIS F 216 Details of bonding type rmsd covalent geometry : bond 0.00311 (20740) covalent geometry : angle 0.66563 (28188) SS BOND : bond 0.00534 ( 39) SS BOND : angle 1.43173 ( 78) hydrogen bonds : bond 0.27506 ( 437) hydrogen bonds : angle 8.72546 ( 1140) link_ALPHA1-2 : bond 0.00803 ( 6) link_ALPHA1-2 : angle 2.99816 ( 18) link_ALPHA1-3 : bond 0.01001 ( 9) link_ALPHA1-3 : angle 2.07537 ( 27) link_ALPHA1-6 : bond 0.01123 ( 6) link_ALPHA1-6 : angle 1.54284 ( 18) link_BETA1-4 : bond 0.00676 ( 42) link_BETA1-4 : angle 2.17717 ( 126) link_NAG-ASN : bond 0.00465 ( 66) link_NAG-ASN : angle 2.28390 ( 198) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 218 time to evaluate : 0.733 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 589 ASP cc_start: 0.9319 (m-30) cc_final: 0.8717 (p0) REVERT: A 595 ILE cc_start: 0.9638 (mm) cc_final: 0.8986 (tt) REVERT: C 215 ILE cc_start: 0.9561 (pt) cc_final: 0.9189 (mp) REVERT: C 284 ILE cc_start: 0.9254 (mm) cc_final: 0.8841 (tt) REVERT: C 373 MET cc_start: 0.9088 (mtm) cc_final: 0.8804 (ptp) REVERT: D 30 ARG cc_start: 0.9425 (tmm-80) cc_final: 0.9191 (mpt180) REVERT: D 90 TYR cc_start: 0.8868 (m-80) cc_final: 0.8648 (m-80) REVERT: B 589 ASP cc_start: 0.9510 (m-30) cc_final: 0.8778 (p0) REVERT: B 595 ILE cc_start: 0.9491 (mm) cc_final: 0.9259 (mt) REVERT: F 215 ILE cc_start: 0.9612 (pt) cc_final: 0.9302 (mp) REVERT: F 284 ILE cc_start: 0.9296 (mm) cc_final: 0.8830 (tt) REVERT: G 30 ARG cc_start: 0.9304 (tmm-80) cc_final: 0.9022 (mtm-85) REVERT: G 31 ASP cc_start: 0.9555 (t0) cc_final: 0.9319 (m-30) REVERT: I 589 ASP cc_start: 0.9513 (m-30) cc_final: 0.8953 (p0) REVERT: I 595 ILE cc_start: 0.9573 (mm) cc_final: 0.8966 (tp) REVERT: J 454 LEU cc_start: 0.9535 (mt) cc_final: 0.9317 (mt) REVERT: K 31 ASP cc_start: 0.9546 (t0) cc_final: 0.9341 (m-30) REVERT: K 90 TYR cc_start: 0.8724 (m-80) cc_final: 0.8324 (m-80) REVERT: K 100 MET cc_start: 0.9714 (mpp) cc_final: 0.9444 (mmp) REVERT: L 90 ILE cc_start: 0.9588 (pt) cc_final: 0.9302 (mp) outliers start: 2 outliers final: 0 residues processed: 220 average time/residue: 0.1731 time to fit residues: 55.8301 Evaluate side-chains 116 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 116 time to evaluate : 0.562 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 216 optimal weight: 4.9990 chunk 98 optimal weight: 10.0000 chunk 194 optimal weight: 10.0000 chunk 227 optimal weight: 4.9990 chunk 107 optimal weight: 3.9990 chunk 10 optimal weight: 2.9990 chunk 66 optimal weight: 9.9990 chunk 130 optimal weight: 0.0770 chunk 124 optimal weight: 8.9990 chunk 103 optimal weight: 4.9990 chunk 200 optimal weight: 6.9990 overall best weight: 3.4146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 287 GLN C 389 GLN D 3 HIS D 76 ASN ** E 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 577 GLN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 308 ASN G 3 HIS G 68 HIS G 76 ASN ** H 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 577 GLN ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 3 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3165 r_free = 0.3165 target = 0.035368 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2947 r_free = 0.2947 target = 0.028535 restraints weight = 339560.359| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.029250 restraints weight = 206872.718| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2997 r_free = 0.2997 target = 0.029742 restraints weight = 144435.461| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3010 r_free = 0.3010 target = 0.030084 restraints weight = 112032.449| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 53)----------------| | r_work = 0.3018 r_free = 0.3018 target = 0.030311 restraints weight = 93828.248| |-----------------------------------------------------------------------------| r_work (final): 0.2842 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7684 moved from start: 0.2255 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 20908 Z= 0.180 Angle : 0.753 12.763 28653 Z= 0.352 Chirality : 0.049 0.403 3558 Planarity : 0.004 0.053 3384 Dihedral : 8.598 58.837 5154 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 9.25 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.26 % Favored : 91.57 % Rotamer: Outliers : 0.19 % Allowed : 5.58 % Favored : 94.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.68 (0.17), residues: 2301 helix: -0.78 (0.25), residues: 330 sheet: 0.08 (0.23), residues: 489 loop : -1.70 (0.16), residues: 1482 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG J 298 TYR 0.014 0.002 TYR C 217 PHE 0.022 0.001 PHE J 159 TRP 0.020 0.002 TRP D 101 HIS 0.005 0.001 HIS J 374 Details of bonding type rmsd covalent geometry : bond 0.00371 (20740) covalent geometry : angle 0.69644 (28188) SS BOND : bond 0.00211 ( 39) SS BOND : angle 1.00057 ( 78) hydrogen bonds : bond 0.04984 ( 437) hydrogen bonds : angle 5.98610 ( 1140) link_ALPHA1-2 : bond 0.00986 ( 6) link_ALPHA1-2 : angle 3.25710 ( 18) link_ALPHA1-3 : bond 0.00967 ( 9) link_ALPHA1-3 : angle 2.06642 ( 27) link_ALPHA1-6 : bond 0.00771 ( 6) link_ALPHA1-6 : angle 1.63666 ( 18) link_BETA1-4 : bond 0.00660 ( 42) link_BETA1-4 : angle 2.24361 ( 126) link_NAG-ASN : bond 0.00590 ( 66) link_NAG-ASN : angle 2.74712 ( 198) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 136 time to evaluate : 0.821 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 626 MET cc_start: 0.8651 (tmm) cc_final: 0.8393 (tmm) REVERT: B 530 MET cc_start: 0.7419 (mmp) cc_final: 0.6994 (mmm) REVERT: B 595 ILE cc_start: 0.9382 (mm) cc_final: 0.9025 (tp) REVERT: B 626 MET cc_start: 0.8335 (ppp) cc_final: 0.7011 (ppp) REVERT: F 154 MET cc_start: 0.7495 (mmp) cc_final: 0.6619 (mmp) REVERT: G 90 TYR cc_start: 0.8750 (m-10) cc_final: 0.8540 (m-10) REVERT: H 85 ASP cc_start: 0.8862 (t0) cc_final: 0.8522 (t0) REVERT: I 595 ILE cc_start: 0.9561 (mm) cc_final: 0.9131 (tt) REVERT: I 626 MET cc_start: 0.8720 (ppp) cc_final: 0.7551 (ppp) REVERT: J 150 MET cc_start: 0.7121 (pmm) cc_final: 0.6215 (tpp) REVERT: J 454 LEU cc_start: 0.9550 (mt) cc_final: 0.9267 (mt) REVERT: K 31 ASP cc_start: 0.9701 (t0) cc_final: 0.9496 (m-30) REVERT: K 90 TYR cc_start: 0.8754 (m-80) cc_final: 0.8536 (m-10) REVERT: K 100 MET cc_start: 0.9338 (mpp) cc_final: 0.8900 (mpp) REVERT: L 90 ILE cc_start: 0.9567 (pt) cc_final: 0.9295 (mp) outliers start: 4 outliers final: 3 residues processed: 140 average time/residue: 0.1804 time to fit residues: 38.0483 Evaluate side-chains 100 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 97 time to evaluate : 0.812 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 68 optimal weight: 20.0000 chunk 80 optimal weight: 20.0000 chunk 57 optimal weight: 30.0000 chunk 46 optimal weight: 5.9990 chunk 165 optimal weight: 3.9990 chunk 81 optimal weight: 7.9990 chunk 39 optimal weight: 2.9990 chunk 167 optimal weight: 3.9990 chunk 219 optimal weight: 8.9990 chunk 107 optimal weight: 10.0000 chunk 48 optimal weight: 8.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 651 ASN ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 99 ASN ** D 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 575 GLN B 656 ASN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 99 ASN J 302 ASN K 1 GLN K 76 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2985 r_free = 0.2985 target = 0.030691 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2665 r_free = 0.2665 target = 0.021731 restraints weight = 312944.962| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.2701 r_free = 0.2701 target = 0.022448 restraints weight = 187682.680| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.2724 r_free = 0.2724 target = 0.022941 restraints weight = 135964.388| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.2739 r_free = 0.2739 target = 0.023266 restraints weight = 109139.003| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.2751 r_free = 0.2751 target = 0.023530 restraints weight = 93599.116| |-----------------------------------------------------------------------------| r_work (final): 0.2731 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7060 moved from start: 0.3738 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.064 20908 Z= 0.238 Angle : 0.801 12.622 28653 Z= 0.380 Chirality : 0.050 0.502 3558 Planarity : 0.004 0.041 3384 Dihedral : 8.469 56.508 5154 Min Nonbonded Distance : 2.444 Molprobity Statistics. All-atom Clashscore : 14.42 Ramachandran Plot: Outliers : 0.17 % Allowed : 9.39 % Favored : 90.44 % Rotamer: Outliers : 0.14 % Allowed : 5.58 % Favored : 94.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.64 (0.17), residues: 2301 helix: -0.16 (0.27), residues: 342 sheet: -0.05 (0.24), residues: 480 loop : -1.77 (0.16), residues: 1479 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG G 30 TYR 0.020 0.002 TYR C 217 PHE 0.017 0.002 PHE C 233 TRP 0.022 0.002 TRP J 479 HIS 0.007 0.002 HIS C 374 Details of bonding type rmsd covalent geometry : bond 0.00483 (20740) covalent geometry : angle 0.74423 (28188) SS BOND : bond 0.00338 ( 39) SS BOND : angle 1.26693 ( 78) hydrogen bonds : bond 0.04811 ( 437) hydrogen bonds : angle 5.85849 ( 1140) link_ALPHA1-2 : bond 0.00967 ( 6) link_ALPHA1-2 : angle 3.15509 ( 18) link_ALPHA1-3 : bond 0.00800 ( 9) link_ALPHA1-3 : angle 2.17387 ( 27) link_ALPHA1-6 : bond 0.00772 ( 6) link_ALPHA1-6 : angle 1.48872 ( 18) link_BETA1-4 : bond 0.00628 ( 42) link_BETA1-4 : angle 1.94776 ( 126) link_NAG-ASN : bond 0.01097 ( 66) link_NAG-ASN : angle 3.03428 ( 198) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 115 time to evaluate : 0.742 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 595 ILE cc_start: 0.9060 (mm) cc_final: 0.8722 (tt) REVERT: I 530 MET cc_start: 0.7954 (mmm) cc_final: 0.7357 (mmm) REVERT: I 595 ILE cc_start: 0.9171 (mm) cc_final: 0.8816 (tt) REVERT: I 626 MET cc_start: 0.8945 (ppp) cc_final: 0.8637 (ppp) REVERT: J 150 MET cc_start: 0.6414 (pmm) cc_final: 0.5871 (tpp) REVERT: K 100 MET cc_start: 0.8438 (mpp) cc_final: 0.8078 (mpp) outliers start: 3 outliers final: 0 residues processed: 118 average time/residue: 0.1904 time to fit residues: 33.4790 Evaluate side-chains 89 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 89 time to evaluate : 0.829 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 151 optimal weight: 30.0000 chunk 51 optimal weight: 4.9990 chunk 59 optimal weight: 7.9990 chunk 92 optimal weight: 8.9990 chunk 162 optimal weight: 8.9990 chunk 91 optimal weight: 9.9990 chunk 26 optimal weight: 8.9990 chunk 45 optimal weight: 3.9990 chunk 49 optimal weight: 20.0000 chunk 3 optimal weight: 10.0000 chunk 165 optimal weight: 0.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 33 GLN ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 428 GLN D 1 GLN D 3 HIS E 17 GLN B 577 GLN B 656 ASN F 33 GLN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 1 GLN G 3 HIS G 44 GLN I 575 GLN ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 287 GLN J 428 GLN J 474 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3020 r_free = 0.3020 target = 0.031465 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2800 r_free = 0.2800 target = 0.024987 restraints weight = 361428.575| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2831 r_free = 0.2831 target = 0.025620 restraints weight = 219276.869| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 18)----------------| | r_work = 0.2848 r_free = 0.2848 target = 0.026022 restraints weight = 154363.804| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 19)----------------| | r_work = 0.2859 r_free = 0.2859 target = 0.026277 restraints weight = 121233.668| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.2870 r_free = 0.2870 target = 0.026521 restraints weight = 105168.815| |-----------------------------------------------------------------------------| r_work (final): 0.2737 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8224 moved from start: 0.4675 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 20908 Z= 0.238 Angle : 0.795 12.050 28653 Z= 0.374 Chirality : 0.049 0.407 3558 Planarity : 0.004 0.047 3384 Dihedral : 8.825 59.412 5154 Min Nonbonded Distance : 2.410 Molprobity Statistics. All-atom Clashscore : 15.67 Ramachandran Plot: Outliers : 0.17 % Allowed : 9.21 % Favored : 90.61 % Rotamer: Outliers : 0.10 % Allowed : 3.42 % Favored : 96.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.71 (0.17), residues: 2301 helix: -0.31 (0.27), residues: 342 sheet: -0.18 (0.24), residues: 504 loop : -1.79 (0.16), residues: 1455 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG K 30 TYR 0.019 0.002 TYR F 217 PHE 0.014 0.002 PHE C 233 TRP 0.030 0.002 TRP F 479 HIS 0.006 0.001 HIS C 374 Details of bonding type rmsd covalent geometry : bond 0.00480 (20740) covalent geometry : angle 0.73443 (28188) SS BOND : bond 0.00835 ( 39) SS BOND : angle 1.41675 ( 78) hydrogen bonds : bond 0.04180 ( 437) hydrogen bonds : angle 5.77355 ( 1140) link_ALPHA1-2 : bond 0.00595 ( 6) link_ALPHA1-2 : angle 3.30661 ( 18) link_ALPHA1-3 : bond 0.00775 ( 9) link_ALPHA1-3 : angle 2.02341 ( 27) link_ALPHA1-6 : bond 0.00722 ( 6) link_ALPHA1-6 : angle 1.41951 ( 18) link_BETA1-4 : bond 0.00785 ( 42) link_BETA1-4 : angle 2.01374 ( 126) link_NAG-ASN : bond 0.00760 ( 66) link_NAG-ASN : angle 3.08081 ( 198) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 107 time to evaluate : 0.963 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 90 TYR cc_start: 0.9340 (m-10) cc_final: 0.9023 (m-10) REVERT: B 589 ASP cc_start: 0.9641 (m-30) cc_final: 0.9435 (m-30) REVERT: B 595 ILE cc_start: 0.9673 (mm) cc_final: 0.9289 (tt) REVERT: B 626 MET cc_start: 0.6979 (ppp) cc_final: 0.5848 (ppp) REVERT: B 629 MET cc_start: 0.9525 (mmp) cc_final: 0.9211 (mmp) REVERT: F 154 MET cc_start: 0.8580 (mmp) cc_final: 0.8101 (mmm) REVERT: I 530 MET cc_start: 0.7840 (mmp) cc_final: 0.7591 (mmm) REVERT: I 589 ASP cc_start: 0.9495 (m-30) cc_final: 0.9259 (m-30) REVERT: I 626 MET cc_start: 0.8010 (ppp) cc_final: 0.6860 (ppp) REVERT: J 100 MET cc_start: 0.9385 (mtm) cc_final: 0.9140 (mtt) REVERT: J 150 MET cc_start: 0.7349 (pmm) cc_final: 0.6738 (tpp) REVERT: J 159 PHE cc_start: 0.9351 (m-10) cc_final: 0.9130 (m-80) REVERT: J 454 LEU cc_start: 0.9630 (mt) cc_final: 0.9428 (mt) REVERT: K 90 TYR cc_start: 0.9135 (m-80) cc_final: 0.8900 (m-10) REVERT: K 100 MET cc_start: 0.9513 (mpp) cc_final: 0.8849 (mpp) outliers start: 2 outliers final: 2 residues processed: 108 average time/residue: 0.1776 time to fit residues: 29.3762 Evaluate side-chains 88 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 86 time to evaluate : 0.841 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 85 optimal weight: 7.9990 chunk 72 optimal weight: 20.0000 chunk 30 optimal weight: 0.3980 chunk 230 optimal weight: 30.0000 chunk 198 optimal weight: 9.9990 chunk 49 optimal weight: 7.9990 chunk 75 optimal weight: 6.9990 chunk 165 optimal weight: 2.9990 chunk 9 optimal weight: 3.9990 chunk 141 optimal weight: 1.9990 chunk 147 optimal weight: 0.1980 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 650 GLN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 99 ASN ** H 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 540 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3053 r_free = 0.3053 target = 0.032297 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2840 r_free = 0.2840 target = 0.025808 restraints weight = 352529.605| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.2871 r_free = 0.2871 target = 0.026467 restraints weight = 210469.824| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.2891 r_free = 0.2891 target = 0.026926 restraints weight = 146177.832| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.2905 r_free = 0.2905 target = 0.027242 restraints weight = 113309.508| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.2912 r_free = 0.2912 target = 0.027450 restraints weight = 94974.148| |-----------------------------------------------------------------------------| r_work (final): 0.2763 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8170 moved from start: 0.4722 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 20908 Z= 0.130 Angle : 0.696 15.221 28653 Z= 0.321 Chirality : 0.048 0.383 3558 Planarity : 0.003 0.032 3384 Dihedral : 8.527 59.658 5154 Min Nonbonded Distance : 2.432 Molprobity Statistics. All-atom Clashscore : 11.47 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.60 % Favored : 91.22 % Rotamer: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.58 (0.17), residues: 2301 helix: 0.03 (0.27), residues: 342 sheet: -0.13 (0.24), residues: 504 loop : -1.75 (0.16), residues: 1455 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG I 579 TYR 0.011 0.001 TYR J 217 PHE 0.013 0.001 PHE J 468 TRP 0.016 0.001 TRP J 338 HIS 0.003 0.001 HIS J 105 Details of bonding type rmsd covalent geometry : bond 0.00276 (20740) covalent geometry : angle 0.63151 (28188) SS BOND : bond 0.00249 ( 39) SS BOND : angle 1.38009 ( 78) hydrogen bonds : bond 0.03633 ( 437) hydrogen bonds : angle 5.38010 ( 1140) link_ALPHA1-2 : bond 0.00853 ( 6) link_ALPHA1-2 : angle 3.39991 ( 18) link_ALPHA1-3 : bond 0.00891 ( 9) link_ALPHA1-3 : angle 1.71995 ( 27) link_ALPHA1-6 : bond 0.00867 ( 6) link_ALPHA1-6 : angle 1.26690 ( 18) link_BETA1-4 : bond 0.00604 ( 42) link_BETA1-4 : angle 1.80234 ( 126) link_NAG-ASN : bond 0.00752 ( 66) link_NAG-ASN : angle 2.98155 ( 198) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 103 time to evaluate : 0.813 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 629 MET cc_start: 0.9532 (mmp) cc_final: 0.9294 (mmp) REVERT: D 90 TYR cc_start: 0.9366 (m-10) cc_final: 0.9049 (m-10) REVERT: B 530 MET cc_start: 0.8613 (mmm) cc_final: 0.7781 (mmm) REVERT: B 589 ASP cc_start: 0.9615 (m-30) cc_final: 0.9063 (p0) REVERT: B 595 ILE cc_start: 0.9668 (mm) cc_final: 0.9300 (tt) REVERT: B 626 MET cc_start: 0.6919 (ppp) cc_final: 0.5679 (ppp) REVERT: F 154 MET cc_start: 0.8612 (mmp) cc_final: 0.8279 (mmm) REVERT: I 530 MET cc_start: 0.8276 (mmp) cc_final: 0.7985 (mmm) REVERT: I 589 ASP cc_start: 0.9464 (m-30) cc_final: 0.9208 (m-30) REVERT: I 626 MET cc_start: 0.7940 (ppp) cc_final: 0.6644 (ppp) REVERT: J 104 MET cc_start: 0.9561 (ppp) cc_final: 0.9309 (ppp) REVERT: J 150 MET cc_start: 0.7156 (pmm) cc_final: 0.6614 (tpp) REVERT: K 90 TYR cc_start: 0.8989 (m-80) cc_final: 0.8767 (m-10) REVERT: K 100 MET cc_start: 0.9534 (mpp) cc_final: 0.8862 (mpp) outliers start: 0 outliers final: 0 residues processed: 103 average time/residue: 0.1663 time to fit residues: 26.6255 Evaluate side-chains 84 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 84 time to evaluate : 0.788 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 50 optimal weight: 8.9990 chunk 124 optimal weight: 10.0000 chunk 14 optimal weight: 7.9990 chunk 81 optimal weight: 3.9990 chunk 61 optimal weight: 2.9990 chunk 199 optimal weight: 6.9990 chunk 142 optimal weight: 7.9990 chunk 83 optimal weight: 9.9990 chunk 57 optimal weight: 6.9990 chunk 29 optimal weight: 20.0000 chunk 75 optimal weight: 0.7980 overall best weight: 4.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 575 GLN ** A 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 656 ASN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 577 GLN ** K 1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2987 r_free = 0.2987 target = 0.030642 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2765 r_free = 0.2765 target = 0.024318 restraints weight = 364336.583| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.2798 r_free = 0.2798 target = 0.024940 restraints weight = 218765.651| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.2817 r_free = 0.2817 target = 0.025342 restraints weight = 153267.141| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.2829 r_free = 0.2829 target = 0.025630 restraints weight = 121141.564| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.2839 r_free = 0.2839 target = 0.025835 restraints weight = 102672.136| |-----------------------------------------------------------------------------| r_work (final): 0.2714 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8265 moved from start: 0.5629 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 20908 Z= 0.211 Angle : 0.760 14.077 28653 Z= 0.357 Chirality : 0.048 0.412 3558 Planarity : 0.004 0.036 3384 Dihedral : 8.607 57.768 5154 Min Nonbonded Distance : 2.323 Molprobity Statistics. All-atom Clashscore : 17.07 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.13 % Favored : 89.70 % Rotamer: Outliers : 0.05 % Allowed : 2.84 % Favored : 97.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.72 (0.17), residues: 2301 helix: -0.00 (0.27), residues: 342 sheet: -0.46 (0.24), residues: 486 loop : -1.75 (0.16), residues: 1473 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG K 100 TYR 0.025 0.002 TYR J 191 PHE 0.015 0.002 PHE C 176 TRP 0.027 0.002 TRP F 479 HIS 0.006 0.001 HIS C 374 Details of bonding type rmsd covalent geometry : bond 0.00442 (20740) covalent geometry : angle 0.70089 (28188) SS BOND : bond 0.00335 ( 39) SS BOND : angle 1.44231 ( 78) hydrogen bonds : bond 0.03739 ( 437) hydrogen bonds : angle 5.63903 ( 1140) link_ALPHA1-2 : bond 0.00657 ( 6) link_ALPHA1-2 : angle 3.20076 ( 18) link_ALPHA1-3 : bond 0.00756 ( 9) link_ALPHA1-3 : angle 2.03509 ( 27) link_ALPHA1-6 : bond 0.00734 ( 6) link_ALPHA1-6 : angle 1.34779 ( 18) link_BETA1-4 : bond 0.00528 ( 42) link_BETA1-4 : angle 1.77819 ( 126) link_NAG-ASN : bond 0.00698 ( 66) link_NAG-ASN : angle 3.02307 ( 198) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 99 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 98 time to evaluate : 0.658 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 530 MET cc_start: 0.8845 (mpp) cc_final: 0.7697 (mpp) REVERT: A 589 ASP cc_start: 0.9354 (m-30) cc_final: 0.9076 (m-30) REVERT: A 626 MET cc_start: 0.7995 (tmm) cc_final: 0.7270 (tmm) REVERT: A 629 MET cc_start: 0.9641 (mmp) cc_final: 0.9351 (mmp) REVERT: B 530 MET cc_start: 0.8593 (mmm) cc_final: 0.8289 (mmm) REVERT: B 595 ILE cc_start: 0.9676 (mm) cc_final: 0.9286 (tt) REVERT: B 626 MET cc_start: 0.6451 (ppp) cc_final: 0.4786 (ppp) REVERT: B 629 MET cc_start: 0.9542 (mmp) cc_final: 0.9252 (mmp) REVERT: F 154 MET cc_start: 0.8694 (mmp) cc_final: 0.8101 (mmp) REVERT: I 589 ASP cc_start: 0.9501 (m-30) cc_final: 0.9270 (m-30) REVERT: I 626 MET cc_start: 0.8276 (ppp) cc_final: 0.7804 (ppp) REVERT: J 100 MET cc_start: 0.9387 (mtm) cc_final: 0.9133 (mtt) REVERT: J 150 MET cc_start: 0.7458 (pmm) cc_final: 0.6837 (tpp) REVERT: J 154 MET cc_start: 0.7969 (mmp) cc_final: 0.7736 (mmp) REVERT: J 373 MET cc_start: 0.9301 (mpp) cc_final: 0.8667 (mmm) REVERT: K 90 TYR cc_start: 0.9110 (m-80) cc_final: 0.8649 (m-10) REVERT: K 100 MET cc_start: 0.9504 (mpp) cc_final: 0.9106 (mpp) outliers start: 1 outliers final: 1 residues processed: 99 average time/residue: 0.1450 time to fit residues: 22.4777 Evaluate side-chains 80 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 79 time to evaluate : 0.724 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 145 optimal weight: 10.0000 chunk 53 optimal weight: 6.9990 chunk 212 optimal weight: 0.6980 chunk 56 optimal weight: 0.9990 chunk 203 optimal weight: 7.9990 chunk 136 optimal weight: 0.9980 chunk 150 optimal weight: 20.0000 chunk 139 optimal weight: 0.0870 chunk 127 optimal weight: 8.9990 chunk 224 optimal weight: 5.9990 chunk 66 optimal weight: 5.9990 overall best weight: 1.7562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 630 GLN ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 656 ASN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 1 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3020 r_free = 0.3020 target = 0.031459 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2809 r_free = 0.2809 target = 0.025145 restraints weight = 356178.981| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.2842 r_free = 0.2842 target = 0.025794 restraints weight = 209986.743| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2862 r_free = 0.2862 target = 0.026244 restraints weight = 146343.196| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.2874 r_free = 0.2874 target = 0.026533 restraints weight = 113738.164| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 50)----------------| | r_work = 0.2881 r_free = 0.2881 target = 0.026740 restraints weight = 95630.840| |-----------------------------------------------------------------------------| r_work (final): 0.2740 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8206 moved from start: 0.5618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 20908 Z= 0.126 Angle : 0.704 14.656 28653 Z= 0.325 Chirality : 0.048 0.419 3558 Planarity : 0.003 0.034 3384 Dihedral : 8.462 58.009 5154 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 12.35 Ramachandran Plot: Outliers : 0.17 % Allowed : 9.30 % Favored : 90.53 % Rotamer: Outliers : 0.05 % Allowed : 1.39 % Favored : 98.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.62 (0.17), residues: 2301 helix: 0.25 (0.28), residues: 345 sheet: -0.21 (0.24), residues: 504 loop : -1.84 (0.16), residues: 1452 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG K 100 TYR 0.009 0.001 TYR J 191 PHE 0.010 0.001 PHE J 468 TRP 0.036 0.001 TRP B 571 HIS 0.003 0.001 HIS J 105 Details of bonding type rmsd covalent geometry : bond 0.00271 (20740) covalent geometry : angle 0.63767 (28188) SS BOND : bond 0.00266 ( 39) SS BOND : angle 1.61215 ( 78) hydrogen bonds : bond 0.03434 ( 437) hydrogen bonds : angle 5.39172 ( 1140) link_ALPHA1-2 : bond 0.00780 ( 6) link_ALPHA1-2 : angle 3.32754 ( 18) link_ALPHA1-3 : bond 0.00851 ( 9) link_ALPHA1-3 : angle 1.64642 ( 27) link_ALPHA1-6 : bond 0.00849 ( 6) link_ALPHA1-6 : angle 1.23480 ( 18) link_BETA1-4 : bond 0.00595 ( 42) link_BETA1-4 : angle 1.70637 ( 126) link_NAG-ASN : bond 0.00699 ( 66) link_NAG-ASN : angle 3.06987 ( 198) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 94 time to evaluate : 0.766 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 530 MET cc_start: 0.8893 (mpp) cc_final: 0.7721 (mpp) REVERT: A 589 ASP cc_start: 0.9312 (m-30) cc_final: 0.9023 (m-30) REVERT: A 629 MET cc_start: 0.9575 (mmp) cc_final: 0.9267 (mmp) REVERT: B 530 MET cc_start: 0.8741 (mmm) cc_final: 0.8175 (mmm) REVERT: B 595 ILE cc_start: 0.9660 (mm) cc_final: 0.9286 (tt) REVERT: B 626 MET cc_start: 0.6452 (ppp) cc_final: 0.5051 (ppp) REVERT: F 154 MET cc_start: 0.8508 (mmp) cc_final: 0.7895 (mmp) REVERT: H 60 ASP cc_start: 0.9767 (t0) cc_final: 0.9538 (p0) REVERT: I 530 MET cc_start: 0.8651 (mmm) cc_final: 0.7969 (mmm) REVERT: I 589 ASP cc_start: 0.9457 (m-30) cc_final: 0.9216 (m-30) REVERT: I 626 MET cc_start: 0.7477 (ppp) cc_final: 0.5952 (ppp) REVERT: J 100 MET cc_start: 0.9404 (mtm) cc_final: 0.9118 (mtt) REVERT: J 104 MET cc_start: 0.9558 (ppp) cc_final: 0.9314 (ppp) REVERT: J 150 MET cc_start: 0.7327 (pmm) cc_final: 0.6728 (tpp) REVERT: K 31 ASP cc_start: 0.9572 (t0) cc_final: 0.9277 (m-30) REVERT: K 90 TYR cc_start: 0.9057 (m-80) cc_final: 0.8575 (m-10) REVERT: K 100 MET cc_start: 0.9517 (mpp) cc_final: 0.9103 (mpp) outliers start: 1 outliers final: 0 residues processed: 95 average time/residue: 0.1461 time to fit residues: 21.8079 Evaluate side-chains 77 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 77 time to evaluate : 0.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 88 optimal weight: 3.9990 chunk 174 optimal weight: 8.9990 chunk 193 optimal weight: 0.7980 chunk 9 optimal weight: 2.9990 chunk 212 optimal weight: 0.7980 chunk 102 optimal weight: 7.9990 chunk 211 optimal weight: 8.9990 chunk 220 optimal weight: 5.9990 chunk 154 optimal weight: 8.9990 chunk 91 optimal weight: 6.9990 chunk 33 optimal weight: 9.9990 overall best weight: 2.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 650 GLN B 653 GLN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2998 r_free = 0.2998 target = 0.030886 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2785 r_free = 0.2785 target = 0.024643 restraints weight = 361725.036| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.2818 r_free = 0.2818 target = 0.025281 restraints weight = 214560.812| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.2837 r_free = 0.2837 target = 0.025716 restraints weight = 149209.721| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.2851 r_free = 0.2851 target = 0.026012 restraints weight = 116222.237| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 58)----------------| | r_work = 0.2858 r_free = 0.2858 target = 0.026201 restraints weight = 97957.859| |-----------------------------------------------------------------------------| r_work (final): 0.2721 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8235 moved from start: 0.5927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 20908 Z= 0.151 Angle : 0.703 13.985 28653 Z= 0.324 Chirality : 0.048 0.430 3558 Planarity : 0.003 0.032 3384 Dihedral : 8.386 57.653 5154 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 13.72 Ramachandran Plot: Outliers : 0.17 % Allowed : 9.56 % Favored : 90.27 % Rotamer: Outliers : 0.05 % Allowed : 1.64 % Favored : 98.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.62 (0.17), residues: 2301 helix: 0.48 (0.28), residues: 327 sheet: -0.24 (0.23), residues: 510 loop : -1.86 (0.16), residues: 1464 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG F 273 TYR 0.014 0.001 TYR J 191 PHE 0.014 0.001 PHE I 522 TRP 0.026 0.002 TRP B 571 HIS 0.004 0.001 HIS F 374 Details of bonding type rmsd covalent geometry : bond 0.00321 (20740) covalent geometry : angle 0.63829 (28188) SS BOND : bond 0.00406 ( 39) SS BOND : angle 1.47144 ( 78) hydrogen bonds : bond 0.03314 ( 437) hydrogen bonds : angle 5.36026 ( 1140) link_ALPHA1-2 : bond 0.00624 ( 6) link_ALPHA1-2 : angle 3.16139 ( 18) link_ALPHA1-3 : bond 0.00787 ( 9) link_ALPHA1-3 : angle 1.76530 ( 27) link_ALPHA1-6 : bond 0.00785 ( 6) link_ALPHA1-6 : angle 1.27653 ( 18) link_BETA1-4 : bond 0.00556 ( 42) link_BETA1-4 : angle 1.76284 ( 126) link_NAG-ASN : bond 0.00605 ( 66) link_NAG-ASN : angle 3.04867 ( 198) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 92 time to evaluate : 0.837 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 530 MET cc_start: 0.8801 (mpp) cc_final: 0.7820 (mpp) REVERT: A 589 ASP cc_start: 0.9321 (m-30) cc_final: 0.9046 (m-30) REVERT: A 626 MET cc_start: 0.7830 (tmm) cc_final: 0.7163 (tmm) REVERT: B 595 ILE cc_start: 0.9657 (mm) cc_final: 0.9302 (tt) REVERT: B 626 MET cc_start: 0.6728 (ppp) cc_final: 0.5243 (ppp) REVERT: B 629 MET cc_start: 0.9511 (mmp) cc_final: 0.9268 (mmp) REVERT: F 154 MET cc_start: 0.8595 (mmp) cc_final: 0.8142 (mmp) REVERT: H 60 ASP cc_start: 0.9769 (t0) cc_final: 0.9535 (p0) REVERT: I 530 MET cc_start: 0.8771 (mmm) cc_final: 0.8053 (mmm) REVERT: I 589 ASP cc_start: 0.9480 (m-30) cc_final: 0.9255 (m-30) REVERT: I 626 MET cc_start: 0.7560 (ppp) cc_final: 0.6292 (ppp) REVERT: J 100 MET cc_start: 0.9425 (mtm) cc_final: 0.9148 (mtt) REVERT: J 150 MET cc_start: 0.7454 (pmm) cc_final: 0.6955 (tpp) REVERT: K 31 ASP cc_start: 0.9577 (t0) cc_final: 0.9289 (m-30) REVERT: K 90 TYR cc_start: 0.9081 (m-80) cc_final: 0.8622 (m-10) REVERT: K 100 MET cc_start: 0.9528 (mpp) cc_final: 0.9125 (mpp) outliers start: 1 outliers final: 1 residues processed: 93 average time/residue: 0.1597 time to fit residues: 23.6472 Evaluate side-chains 80 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 79 time to evaluate : 0.892 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 14 optimal weight: 5.9990 chunk 202 optimal weight: 0.6980 chunk 77 optimal weight: 0.0010 chunk 97 optimal weight: 0.6980 chunk 156 optimal weight: 20.0000 chunk 144 optimal weight: 3.9990 chunk 55 optimal weight: 0.0870 chunk 174 optimal weight: 2.9990 chunk 92 optimal weight: 4.9990 chunk 118 optimal weight: 8.9990 chunk 148 optimal weight: 6.9990 overall best weight: 0.8966 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 51 ASN I 650 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3028 r_free = 0.3028 target = 0.031535 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2822 r_free = 0.2822 target = 0.025299 restraints weight = 352125.718| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.2853 r_free = 0.2853 target = 0.025939 restraints weight = 207003.959| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2874 r_free = 0.2874 target = 0.026392 restraints weight = 143235.713| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.2887 r_free = 0.2887 target = 0.026705 restraints weight = 110592.629| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.2896 r_free = 0.2896 target = 0.026910 restraints weight = 92432.685| |-----------------------------------------------------------------------------| r_work (final): 0.2741 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8190 moved from start: 0.5873 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 20908 Z= 0.111 Angle : 0.682 14.131 28653 Z= 0.312 Chirality : 0.048 0.431 3558 Planarity : 0.003 0.034 3384 Dihedral : 8.204 57.598 5154 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 10.07 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.74 % Favored : 91.09 % Rotamer: Outliers : 0.00 % Allowed : 0.72 % Favored : 99.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.58 (0.17), residues: 2301 helix: 0.36 (0.28), residues: 345 sheet: -0.32 (0.22), residues: 558 loop : -1.82 (0.16), residues: 1398 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG L 94 TYR 0.010 0.001 TYR A 643 PHE 0.010 0.001 PHE J 233 TRP 0.022 0.001 TRP B 571 HIS 0.003 0.001 HIS J 105 Details of bonding type rmsd covalent geometry : bond 0.00241 (20740) covalent geometry : angle 0.62225 (28188) SS BOND : bond 0.00289 ( 39) SS BOND : angle 1.25158 ( 78) hydrogen bonds : bond 0.03097 ( 437) hydrogen bonds : angle 5.05736 ( 1140) link_ALPHA1-2 : bond 0.00777 ( 6) link_ALPHA1-2 : angle 3.27805 ( 18) link_ALPHA1-3 : bond 0.00870 ( 9) link_ALPHA1-3 : angle 1.52557 ( 27) link_ALPHA1-6 : bond 0.00881 ( 6) link_ALPHA1-6 : angle 1.23073 ( 18) link_BETA1-4 : bond 0.00646 ( 42) link_BETA1-4 : angle 1.77440 ( 126) link_NAG-ASN : bond 0.00609 ( 66) link_NAG-ASN : angle 2.86293 ( 198) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 96 time to evaluate : 0.709 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 530 MET cc_start: 0.8736 (mpp) cc_final: 0.7827 (mpp) REVERT: A 589 ASP cc_start: 0.9268 (m-30) cc_final: 0.8993 (m-30) REVERT: A 626 MET cc_start: 0.7592 (tmm) cc_final: 0.6854 (tmm) REVERT: B 530 MET cc_start: 0.9005 (mmm) cc_final: 0.8415 (mmm) REVERT: B 595 ILE cc_start: 0.9615 (mm) cc_final: 0.9282 (tt) REVERT: B 626 MET cc_start: 0.6529 (ppp) cc_final: 0.5115 (ppp) REVERT: F 154 MET cc_start: 0.8440 (mmp) cc_final: 0.8031 (mmp) REVERT: F 373 MET cc_start: 0.9287 (mpp) cc_final: 0.8862 (mtt) REVERT: H 60 ASP cc_start: 0.9776 (t0) cc_final: 0.9536 (p0) REVERT: I 530 MET cc_start: 0.8843 (mmm) cc_final: 0.8193 (mmm) REVERT: I 589 ASP cc_start: 0.9430 (m-30) cc_final: 0.9169 (m-30) REVERT: I 626 MET cc_start: 0.7460 (ppp) cc_final: 0.6158 (ppp) REVERT: J 100 MET cc_start: 0.9423 (mtm) cc_final: 0.9122 (mtt) REVERT: J 150 MET cc_start: 0.7234 (pmm) cc_final: 0.6880 (tpp) REVERT: K 90 TYR cc_start: 0.9019 (m-80) cc_final: 0.8567 (m-10) REVERT: K 100 MET cc_start: 0.9529 (mpp) cc_final: 0.8902 (mpp) outliers start: 0 outliers final: 0 residues processed: 96 average time/residue: 0.1384 time to fit residues: 21.1715 Evaluate side-chains 80 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 80 time to evaluate : 0.836 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 29 optimal weight: 9.9990 chunk 31 optimal weight: 0.4980 chunk 46 optimal weight: 6.9990 chunk 34 optimal weight: 9.9990 chunk 100 optimal weight: 8.9990 chunk 108 optimal weight: 7.9990 chunk 62 optimal weight: 6.9990 chunk 204 optimal weight: 0.9990 chunk 113 optimal weight: 9.9990 chunk 13 optimal weight: 8.9990 chunk 40 optimal weight: 6.9990 overall best weight: 4.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 17 GLN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 203 GLN ** G 1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 51 ASN ** K 1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2969 r_free = 0.2969 target = 0.030097 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2753 r_free = 0.2753 target = 0.023902 restraints weight = 368370.147| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2785 r_free = 0.2785 target = 0.024511 restraints weight = 221522.277| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.2804 r_free = 0.2804 target = 0.024924 restraints weight = 155130.467| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 51)----------------| | r_work = 0.2815 r_free = 0.2815 target = 0.025205 restraints weight = 121161.230| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 22)----------------| | r_work = 0.2822 r_free = 0.2822 target = 0.025371 restraints weight = 102107.280| |-----------------------------------------------------------------------------| r_work (final): 0.2695 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8274 moved from start: 0.6377 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 20908 Z= 0.200 Angle : 0.739 13.378 28653 Z= 0.346 Chirality : 0.048 0.436 3558 Planarity : 0.004 0.035 3384 Dihedral : 8.364 57.301 5154 Min Nonbonded Distance : 2.302 Molprobity Statistics. All-atom Clashscore : 16.27 Ramachandran Plot: Outliers : 0.13 % Allowed : 10.04 % Favored : 89.83 % Rotamer: Outliers : 0.10 % Allowed : 0.58 % Favored : 99.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.70 (0.17), residues: 2301 helix: 0.36 (0.28), residues: 327 sheet: -0.39 (0.22), residues: 540 loop : -1.88 (0.16), residues: 1434 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 585 TYR 0.015 0.002 TYR J 191 PHE 0.014 0.002 PHE C 176 TRP 0.023 0.002 TRP B 571 HIS 0.006 0.001 HIS F 374 Details of bonding type rmsd covalent geometry : bond 0.00416 (20740) covalent geometry : angle 0.67808 (28188) SS BOND : bond 0.00424 ( 39) SS BOND : angle 1.39985 ( 78) hydrogen bonds : bond 0.03583 ( 437) hydrogen bonds : angle 5.53464 ( 1140) link_ALPHA1-2 : bond 0.00523 ( 6) link_ALPHA1-2 : angle 3.05022 ( 18) link_ALPHA1-3 : bond 0.00698 ( 9) link_ALPHA1-3 : angle 1.83695 ( 27) link_ALPHA1-6 : bond 0.00739 ( 6) link_ALPHA1-6 : angle 1.32724 ( 18) link_BETA1-4 : bond 0.00500 ( 42) link_BETA1-4 : angle 1.73547 ( 126) link_NAG-ASN : bond 0.00642 ( 66) link_NAG-ASN : angle 3.07570 ( 198) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4602 Ramachandran restraints generated. 2301 Oldfield, 0 Emsley, 2301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 97 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 95 time to evaluate : 0.668 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 530 MET cc_start: 0.8821 (mpp) cc_final: 0.7787 (mpp) REVERT: A 589 ASP cc_start: 0.9343 (m-30) cc_final: 0.9089 (m-30) REVERT: A 626 MET cc_start: 0.7937 (tmm) cc_final: 0.7449 (tmm) REVERT: C 39 TYR cc_start: 0.9083 (m-80) cc_final: 0.8659 (m-10) REVERT: B 595 ILE cc_start: 0.9660 (mm) cc_final: 0.9308 (tt) REVERT: B 626 MET cc_start: 0.6796 (ppp) cc_final: 0.5267 (ppp) REVERT: B 629 MET cc_start: 0.9551 (mmp) cc_final: 0.9334 (mmp) REVERT: F 154 MET cc_start: 0.8592 (mmp) cc_final: 0.8162 (mmp) REVERT: F 203 GLN cc_start: 0.9698 (OUTLIER) cc_final: 0.9261 (tp-100) REVERT: H 60 ASP cc_start: 0.9765 (t0) cc_final: 0.9551 (p0) REVERT: I 530 MET cc_start: 0.8907 (mmm) cc_final: 0.7991 (mmm) REVERT: I 589 ASP cc_start: 0.9467 (m-30) cc_final: 0.9229 (m-30) REVERT: I 626 MET cc_start: 0.7549 (ppp) cc_final: 0.6279 (ppp) REVERT: J 100 MET cc_start: 0.9417 (mtm) cc_final: 0.9165 (mtt) REVERT: J 150 MET cc_start: 0.7524 (pmm) cc_final: 0.7056 (tpp) REVERT: K 31 ASP cc_start: 0.9668 (t70) cc_final: 0.9406 (m-30) REVERT: K 100 MET cc_start: 0.9548 (mpp) cc_final: 0.9168 (mpp) outliers start: 2 outliers final: 1 residues processed: 96 average time/residue: 0.1379 time to fit residues: 21.2948 Evaluate side-chains 81 residues out of total 2079 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 79 time to evaluate : 0.492 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 101 optimal weight: 1.9990 chunk 145 optimal weight: 5.9990 chunk 118 optimal weight: 7.9990 chunk 131 optimal weight: 0.8980 chunk 199 optimal weight: 10.0000 chunk 13 optimal weight: 9.9990 chunk 184 optimal weight: 0.9990 chunk 18 optimal weight: 7.9990 chunk 193 optimal weight: 7.9990 chunk 218 optimal weight: 4.9990 chunk 112 optimal weight: 10.0000 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 540 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 1 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2982 r_free = 0.2982 target = 0.030382 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2769 r_free = 0.2769 target = 0.024233 restraints weight = 363207.865| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.2801 r_free = 0.2801 target = 0.024848 restraints weight = 215436.646| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.2821 r_free = 0.2821 target = 0.025277 restraints weight = 150542.196| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.2835 r_free = 0.2835 target = 0.025564 restraints weight = 117185.184| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.2842 r_free = 0.2842 target = 0.025760 restraints weight = 98668.417| |-----------------------------------------------------------------------------| r_work (final): 0.2703 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.6502 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 20908 Z= 0.148 Angle : 0.696 13.598 28653 Z= 0.324 Chirality : 0.048 0.467 3558 Planarity : 0.003 0.035 3384 Dihedral : 8.360 57.373 5154 Min Nonbonded Distance : 2.313 Molprobity Statistics. All-atom Clashscore : 13.72 Ramachandran Plot: Outliers : 0.13 % Allowed : 9.87 % Favored : 90.00 % Rotamer: Outliers : 0.00 % Allowed : 0.19 % Favored : 99.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.66 (0.17), residues: 2301 helix: 0.46 (0.29), residues: 327 sheet: -0.37 (0.23), residues: 516 loop : -1.84 (0.16), residues: 1458 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG L 54 TYR 0.011 0.001 TYR C 217 PHE 0.012 0.001 PHE J 233 TRP 0.025 0.002 TRP B 614 HIS 0.003 0.001 HIS F 374 Details of bonding type rmsd covalent geometry : bond 0.00316 (20740) covalent geometry : angle 0.63985 (28188) SS BOND : bond 0.00255 ( 39) SS BOND : angle 1.29585 ( 78) hydrogen bonds : bond 0.03262 ( 437) hydrogen bonds : angle 5.37693 ( 1140) link_ALPHA1-2 : bond 0.00680 ( 6) link_ALPHA1-2 : angle 3.14991 ( 18) link_ALPHA1-3 : bond 0.00810 ( 9) link_ALPHA1-3 : angle 1.65250 ( 27) link_ALPHA1-6 : bond 0.00817 ( 6) link_ALPHA1-6 : angle 1.25430 ( 18) link_BETA1-4 : bond 0.00518 ( 42) link_BETA1-4 : angle 1.67512 ( 126) link_NAG-ASN : bond 0.00522 ( 66) link_NAG-ASN : angle 2.81976 ( 198) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3260.53 seconds wall clock time: 57 minutes 42.62 seconds (3462.62 seconds total)