Starting phenix.real_space_refine on Fri Mar 6 12:09:10 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7czp_30512/03_2026/7czp_30512.cif Found real_map, /net/cci-nas-00/data/ceres_data/7czp_30512/03_2026/7czp_30512.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7czp_30512/03_2026/7czp_30512.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7czp_30512/03_2026/7czp_30512.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7czp_30512/03_2026/7czp_30512.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7czp_30512/03_2026/7czp_30512.map" } resolution = 3.0 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= 0.000 sd= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 127 5.16 5 C 19641 2.51 5 N 5038 2.21 5 O 6140 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 86 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 30946 Number of models: 1 Model: "" Number of chains: 33 Chain: "A" Number of atoms: 7863 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1006, 7863 Classifications: {'peptide': 1006} Link IDs: {'PTRANS': 50, 'TRANS': 955} Chain breaks: 8 Chain: "B" Number of atoms: 7696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 982, 7696 Classifications: {'peptide': 982} Link IDs: {'PTRANS': 47, 'TRANS': 934} Chain breaks: 11 Chain: "C" Number of atoms: 7853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1004, 7853 Classifications: {'peptide': 1004} Link IDs: {'PTRANS': 49, 'TRANS': 954} Chain breaks: 8 Chain: "H" Number of atoms: 1669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1669 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 15, 'TRANS': 206} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "L" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1580 Classifications: {'peptide': 213} Link IDs: {'PTRANS': 14, 'TRANS': 198} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "J" Number of atoms: 1669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1669 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 15, 'TRANS': 206} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "N" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1580 Classifications: {'peptide': 213} Link IDs: {'PTRANS': 14, 'TRANS': 198} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "V" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "W" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "X" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Y" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Z" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "a" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "b" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "c" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "d" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 126 Unusual residues: {'NAG': 9} Classifications: {'undetermined': 9} Link IDs: {None: 8} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "B" 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: "C" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Time building chain proxies: 7.21, per 1000 atoms: 0.23 Number of scatterers: 30946 At special positions: 0 Unit cell: (135.875, 165.224, 243.488, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 127 16.00 O 6140 8.00 N 5038 7.00 C 19641 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=46, symmetry=0 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.14 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.04 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.04 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.04 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.04 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.04 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.05 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.05 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.04 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.04 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.04 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.04 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.04 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.04 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.02 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.04 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.04 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.04 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.14 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.04 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.03 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.08 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.04 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.04 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.04 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=1.98 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 95 " distance=2.03 Simple disulfide: pdb=" SG CYS H 147 " - pdb=" SG CYS H 203 " distance=2.03 Simple disulfide: pdb=" SG CYS L 22 " - pdb=" SG CYS L 90 " distance=2.03 Simple disulfide: pdb=" SG CYS L 138 " - pdb=" SG CYS L 197 " distance=2.03 Simple disulfide: pdb=" SG CYS J 22 " - pdb=" SG CYS J 95 " distance=2.03 Simple disulfide: pdb=" SG CYS J 147 " - pdb=" SG CYS J 203 " distance=2.03 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 90 " distance=2.03 Simple disulfide: pdb=" SG CYS N 138 " - pdb=" SG CYS N 197 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG B1410 " - " NAG B1411 " " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG I 1 " - " NAG I 2 " " NAG K 1 " - " NAG K 2 " " NAG M 1 " - " NAG M 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG V 1 " - " NAG V 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " " NAG Y 1 " - " NAG Y 2 " " NAG Z 1 " - " NAG Z 2 " " NAG a 1 " - " NAG a 2 " " NAG b 1 " - " NAG b 2 " " NAG c 1 " - " NAG c 2 " " NAG d 1 " - " NAG d 2 " NAG-ASN " NAG A1401 " - " ASN A 61 " " NAG A1402 " - " ASN A 122 " " NAG A1403 " - " ASN A 165 " " NAG A1404 " - " ASN A 234 " " NAG A1405 " - " ASN A 282 " " NAG A1406 " - " ASN A 603 " " NAG A1407 " - " ASN A 616 " " NAG A1408 " - " ASN A 657 " " NAG A1409 " - " ASN A 709 " " NAG B1401 " - " ASN B 61 " " NAG B1402 " - " ASN B 122 " " NAG B1403 " - " ASN B 165 " " NAG B1404 " - " ASN B 234 " " NAG B1405 " - " ASN B 282 " " NAG B1406 " - " ASN B 343 " " NAG B1407 " - " ASN B 603 " " NAG B1408 " - " ASN B 616 " " NAG B1409 " - " ASN B 657 " " NAG B1410 " - " ASN B1074 " " NAG C1401 " - " ASN C 61 " " NAG C1402 " - " ASN C 122 " " NAG C1403 " - " ASN C 165 " " NAG C1404 " - " ASN C 234 " " NAG C1405 " - " ASN C 282 " " NAG C1406 " - " ASN C 603 " " NAG C1407 " - " ASN C 616 " " NAG C1408 " - " ASN C 657 " " NAG D 1 " - " ASN A 331 " " NAG E 1 " - " ASN A 343 " " NAG F 1 " - " ASN A 717 " " NAG G 1 " - " ASN A 801 " " NAG I 1 " - " ASN A1074 " " NAG K 1 " - " ASN A1098 " " NAG M 1 " - " ASN A1134 " " NAG O 1 " - " ASN B 331 " " NAG P 1 " - " ASN B 709 " " NAG Q 1 " - " ASN B 717 " " NAG R 1 " - " ASN B 801 " " NAG S 1 " - " ASN B1098 " " NAG T 1 " - " ASN B1134 " " NAG U 1 " - " ASN C 331 " " NAG V 1 " - " ASN C 343 " " NAG W 1 " - " ASN C 709 " " NAG X 1 " - " ASN C 717 " " NAG Y 1 " - " ASN C 801 " " NAG Z 1 " - " ASN C1074 " " NAG a 1 " - " ASN C1098 " " NAG b 1 " - " ASN C1134 " " NAG c 1 " - " ASN L 96 " " NAG d 1 " - " ASN N 96 " Time building additional restraints: 2.87 Conformation dependent library (CDL) restraints added in 1.1 seconds 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7216 Finding SS restraints... Secondary structure from input PDB file: 64 helices and 65 sheets defined 19.7% alpha, 31.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.18 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 364 through 370 removed outlier: 4.074A pdb=" N LEU A 368 " --> pdb=" O ASP A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 390 removed outlier: 4.256A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ASP A 389 " --> pdb=" O LYS A 386 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 410 removed outlier: 3.625A pdb=" N ILE A 410 " --> pdb=" O VAL A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 422 removed outlier: 3.855A pdb=" N TYR A 421 " --> pdb=" O LYS A 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 443 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 754 removed outlier: 3.631A pdb=" N LEU A 754 " --> pdb=" O SER A 750 " (cutoff:3.500A) Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.772A pdb=" N ASN A 764 " --> pdb=" O CYS A 760 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU A 773 " --> pdb=" O GLY A 769 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN A 774 " --> pdb=" O ILE A 770 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL A 781 " --> pdb=" O ASN A 777 " (cutoff:3.500A) Processing helix chain 'A' and resid 811 through 815 removed outlier: 3.634A pdb=" N LYS A 814 " --> pdb=" O LYS A 811 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG A 815 " --> pdb=" O PRO A 812 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 811 through 815' Processing helix chain 'A' and resid 816 through 826 removed outlier: 3.646A pdb=" N LEU A 821 " --> pdb=" O PHE A 817 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL A 826 " --> pdb=" O LEU A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 885 removed outlier: 3.574A pdb=" N THR A 883 " --> pdb=" O ALA A 879 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 Processing helix chain 'A' and resid 912 through 918 removed outlier: 3.994A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 940 removed outlier: 3.625A pdb=" N LYS A 933 " --> pdb=" O SER A 929 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE A 934 " --> pdb=" O ALA A 930 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN A 935 " --> pdb=" O ILE A 931 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP A 936 " --> pdb=" O GLY A 932 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 964 removed outlier: 3.878A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 981 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.631A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU A 996 " --> pdb=" O GLN A 992 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLU A1017 " --> pdb=" O ILE A1013 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ALA A1020 " --> pdb=" O ALA A1016 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1146 removed outlier: 3.646A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASP A1146 " --> pdb=" O GLN A1142 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 338 through 343 Processing helix chain 'B' and resid 365 through 370 removed outlier: 3.641A pdb=" N ASN B 370 " --> pdb=" O SER B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.964A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LYS B 776 " --> pdb=" O VAL B 772 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 823 Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 913 through 918 removed outlier: 3.544A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 939 removed outlier: 3.603A pdb=" N ILE B 934 " --> pdb=" O ALA B 930 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLN B 935 " --> pdb=" O ILE B 931 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ASP B 936 " --> pdb=" O GLY B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 removed outlier: 4.010A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU B 962 " --> pdb=" O ALA B 958 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL B 963 " --> pdb=" O LEU B 959 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.372A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU B1017 " --> pdb=" O ILE B1013 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER B1021 " --> pdb=" O GLU B1017 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL B1033 " --> pdb=" O MET B1029 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1145 Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 364 through 370 removed outlier: 4.074A pdb=" N LEU C 368 " --> pdb=" O ASP C 364 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 390 removed outlier: 4.256A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ASP C 389 " --> pdb=" O LYS C 386 " (cutoff:3.500A) Processing helix chain 'C' and resid 406 through 410 removed outlier: 3.625A pdb=" N ILE C 410 " --> pdb=" O VAL C 407 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 removed outlier: 3.855A pdb=" N TYR C 421 " --> pdb=" O LYS C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 438 through 443 Processing helix chain 'C' and resid 616 through 620 removed outlier: 3.582A pdb=" N VAL C 620 " --> pdb=" O CYS C 617 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 754 removed outlier: 3.718A pdb=" N LEU C 752 " --> pdb=" O GLU C 748 " (cutoff:3.500A) Processing helix chain 'C' and resid 755 through 757 No H-bonds generated for 'chain 'C' and resid 755 through 757' Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.561A pdb=" N ILE C 770 " --> pdb=" O ALA C 766 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLN C 774 " --> pdb=" O ILE C 770 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS C 776 " --> pdb=" O VAL C 772 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.605A pdb=" N LEU C 821 " --> pdb=" O PHE C 817 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 913 through 918 Processing helix chain 'C' and resid 919 through 939 removed outlier: 3.591A pdb=" N ILE C 934 " --> pdb=" O ALA C 930 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLN C 935 " --> pdb=" O ILE C 931 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASP C 936 " --> pdb=" O GLY C 932 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 965 removed outlier: 4.355A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL C 952 " --> pdb=" O LEU C 948 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR C 961 " --> pdb=" O GLN C 957 " (cutoff:3.500A) Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 977 through 982 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.220A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG C 995 " --> pdb=" O VAL C 991 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU C 996 " --> pdb=" O GLN C 992 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA C1016 " --> pdb=" O LEU C1012 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU C1017 " --> pdb=" O ILE C1013 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1146 Processing helix chain 'H' and resid 60 through 64 Processing helix chain 'H' and resid 194 through 197 removed outlier: 3.895A pdb=" N GLY H 197 " --> pdb=" O SER H 194 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 194 through 197' Processing helix chain 'L' and resid 125 through 131 Processing helix chain 'L' and resid 185 through 192 Processing helix chain 'J' and resid 60 through 64 Processing helix chain 'J' and resid 194 through 197 removed outlier: 3.894A pdb=" N GLY J 197 " --> pdb=" O SER J 194 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 194 through 197' Processing helix chain 'N' and resid 125 through 131 Processing helix chain 'N' and resid 185 through 192 Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 30 removed outlier: 8.060A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR A 63 " --> pdb=" O VAL A 267 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL A 267 " --> pdb=" O THR A 63 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 removed outlier: 6.446A pdb=" N GLY C 566 " --> pdb=" O ASP C 574 " (cutoff:3.500A) removed outlier: 5.491A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 47 through 55 removed outlier: 3.569A pdb=" N VAL A 47 " --> pdb=" O TYR A 279 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 Processing sheet with id=AA5, first strand: chain 'A' and resid 116 through 121 removed outlier: 3.731A pdb=" N CYS A 131 " --> pdb=" O SER A 116 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N ILE A 128 " --> pdb=" O PHE A 168 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N PHE A 168 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N VAL A 130 " --> pdb=" O CYS A 166 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N CYS A 166 " --> pdb=" O VAL A 130 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLN A 134 " --> pdb=" O SER A 162 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N SER A 162 " --> pdb=" O GLN A 134 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 309 through 319 removed outlier: 6.679A pdb=" N GLU A 309 " --> pdb=" O GLY A 601 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N GLY A 601 " --> pdb=" O GLU A 309 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR A 599 " --> pdb=" O GLY A 311 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 356 through 358 removed outlier: 3.543A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 448 through 454 removed outlier: 5.843A pdb=" N TYR A 449 " --> pdb=" O PHE A 497 " (cutoff:3.500A) removed outlier: 7.874A pdb=" N PHE A 497 " --> pdb=" O TYR A 449 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N TYR A 451 " --> pdb=" O TYR A 495 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB1, first strand: chain 'A' and resid 539 through 543 removed outlier: 5.338A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N GLY A 566 " --> pdb=" O ASP A 574 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.256A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.623A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N ALA A 672 " --> pdb=" O PRO A 665 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 702 through 704 Processing sheet with id=AB4, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.589A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY A1059 " --> pdb=" O ALA A1056 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.589A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR A1076 " --> pdb=" O SER A1097 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N GLN A1106 " --> pdb=" O GLU A1111 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N GLU A1111 " --> pdb=" O GLN A1106 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.505A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 788 through 790 Processing sheet with id=AB8, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.712A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 28 through 30 removed outlier: 8.538A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N THR B 63 " --> pdb=" O VAL B 267 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL B 267 " --> pdb=" O THR B 63 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ILE B 203 " --> pdb=" O VAL B 227 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL B 227 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) removed outlier: 9.440A pdb=" N HIS B 207 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 10.075A pdb=" N LEU B 223 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 47 through 55 removed outlier: 3.649A pdb=" N VAL B 47 " --> pdb=" O TYR B 279 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 84 through 85 Processing sheet with id=AC3, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.780A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU B 117 " --> pdb=" O PHE B 106 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.573A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.421A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N SER B 316 " --> pdb=" O VAL B 595 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.673A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N CYS B 432 " --> pdb=" O LEU B 513 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 391 through 392 Processing sheet with id=AC7, first strand: chain 'B' and resid 539 through 543 Processing sheet with id=AC8, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.220A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.611A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 702 through 704 Processing sheet with id=AD1, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.542A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.542A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N THR B1076 " --> pdb=" O SER B1097 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.578A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AD5, first strand: chain 'C' and resid 28 through 31 removed outlier: 8.151A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL C 267 " --> pdb=" O THR C 63 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N TYR C 265 " --> pdb=" O PHE C 65 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU C 224 " --> pdb=" O SER C 205 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N HIS C 207 " --> pdb=" O ALA C 222 " (cutoff:3.500A) removed outlier: 10.527A pdb=" N ALA C 222 " --> pdb=" O HIS C 207 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N VAL C 36 " --> pdb=" O LEU C 223 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 48 through 55 removed outlier: 4.757A pdb=" N THR C 274 " --> pdb=" O CYS C 291 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N CYS C 291 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 128 through 131 removed outlier: 4.248A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.666A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.760A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N SER C 316 " --> pdb=" O VAL C 595 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 356 through 358 removed outlier: 3.543A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 448 through 454 removed outlier: 5.843A pdb=" N TYR C 449 " --> pdb=" O PHE C 497 " (cutoff:3.500A) removed outlier: 7.874A pdb=" N PHE C 497 " --> pdb=" O TYR C 449 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N TYR C 451 " --> pdb=" O TYR C 495 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AE3, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.230A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.535A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N SER C 691 " --> pdb=" O GLN C 675 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N ALA C 672 " --> pdb=" O PRO C 665 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.591A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY C1059 " --> pdb=" O ALA C1056 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.591A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N THR C1076 " --> pdb=" O SER C1097 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N PHE C1095 " --> pdb=" O ALA C1078 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.569A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 1120 through 1122 Processing sheet with id=AE8, first strand: chain 'H' and resid 17 through 21 removed outlier: 3.643A pdb=" N LEU H 82 " --> pdb=" O LEU H 18 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'H' and resid 37 through 39 Processing sheet with id=AF1, first strand: chain 'H' and resid 127 through 131 removed outlier: 6.081A pdb=" N TYR H 183 " --> pdb=" O ASP H 151 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'H' and resid 138 through 139 removed outlier: 6.081A pdb=" N TYR H 183 " --> pdb=" O ASP H 151 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'H' and resid 158 through 161 removed outlier: 4.323A pdb=" N TYR H 201 " --> pdb=" O VAL H 218 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'L' and resid 10 through 11 removed outlier: 6.454A pdb=" N VAL L 10 " --> pdb=" O THR L 108 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF4 Processing sheet with id=AF5, first strand: chain 'L' and resid 17 through 23 Processing sheet with id=AF6, first strand: chain 'L' and resid 47 through 51 removed outlier: 6.462A pdb=" N TRP L 37 " --> pdb=" O MET L 49 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'L' and resid 118 through 122 removed outlier: 6.160A pdb=" N TYR L 176 " --> pdb=" O ASP L 142 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'L' and resid 118 through 122 removed outlier: 6.160A pdb=" N TYR L 176 " --> pdb=" O ASP L 142 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'L' and resid 149 through 154 Processing sheet with id=AG1, first strand: chain 'J' and resid 17 through 21 removed outlier: 3.644A pdb=" N LEU J 82 " --> pdb=" O LEU J 18 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'J' and resid 37 through 39 Processing sheet with id=AG3, first strand: chain 'J' and resid 127 through 131 removed outlier: 6.081A pdb=" N TYR J 183 " --> pdb=" O ASP J 151 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'J' and resid 138 through 139 removed outlier: 6.081A pdb=" N TYR J 183 " --> pdb=" O ASP J 151 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'J' and resid 158 through 161 removed outlier: 4.323A pdb=" N TYR J 201 " --> pdb=" O VAL J 218 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'N' and resid 10 through 11 removed outlier: 6.454A pdb=" N VAL N 10 " --> pdb=" O THR N 108 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG6 Processing sheet with id=AG7, first strand: chain 'N' and resid 17 through 23 Processing sheet with id=AG8, first strand: chain 'N' and resid 47 through 51 removed outlier: 6.462A pdb=" N TRP N 37 " --> pdb=" O MET N 49 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'N' and resid 118 through 122 removed outlier: 6.160A pdb=" N TYR N 176 " --> pdb=" O ASP N 142 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'N' and resid 118 through 122 removed outlier: 6.160A pdb=" N TYR N 176 " --> pdb=" O ASP N 142 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'N' and resid 149 through 154 1175 hydrogen bonds defined for protein. 3180 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 8.82 Time building geometry restraints manager: 3.68 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 9611 1.34 - 1.46: 8173 1.46 - 1.59: 13689 1.59 - 1.72: 0 1.72 - 1.84: 158 Bond restraints: 31631 Sorted by residual: bond pdb=" N PRO J 103 " pdb=" CD PRO J 103 " ideal model delta sigma weight residual 1.473 1.536 -0.063 1.40e-02 5.10e+03 2.00e+01 bond pdb=" N PRO H 103 " pdb=" CD PRO H 103 " ideal model delta sigma weight residual 1.473 1.535 -0.062 1.40e-02 5.10e+03 1.96e+01 bond pdb=" C ARG L 56 " pdb=" N PRO L 57 " ideal model delta sigma weight residual 1.332 1.389 -0.057 1.32e-02 5.74e+03 1.90e+01 bond pdb=" N PRO C 589 " pdb=" CD PRO C 589 " ideal model delta sigma weight residual 1.473 1.533 -0.060 1.40e-02 5.10e+03 1.85e+01 bond pdb=" C ARG N 56 " pdb=" N PRO N 57 " ideal model delta sigma weight residual 1.332 1.388 -0.057 1.32e-02 5.74e+03 1.84e+01 ... (remaining 31626 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.75: 42015 2.75 - 5.49: 928 5.49 - 8.24: 79 8.24 - 10.99: 16 10.99 - 13.73: 8 Bond angle restraints: 43046 Sorted by residual: angle pdb=" N CYS C 538 " pdb=" CA CYS C 538 " pdb=" C CYS C 538 " ideal model delta sigma weight residual 110.10 100.86 9.24 1.49e+00 4.50e-01 3.85e+01 angle pdb=" N SER L 191 " pdb=" CA SER L 191 " pdb=" C SER L 191 " ideal model delta sigma weight residual 111.14 117.81 -6.67 1.08e+00 8.57e-01 3.82e+01 angle pdb=" N SER N 191 " pdb=" CA SER N 191 " pdb=" C SER N 191 " ideal model delta sigma weight residual 111.14 117.79 -6.65 1.08e+00 8.57e-01 3.79e+01 angle pdb=" N SER N 118 " pdb=" CA SER N 118 " pdb=" C SER N 118 " ideal model delta sigma weight residual 108.96 99.40 9.56 1.59e+00 3.96e-01 3.61e+01 angle pdb=" N SER L 118 " pdb=" CA SER L 118 " pdb=" C SER L 118 " ideal model delta sigma weight residual 108.96 99.40 9.56 1.59e+00 3.96e-01 3.61e+01 ... (remaining 43041 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.92: 17002 17.92 - 35.84: 1955 35.84 - 53.76: 606 53.76 - 71.69: 202 71.69 - 89.61: 57 Dihedral angle restraints: 19822 sinusoidal: 8603 harmonic: 11219 Sorted by residual: dihedral pdb=" CB CYS A 538 " pdb=" SG CYS A 538 " pdb=" SG CYS A 590 " pdb=" CB CYS A 590 " ideal model delta sinusoidal sigma weight residual 93.00 12.13 80.87 1 1.00e+01 1.00e-02 8.08e+01 dihedral pdb=" CB CYS B 391 " pdb=" SG CYS B 391 " pdb=" SG CYS B 525 " pdb=" CB CYS B 525 " ideal model delta sinusoidal sigma weight residual 93.00 19.58 73.42 1 1.00e+01 1.00e-02 6.86e+01 dihedral pdb=" CB CYS A 617 " pdb=" SG CYS A 617 " pdb=" SG CYS A 649 " pdb=" CB CYS A 649 " ideal model delta sinusoidal sigma weight residual 93.00 21.08 71.92 1 1.00e+01 1.00e-02 6.62e+01 ... (remaining 19819 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.336: 5105 0.336 - 0.672: 4 0.672 - 1.009: 3 1.009 - 1.345: 2 1.345 - 1.681: 3 Chirality restraints: 5117 Sorted by residual: chirality pdb=" C1 NAG c 2 " pdb=" O4 NAG c 1 " pdb=" C2 NAG c 2 " pdb=" O5 NAG c 2 " both_signs ideal model delta sigma weight residual False -2.40 -0.72 -1.68 2.00e-02 2.50e+03 7.06e+03 chirality pdb=" C1 NAG d 2 " pdb=" O4 NAG d 1 " pdb=" C2 NAG d 2 " pdb=" O5 NAG d 2 " both_signs ideal model delta sigma weight residual False -2.40 -0.72 -1.68 2.00e-02 2.50e+03 7.05e+03 chirality pdb=" C1 NAG B1411 " pdb=" O4 NAG B1410 " pdb=" C2 NAG B1411 " pdb=" O5 NAG B1411 " both_signs ideal model delta sigma weight residual False -2.40 -3.08 0.68 2.00e-02 2.50e+03 1.15e+03 ... (remaining 5114 not shown) Planarity restraints: 5490 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A 331 " 0.192 2.00e-02 2.50e+03 1.95e-01 4.73e+02 pdb=" CG ASN A 331 " -0.068 2.00e-02 2.50e+03 pdb=" OD1 ASN A 331 " -0.068 2.00e-02 2.50e+03 pdb=" ND2 ASN A 331 " -0.294 2.00e-02 2.50e+03 pdb=" C1 NAG D 1 " 0.238 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN C 331 " -0.108 2.00e-02 2.50e+03 1.20e-01 1.81e+02 pdb=" CG ASN C 331 " 0.041 2.00e-02 2.50e+03 pdb=" OD1 ASN C 331 " 0.025 2.00e-02 2.50e+03 pdb=" ND2 ASN C 331 " 0.190 2.00e-02 2.50e+03 pdb=" C1 NAG U 1 " -0.149 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLU J 155 " -0.062 5.00e-02 4.00e+02 9.45e-02 1.43e+01 pdb=" N PRO J 156 " 0.163 5.00e-02 4.00e+02 pdb=" CA PRO J 156 " -0.051 5.00e-02 4.00e+02 pdb=" CD PRO J 156 " -0.050 5.00e-02 4.00e+02 ... (remaining 5487 not shown) Histogram of nonbonded interaction distances: 1.98 - 2.57: 433 2.57 - 3.15: 25031 3.15 - 3.73: 45061 3.73 - 4.32: 65758 4.32 - 4.90: 109201 Nonbonded interactions: 245484 Sorted by model distance: nonbonded pdb=" NH1 ARG A 346 " pdb=" O PHE A 347 " model vdw 1.981 3.120 nonbonded pdb=" NH1 ARG C 346 " pdb=" O PHE C 347 " model vdw 1.982 3.120 nonbonded pdb=" O PRO H 14 " pdb=" OG SER H 15 " model vdw 2.020 3.040 nonbonded pdb=" O PRO J 14 " pdb=" OG SER J 15 " model vdw 2.020 3.040 nonbonded pdb=" O SER J 15 " pdb=" OE2 GLU J 16 " model vdw 2.127 3.040 ... (remaining 245479 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 27 through 441 or resid 451 through 475 or resid 487 throu \ gh 497 or resid 503 through 620 or resid 641 through 939 or resid 944 through 14 \ 08)) selection = (chain 'B' and (resid 27 through 620 or resid 641 through 826 or resid 855 throu \ gh 1408)) selection = (chain 'C' and (resid 27 through 441 or resid 451 through 475 or resid 487 throu \ gh 497 or resid 503 through 826 or resid 855 through 1408)) } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' } ncs_group { reference = chain 'H' selection = chain 'J' } ncs_group { reference = chain 'L' selection = chain 'N' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.010 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.150 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.450 Check model and map are aligned: 0.080 Set scattering table: 0.050 Process input model: 30.590 Find NCS groups from input model: 0.970 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:10.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 45.170 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7504 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 : 0.011 0.193 31751 Z= 0.513 Angle : 1.311 70.770 43360 Z= 0.665 Chirality : 0.079 1.681 5117 Planarity : 0.007 0.094 5440 Dihedral : 17.808 89.607 12468 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 21.67 Ramachandran Plot: Outliers : 1.87 % Allowed : 11.41 % Favored : 86.72 % Rotamer: Outliers : 13.35 % Allowed : 20.24 % Favored : 66.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -3.91 (0.11), residues: 3794 helix: -2.20 (0.16), residues: 703 sheet: -1.78 (0.14), residues: 1137 loop : -3.32 (0.11), residues: 1954 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A1039 TYR 0.027 0.003 TYR B1067 PHE 0.025 0.003 PHE A 898 TRP 0.025 0.003 TRP A 104 HIS 0.009 0.001 HIS A1048 Details of bonding type rmsd covalent geometry : bond 0.01132 (31631) covalent geometry : angle 1.02987 (43046) SS BOND : bond 0.02588 ( 46) SS BOND : angle 11.20059 ( 92) hydrogen bonds : bond 0.17985 ( 1089) hydrogen bonds : angle 7.58648 ( 3180) link_BETA1-4 : bond 0.04241 ( 24) link_BETA1-4 : angle 8.48590 ( 72) link_NAG-ASN : bond 0.03646 ( 50) link_NAG-ASN : angle 9.01631 ( 150) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 825 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 449 poor density : 376 time to evaluate : 1.083 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: A 81 ASN cc_start: 0.5223 (OUTLIER) cc_final: 0.5023 (m-40) REVERT: A 389 ASP cc_start: 0.5834 (OUTLIER) cc_final: 0.5557 (p0) REVERT: A 394 ASN cc_start: 0.4465 (m-40) cc_final: 0.4220 (m-40) REVERT: A 544 ASN cc_start: 0.8130 (p0) cc_final: 0.7772 (t0) REVERT: A 787 GLN cc_start: 0.8587 (OUTLIER) cc_final: 0.8216 (mp10) REVERT: A 1018 ILE cc_start: 0.9344 (OUTLIER) cc_final: 0.9040 (tp) REVERT: A 1039 ARG cc_start: 0.9166 (OUTLIER) cc_final: 0.8466 (mtp180) REVERT: B 66 HIS cc_start: 0.4867 (OUTLIER) cc_final: 0.4582 (m-70) REVERT: B 99 ASN cc_start: 0.6306 (OUTLIER) cc_final: 0.5719 (p0) REVERT: B 158 ARG cc_start: 0.4610 (mmt90) cc_final: 0.4278 (mmm160) REVERT: B 418 ILE cc_start: 0.5873 (OUTLIER) cc_final: 0.5517 (mm) REVERT: B 640 SER cc_start: 0.3866 (OUTLIER) cc_final: 0.3516 (t) REVERT: B 747 THR cc_start: 0.8309 (p) cc_final: 0.8029 (m) REVERT: B 811 LYS cc_start: 0.5777 (OUTLIER) cc_final: 0.5074 (tmtt) REVERT: B 1030 SER cc_start: 0.9440 (OUTLIER) cc_final: 0.9065 (m) REVERT: C 417 LYS cc_start: 0.2999 (OUTLIER) cc_final: 0.1837 (tmtt) REVERT: C 514 SER cc_start: 0.3711 (OUTLIER) cc_final: 0.3268 (m) REVERT: C 553 THR cc_start: 0.5446 (OUTLIER) cc_final: 0.4990 (m) REVERT: C 985 ASP cc_start: 0.6979 (p0) cc_final: 0.6773 (p0) REVERT: H 57 THR cc_start: 0.0487 (OUTLIER) cc_final: 0.0267 (t) REVERT: L 68 LYS cc_start: 0.3271 (OUTLIER) cc_final: 0.2488 (tmtm) REVERT: L 199 VAL cc_start: -0.1437 (OUTLIER) cc_final: -0.1706 (p) REVERT: J 29 ILE cc_start: -0.0191 (OUTLIER) cc_final: -0.0613 (tt) REVERT: J 85 VAL cc_start: 0.2725 (OUTLIER) cc_final: 0.2465 (t) REVERT: N 90 CYS cc_start: 0.0934 (OUTLIER) cc_final: -0.0116 (t) outliers start: 449 outliers final: 91 residues processed: 775 average time/residue: 0.4783 time to fit residues: 459.6435 Evaluate side-chains 299 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 111 poor density : 188 time to evaluate : 1.027 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 81 ASN Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 282 ASN Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 389 ASP Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 673 SER Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 746 SER Chi-restraints excluded: chain A residue 772 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 883 THR Chi-restraints excluded: chain A residue 902 MET Chi-restraints excluded: chain A residue 929 SER Chi-restraints excluded: chain A residue 951 VAL Chi-restraints excluded: chain A residue 967 SER Chi-restraints excluded: chain A residue 998 THR Chi-restraints excluded: chain A residue 1018 ILE Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1076 THR Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain A residue 1125 ASN Chi-restraints excluded: chain B residue 60 SER Chi-restraints excluded: chain B residue 66 HIS Chi-restraints excluded: chain B residue 99 ASN Chi-restraints excluded: chain B residue 116 SER Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 385 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 514 SER Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 640 SER Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 811 LYS Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1030 SER Chi-restraints excluded: chain B residue 1037 SER Chi-restraints excluded: chain B residue 1081 ILE Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 60 SER Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 155 SER Chi-restraints excluded: chain C residue 308 VAL Chi-restraints excluded: chain C residue 325 SER Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 438 SER Chi-restraints excluded: chain C residue 514 SER Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 591 SER Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 768 THR Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 929 SER Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 937 SER Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 57 THR Chi-restraints excluded: chain H residue 68 THR Chi-restraints excluded: chain H residue 89 ASP Chi-restraints excluded: chain H residue 102 TRP Chi-restraints excluded: chain H residue 123 THR Chi-restraints excluded: chain H residue 142 THR Chi-restraints excluded: chain H residue 155 GLU Chi-restraints excluded: chain H residue 207 HIS Chi-restraints excluded: chain L residue 20 ILE Chi-restraints excluded: chain L residue 68 LYS Chi-restraints excluded: chain L residue 83 GLU Chi-restraints excluded: chain L residue 90 CYS Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain L residue 152 TRP Chi-restraints excluded: chain L residue 199 VAL Chi-restraints excluded: chain J residue 13 LYS Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 85 VAL Chi-restraints excluded: chain J residue 142 THR Chi-restraints excluded: chain J residue 204 ASN Chi-restraints excluded: chain N residue 51 TYR Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain N residue 90 CYS Chi-restraints excluded: chain N residue 96 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 197 optimal weight: 6.9990 chunk 215 optimal weight: 0.9980 chunk 20 optimal weight: 4.9990 chunk 132 optimal weight: 7.9990 chunk 261 optimal weight: 0.9980 chunk 248 optimal weight: 0.8980 chunk 207 optimal weight: 3.9990 chunk 155 optimal weight: 2.9990 chunk 244 optimal weight: 8.9990 chunk 183 optimal weight: 1.9990 chunk 298 optimal weight: 4.9990 overall best weight: 1.5784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 134 GLN A 137 ASN A 188 ASN A 207 HIS A 360 ASN A 394 ASN A 422 ASN A 440 ASN A 498 GLN A 644 GLN A 690 GLN A 703 ASN A 762 GLN A 787 GLN A 856 ASN A 901 GLN A 914 ASN A 919 ASN A 926 GLN A 955 ASN A 969 ASN A 992 GLN A1101 HIS A1125 ASN A1142 GLN B 87 ASN B 115 GLN B 164 ASN B 188 ASN B 388 ASN B 422 ASN B 487 ASN B 540 ASN B 563 GLN B 703 ASN B 804 GLN B 901 GLN B 914 ASN B 919 ASN B 920 GLN B 926 GLN B 935 GLN B 992 GLN B1005 GLN B1054 GLN C 134 GLN C 207 HIS C 422 ASN C 440 ASN C 498 GLN C 501 ASN C 606 ASN C 641 ASN C 690 GLN C 703 ASN C 751 ASN C 784 GLN C 804 GLN C 901 GLN C 914 ASN C 926 GLN C 935 GLN C 969 ASN C 992 GLN C1071 GLN C1101 HIS ** H 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 60 ASN ** H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 132 ASN L 174 ASN ** L 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 1 GLN N 6 GLN N 132 ASN N 174 ASN N 192 HIS ** N 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 74 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4500 r_free = 0.4500 target = 0.209321 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.4085 r_free = 0.4085 target = 0.170682 restraints weight = 46457.571| |-----------------------------------------------------------------------------| r_work (start): 0.4070 rms_B_bonded: 2.33 r_work: 0.3708 rms_B_bonded: 2.67 restraints_weight: 0.5000 r_work (final): 0.3708 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7556 moved from start: 0.2460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 31751 Z= 0.172 Angle : 0.855 15.503 43360 Z= 0.415 Chirality : 0.052 0.578 5117 Planarity : 0.006 0.092 5440 Dihedral : 9.906 65.157 5837 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 7.65 Ramachandran Plot: Outliers : 0.45 % Allowed : 7.96 % Favored : 91.59 % Rotamer: Outliers : 6.90 % Allowed : 23.34 % Favored : 69.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.50 (0.12), residues: 3794 helix: -0.13 (0.19), residues: 701 sheet: -0.90 (0.15), residues: 1057 loop : -2.74 (0.12), residues: 2036 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG N 56 TYR 0.032 0.002 TYR H 50 PHE 0.031 0.002 PHE J 153 TRP 0.021 0.002 TRP H 34 HIS 0.007 0.001 HIS L 192 Details of bonding type rmsd covalent geometry : bond 0.00379 (31631) covalent geometry : angle 0.80468 (43046) SS BOND : bond 0.00540 ( 46) SS BOND : angle 1.98352 ( 92) hydrogen bonds : bond 0.04919 ( 1089) hydrogen bonds : angle 5.85444 ( 3180) link_BETA1-4 : bond 0.01062 ( 24) link_BETA1-4 : angle 3.30000 ( 72) link_NAG-ASN : bond 0.00761 ( 50) link_NAG-ASN : angle 4.24216 ( 150) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 451 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 232 poor density : 219 time to evaluate : 1.089 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 66 HIS cc_start: 0.3165 (OUTLIER) cc_final: 0.2284 (m-70) REVERT: A 97 LYS cc_start: 0.4750 (OUTLIER) cc_final: 0.4317 (pmtt) REVERT: A 202 LYS cc_start: 0.7481 (OUTLIER) cc_final: 0.6864 (ttmm) REVERT: A 544 ASN cc_start: 0.8250 (p0) cc_final: 0.7949 (t0) REVERT: B 52 GLN cc_start: 0.8513 (OUTLIER) cc_final: 0.7831 (tp40) REVERT: B 99 ASN cc_start: 0.6396 (OUTLIER) cc_final: 0.5735 (p0) REVERT: B 158 ARG cc_start: 0.4953 (OUTLIER) cc_final: 0.4521 (mmm160) REVERT: B 473 TYR cc_start: 0.0546 (OUTLIER) cc_final: 0.0343 (m-10) REVERT: B 747 THR cc_start: 0.8308 (p) cc_final: 0.8050 (m) REVERT: B 867 ASP cc_start: 0.7366 (p0) cc_final: 0.7133 (p0) REVERT: C 53 ASP cc_start: 0.5282 (t70) cc_final: 0.5043 (t0) REVERT: C 153 MET cc_start: 0.4377 (OUTLIER) cc_final: 0.3956 (tmm) REVERT: C 417 LYS cc_start: 0.3334 (OUTLIER) cc_final: 0.1980 (tppt) REVERT: C 985 ASP cc_start: 0.7108 (OUTLIER) cc_final: 0.6828 (p0) REVERT: C 1017 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7832 (tt0) REVERT: H 17 THR cc_start: 0.1424 (OUTLIER) cc_final: 0.0897 (p) REVERT: H 64 LYS cc_start: 0.3371 (tptt) cc_final: 0.2031 (mttm) REVERT: L 49 MET cc_start: 0.1456 (mmm) cc_final: 0.0540 (tpt) REVERT: L 148 VAL cc_start: 0.0720 (m) cc_final: 0.0508 (t) REVERT: L 199 VAL cc_start: -0.0297 (OUTLIER) cc_final: -0.0618 (p) outliers start: 232 outliers final: 98 residues processed: 425 average time/residue: 0.4327 time to fit residues: 233.3656 Evaluate side-chains 278 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 111 poor density : 167 time to evaluate : 1.112 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 63 THR Chi-restraints excluded: chain A residue 66 HIS Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 97 LYS Chi-restraints excluded: chain A residue 202 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 603 ASN Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 883 THR Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 99 ASN Chi-restraints excluded: chain B residue 116 SER Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 158 ARG Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 473 TYR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 555 SER Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 868 GLU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 985 ASP Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 86 PHE Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 318 PHE Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 327 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 375 SER Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 417 LYS Chi-restraints excluded: chain C residue 472 ILE Chi-restraints excluded: chain C residue 500 THR Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 975 SER Chi-restraints excluded: chain C residue 985 ASP Chi-restraints excluded: chain C residue 1017 GLU Chi-restraints excluded: chain C residue 1050 MET Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1125 ASN Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 102 TRP Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 142 THR Chi-restraints excluded: chain H residue 214 VAL Chi-restraints excluded: chain L residue 20 ILE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 98 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain L residue 191 SER Chi-restraints excluded: chain L residue 199 VAL Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 68 THR Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 98 LEU Chi-restraints excluded: chain J residue 210 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 76 THR Chi-restraints excluded: chain N residue 98 THR Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 199 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 136 optimal weight: 7.9990 chunk 216 optimal weight: 8.9990 chunk 41 optimal weight: 20.0000 chunk 319 optimal weight: 0.0060 chunk 329 optimal weight: 20.0000 chunk 14 optimal weight: 30.0000 chunk 160 optimal weight: 7.9990 chunk 212 optimal weight: 10.0000 chunk 301 optimal weight: 3.9990 chunk 167 optimal weight: 0.1980 chunk 7 optimal weight: 1.9990 overall best weight: 2.8402 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 655 HIS A 762 GLN A1011 GLN B 99 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 207 HIS C 239 GLN C 501 ASN C 613 GLN ** H 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 162 ASN L 39 GLN L 192 HIS L 201 HIS ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 39 GLN ** N 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4460 r_free = 0.4460 target = 0.208694 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.4005 r_free = 0.4005 target = 0.166793 restraints weight = 46012.199| |-----------------------------------------------------------------------------| r_work (start): 0.3982 rms_B_bonded: 2.47 r_work: 0.3315 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work (final): 0.3315 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8070 moved from start: 0.3355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.075 31751 Z= 0.213 Angle : 0.834 15.147 43360 Z= 0.400 Chirality : 0.052 0.639 5117 Planarity : 0.005 0.055 5440 Dihedral : 8.837 59.946 5729 Min Nonbonded Distance : 2.284 Molprobity Statistics. All-atom Clashscore : 7.14 Ramachandran Plot: Outliers : 0.40 % Allowed : 8.12 % Favored : 91.49 % Rotamer: Outliers : 6.45 % Allowed : 23.48 % Favored : 70.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.90 (0.13), residues: 3794 helix: 0.48 (0.20), residues: 702 sheet: -0.64 (0.15), residues: 1070 loop : -2.34 (0.12), residues: 2022 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG C 237 TYR 0.021 0.002 TYR C1067 PHE 0.027 0.002 PHE J 153 TRP 0.012 0.002 TRP J 102 HIS 0.006 0.001 HIS B1048 Details of bonding type rmsd covalent geometry : bond 0.00490 (31631) covalent geometry : angle 0.78863 (43046) SS BOND : bond 0.00488 ( 46) SS BOND : angle 2.07700 ( 92) hydrogen bonds : bond 0.05193 ( 1089) hydrogen bonds : angle 5.52991 ( 3180) link_BETA1-4 : bond 0.01033 ( 24) link_BETA1-4 : angle 2.90900 ( 72) link_NAG-ASN : bond 0.00667 ( 50) link_NAG-ASN : angle 4.00608 ( 150) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 412 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 217 poor density : 195 time to evaluate : 1.164 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "SER H 120 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "SER J 120 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: A 164 ASN cc_start: 0.3142 (OUTLIER) cc_final: 0.2942 (t0) REVERT: A 229 LEU cc_start: 0.4984 (OUTLIER) cc_final: 0.4575 (pp) REVERT: A 569 ILE cc_start: 0.7977 (OUTLIER) cc_final: 0.7578 (mt) REVERT: A 583 GLU cc_start: 0.7242 (OUTLIER) cc_final: 0.6957 (mp0) REVERT: A 975 SER cc_start: 0.8879 (OUTLIER) cc_final: 0.8558 (p) REVERT: B 52 GLN cc_start: 0.8650 (OUTLIER) cc_final: 0.7969 (tp40) REVERT: B 99 ASN cc_start: 0.6940 (OUTLIER) cc_final: 0.6197 (p0) REVERT: B 156 GLU cc_start: 0.5965 (mp0) cc_final: 0.5654 (mp0) REVERT: B 158 ARG cc_start: 0.5728 (mmt90) cc_final: 0.4646 (mmm160) REVERT: B 214 ARG cc_start: 0.2075 (OUTLIER) cc_final: 0.0682 (mtp180) REVERT: B 360 ASN cc_start: 0.6678 (t0) cc_final: 0.6142 (m110) REVERT: B 571 ASP cc_start: 0.5814 (p0) cc_final: 0.5575 (p0) REVERT: B 1074 ASN cc_start: 0.8229 (p0) cc_final: 0.8024 (p0) REVERT: C 32 PHE cc_start: 0.7798 (m-80) cc_final: 0.7563 (m-10) REVERT: C 153 MET cc_start: 0.4050 (OUTLIER) cc_final: 0.3729 (tmm) REVERT: C 160 TYR cc_start: 0.5500 (p90) cc_final: 0.5291 (p90) REVERT: C 269 TYR cc_start: 0.7144 (m-80) cc_final: 0.6206 (m-80) REVERT: C 518 LEU cc_start: 0.3926 (OUTLIER) cc_final: 0.3436 (mt) REVERT: C 567 ARG cc_start: 0.7961 (OUTLIER) cc_final: 0.7647 (mtt-85) REVERT: C 964 LYS cc_start: 0.8939 (OUTLIER) cc_final: 0.8717 (mtmm) REVERT: C 985 ASP cc_start: 0.7486 (OUTLIER) cc_final: 0.6969 (p0) REVERT: H 17 THR cc_start: 0.1909 (OUTLIER) cc_final: 0.1385 (p) REVERT: H 64 LYS cc_start: 0.3184 (tptt) cc_final: 0.1760 (mtpp) REVERT: H 76 LYS cc_start: 0.4292 (mtmt) cc_final: 0.3392 (tppt) REVERT: H 212 THR cc_start: 0.1248 (OUTLIER) cc_final: 0.0977 (m) REVERT: L 49 MET cc_start: 0.1934 (mmm) cc_final: 0.0765 (tmm) REVERT: L 50 ILE cc_start: 0.2429 (OUTLIER) cc_final: 0.2138 (pp) REVERT: L 199 VAL cc_start: -0.0575 (OUTLIER) cc_final: -0.0906 (p) REVERT: N 38 TYR cc_start: 0.3004 (m-80) cc_final: 0.2340 (m-80) outliers start: 217 outliers final: 111 residues processed: 387 average time/residue: 0.4650 time to fit residues: 225.7513 Evaluate side-chains 295 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 128 poor density : 167 time to evaluate : 1.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 195 LYS Chi-restraints excluded: chain A residue 202 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 583 GLU Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 746 SER Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 937 SER Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 991 VAL Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 99 ASN Chi-restraints excluded: chain B residue 116 SER Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 534 VAL Chi-restraints excluded: chain B residue 555 SER Chi-restraints excluded: chain B residue 576 VAL Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 640 SER Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 868 GLU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1100 THR Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 86 PHE Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 327 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 472 ILE Chi-restraints excluded: chain C residue 500 THR Chi-restraints excluded: chain C residue 518 LEU Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 567 ARG Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 964 LYS Chi-restraints excluded: chain C residue 985 ASP Chi-restraints excluded: chain C residue 1050 MET Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1125 ASN Chi-restraints excluded: chain C residue 1126 CYS Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 81 LYS Chi-restraints excluded: chain H residue 102 TRP Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 142 THR Chi-restraints excluded: chain H residue 212 THR Chi-restraints excluded: chain L residue 20 ILE Chi-restraints excluded: chain L residue 50 ILE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 98 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain L residue 163 VAL Chi-restraints excluded: chain L residue 180 SER Chi-restraints excluded: chain L residue 199 VAL Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 120 SER Chi-restraints excluded: chain J residue 123 THR Chi-restraints excluded: chain J residue 142 THR Chi-restraints excluded: chain J residue 189 VAL Chi-restraints excluded: chain J residue 210 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 76 THR Chi-restraints excluded: chain N residue 98 THR Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 166 THR Chi-restraints excluded: chain N residue 199 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 278 optimal weight: 2.9990 chunk 233 optimal weight: 7.9990 chunk 207 optimal weight: 10.0000 chunk 345 optimal weight: 0.6980 chunk 283 optimal weight: 3.9990 chunk 56 optimal weight: 1.9990 chunk 51 optimal weight: 6.9990 chunk 242 optimal weight: 0.6980 chunk 26 optimal weight: 2.9990 chunk 7 optimal weight: 0.0270 chunk 110 optimal weight: 7.9990 overall best weight: 1.2842 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 115 GLN A 540 ASN A 542 ASN A 762 GLN B 414 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 239 GLN C 613 GLN H 207 HIS L 6 GLN ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 162 ASN ** N 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4470 r_free = 0.4470 target = 0.209009 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.4036 r_free = 0.4036 target = 0.168761 restraints weight = 45818.417| |-----------------------------------------------------------------------------| r_work (start): 0.4013 rms_B_bonded: 2.37 r_work: 0.3349 rms_B_bonded: 2.99 restraints_weight: 0.5000 r_work (final): 0.3349 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8032 moved from start: 0.3724 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 31751 Z= 0.132 Angle : 0.731 17.109 43360 Z= 0.348 Chirality : 0.049 0.681 5117 Planarity : 0.004 0.050 5440 Dihedral : 8.107 59.781 5716 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 6.49 Ramachandran Plot: Outliers : 0.37 % Allowed : 6.67 % Favored : 92.96 % Rotamer: Outliers : 5.05 % Allowed : 24.49 % Favored : 70.45 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.52 (0.13), residues: 3794 helix: 0.86 (0.21), residues: 705 sheet: -0.51 (0.15), residues: 1124 loop : -2.08 (0.13), residues: 1965 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG C 237 TYR 0.019 0.001 TYR J 33 PHE 0.018 0.001 PHE A 238 TRP 0.012 0.001 TRP J 102 HIS 0.004 0.001 HIS H 207 Details of bonding type rmsd covalent geometry : bond 0.00295 (31631) covalent geometry : angle 0.68469 (43046) SS BOND : bond 0.00404 ( 46) SS BOND : angle 1.77581 ( 92) hydrogen bonds : bond 0.03980 ( 1089) hydrogen bonds : angle 5.24442 ( 3180) link_BETA1-4 : bond 0.00934 ( 24) link_BETA1-4 : angle 2.70585 ( 72) link_NAG-ASN : bond 0.00807 ( 50) link_NAG-ASN : angle 3.80380 ( 150) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 354 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 170 poor density : 184 time to evaluate : 0.982 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "SER H 120 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 140 PHE cc_start: 0.5162 (p90) cc_final: 0.4369 (p90) REVERT: A 993 ILE cc_start: 0.8908 (OUTLIER) cc_final: 0.8678 (mm) REVERT: A 1002 GLN cc_start: 0.8458 (tp40) cc_final: 0.8253 (tp40) REVERT: B 52 GLN cc_start: 0.8643 (OUTLIER) cc_final: 0.7995 (tp40) REVERT: B 99 ASN cc_start: 0.6716 (OUTLIER) cc_final: 0.6036 (p0) REVERT: B 158 ARG cc_start: 0.5653 (mmt90) cc_final: 0.4647 (mmm160) REVERT: B 360 ASN cc_start: 0.6660 (t0) cc_final: 0.6167 (m-40) REVERT: B 414 GLN cc_start: 0.4370 (OUTLIER) cc_final: 0.3785 (mt0) REVERT: B 464 PHE cc_start: 0.5282 (OUTLIER) cc_final: 0.5064 (t80) REVERT: B 565 PHE cc_start: 0.7905 (OUTLIER) cc_final: 0.7687 (p90) REVERT: B 586 ASP cc_start: 0.7793 (t0) cc_final: 0.7514 (t0) REVERT: B 697 MET cc_start: 0.8858 (ptm) cc_final: 0.8482 (ptm) REVERT: B 746 SER cc_start: 0.7889 (OUTLIER) cc_final: 0.7659 (p) REVERT: B 981 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.8004 (tp) REVERT: B 994 ASP cc_start: 0.8154 (t70) cc_final: 0.7753 (t0) REVERT: C 32 PHE cc_start: 0.7686 (m-80) cc_final: 0.7431 (m-10) REVERT: C 195 LYS cc_start: 0.7359 (ptmt) cc_final: 0.7124 (ttpt) REVERT: C 269 TYR cc_start: 0.7106 (m-80) cc_final: 0.6239 (m-80) REVERT: C 518 LEU cc_start: 0.4049 (OUTLIER) cc_final: 0.3613 (mp) REVERT: C 567 ARG cc_start: 0.8016 (OUTLIER) cc_final: 0.7522 (mtt-85) REVERT: C 571 ASP cc_start: 0.5702 (m-30) cc_final: 0.5453 (t0) REVERT: C 778 THR cc_start: 0.9538 (OUTLIER) cc_final: 0.9286 (m) REVERT: H 64 LYS cc_start: 0.3004 (tptt) cc_final: 0.1713 (mtpp) REVERT: H 76 LYS cc_start: 0.4092 (mtmt) cc_final: 0.3219 (tppt) REVERT: H 109 ILE cc_start: 0.4993 (OUTLIER) cc_final: 0.4042 (mt) REVERT: L 6 GLN cc_start: 0.3487 (OUTLIER) cc_final: 0.2576 (tt0) REVERT: L 49 MET cc_start: 0.1906 (mmm) cc_final: 0.0749 (tmm) REVERT: L 68 LYS cc_start: 0.2672 (OUTLIER) cc_final: 0.1672 (tmtm) REVERT: L 148 VAL cc_start: 0.1262 (m) cc_final: 0.0768 (t) REVERT: L 199 VAL cc_start: -0.0515 (OUTLIER) cc_final: -0.0930 (p) REVERT: J 138 THR cc_start: 0.1833 (OUTLIER) cc_final: 0.1337 (t) REVERT: N 1 GLN cc_start: 0.3253 (OUTLIER) cc_final: 0.2987 (pp30) REVERT: N 81 GLN cc_start: 0.1049 (OUTLIER) cc_final: 0.0424 (mp-120) REVERT: N 91 SER cc_start: -0.0739 (OUTLIER) cc_final: -0.1243 (m) outliers start: 170 outliers final: 86 residues processed: 337 average time/residue: 0.4654 time to fit residues: 195.4390 Evaluate side-chains 268 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 163 time to evaluate : 0.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 99 ASN Chi-restraints excluded: chain B residue 116 SER Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 168 PHE Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 414 GLN Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 555 SER Chi-restraints excluded: chain B residue 565 PHE Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 868 GLU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 981 LEU Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 472 ILE Chi-restraints excluded: chain C residue 500 THR Chi-restraints excluded: chain C residue 518 LEU Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 567 ARG Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 974 SER Chi-restraints excluded: chain C residue 977 LEU Chi-restraints excluded: chain C residue 985 ASP Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 102 TRP Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 124 LYS Chi-restraints excluded: chain L residue 6 GLN Chi-restraints excluded: chain L residue 20 ILE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 68 LYS Chi-restraints excluded: chain L residue 98 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain L residue 180 SER Chi-restraints excluded: chain L residue 199 VAL Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 70 SER Chi-restraints excluded: chain J residue 71 VAL Chi-restraints excluded: chain J residue 138 THR Chi-restraints excluded: chain N residue 1 GLN Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 76 THR Chi-restraints excluded: chain N residue 81 GLN Chi-restraints excluded: chain N residue 91 SER Chi-restraints excluded: chain N residue 98 THR Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 199 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 218 optimal weight: 0.6980 chunk 349 optimal weight: 20.0000 chunk 54 optimal weight: 9.9990 chunk 248 optimal weight: 1.9990 chunk 311 optimal weight: 7.9990 chunk 19 optimal weight: 10.0000 chunk 179 optimal weight: 4.9990 chunk 314 optimal weight: 40.0000 chunk 161 optimal weight: 0.9990 chunk 185 optimal weight: 4.9990 chunk 214 optimal weight: 20.0000 overall best weight: 2.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 81 ASN A 394 ASN A 824 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 239 GLN C 613 GLN H 178 GLN ** J 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4448 r_free = 0.4448 target = 0.206999 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.4016 r_free = 0.4016 target = 0.167212 restraints weight = 45709.282| |-----------------------------------------------------------------------------| r_work (start): 0.4000 rms_B_bonded: 2.35 r_work: 0.3640 rms_B_bonded: 2.72 restraints_weight: 0.5000 r_work: 0.3502 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.3502 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7807 moved from start: 0.4042 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 31751 Z= 0.187 Angle : 0.781 21.884 43360 Z= 0.370 Chirality : 0.051 0.657 5117 Planarity : 0.005 0.050 5440 Dihedral : 8.073 59.205 5711 Min Nonbonded Distance : 2.386 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.37 % Allowed : 7.80 % Favored : 91.83 % Rotamer: Outliers : 5.35 % Allowed : 24.29 % Favored : 70.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.44 (0.13), residues: 3794 helix: 0.89 (0.21), residues: 697 sheet: -0.37 (0.15), residues: 1091 loop : -2.04 (0.13), residues: 2006 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG C 214 TYR 0.021 0.002 TYR C1067 PHE 0.023 0.002 PHE A 238 TRP 0.015 0.001 TRP J 102 HIS 0.008 0.001 HIS H 207 Details of bonding type rmsd covalent geometry : bond 0.00451 (31631) covalent geometry : angle 0.73299 (43046) SS BOND : bond 0.00490 ( 46) SS BOND : angle 2.01748 ( 92) hydrogen bonds : bond 0.04769 ( 1089) hydrogen bonds : angle 5.30527 ( 3180) link_BETA1-4 : bond 0.00779 ( 24) link_BETA1-4 : angle 2.68113 ( 72) link_NAG-ASN : bond 0.00531 ( 50) link_NAG-ASN : angle 4.00378 ( 150) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 365 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 180 poor density : 185 time to evaluate : 1.123 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "SER H 120 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "SER J 120 " (corrupted residue). Skipping it. REVERT: A 140 PHE cc_start: 0.5363 (OUTLIER) cc_final: 0.4642 (p90) REVERT: A 569 ILE cc_start: 0.8297 (OUTLIER) cc_final: 0.7948 (mt) REVERT: A 993 ILE cc_start: 0.9164 (OUTLIER) cc_final: 0.8918 (mm) REVERT: B 52 GLN cc_start: 0.8779 (OUTLIER) cc_final: 0.8127 (tp40) REVERT: B 99 ASN cc_start: 0.6499 (OUTLIER) cc_final: 0.6060 (p0) REVERT: B 158 ARG cc_start: 0.5337 (mmt90) cc_final: 0.4799 (mmm160) REVERT: B 214 ARG cc_start: 0.2676 (OUTLIER) cc_final: 0.0743 (pmt-80) REVERT: B 414 GLN cc_start: 0.4547 (OUTLIER) cc_final: 0.3693 (pm20) REVERT: B 811 LYS cc_start: 0.6401 (OUTLIER) cc_final: 0.5485 (tmtt) REVERT: B 1045 LYS cc_start: 0.9181 (OUTLIER) cc_final: 0.8956 (ttpt) REVERT: C 195 LYS cc_start: 0.7238 (ptmt) cc_final: 0.6989 (ttpt) REVERT: C 269 TYR cc_start: 0.7120 (m-80) cc_final: 0.6475 (m-80) REVERT: C 518 LEU cc_start: 0.3801 (OUTLIER) cc_final: 0.3452 (mt) REVERT: C 567 ARG cc_start: 0.8223 (OUTLIER) cc_final: 0.7711 (mtt-85) REVERT: C 985 ASP cc_start: 0.7607 (OUTLIER) cc_final: 0.7242 (p0) REVERT: H 6 GLU cc_start: 0.0252 (OUTLIER) cc_final: -0.1152 (tp30) REVERT: H 64 LYS cc_start: 0.3400 (tptt) cc_final: 0.1944 (mttp) REVERT: H 109 ILE cc_start: 0.5257 (OUTLIER) cc_final: 0.4061 (mt) REVERT: H 115 MET cc_start: 0.4206 (OUTLIER) cc_final: 0.2900 (mpt) REVERT: H 212 THR cc_start: 0.1146 (OUTLIER) cc_final: 0.0779 (m) REVERT: L 49 MET cc_start: 0.2005 (mmm) cc_final: 0.0765 (tmm) REVERT: L 199 VAL cc_start: 0.0228 (OUTLIER) cc_final: -0.0058 (p) REVERT: J 104 LEU cc_start: 0.1887 (OUTLIER) cc_final: 0.1581 (tp) REVERT: N 27 SER cc_start: 0.0617 (OUTLIER) cc_final: 0.0056 (t) REVERT: N 81 GLN cc_start: 0.1326 (OUTLIER) cc_final: 0.0515 (mp-120) REVERT: N 91 SER cc_start: 0.1129 (OUTLIER) cc_final: 0.0887 (m) REVERT: N 165 THR cc_start: 0.0152 (OUTLIER) cc_final: -0.0169 (p) outliers start: 180 outliers final: 109 residues processed: 340 average time/residue: 0.4631 time to fit residues: 197.1061 Evaluate side-chains 301 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 131 poor density : 170 time to evaluate : 1.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 202 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 641 ASN Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 746 SER Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 937 SER Chi-restraints excluded: chain A residue 993 ILE Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 99 ASN Chi-restraints excluded: chain B residue 116 SER Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 168 PHE Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 375 SER Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 414 GLN Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 555 SER Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 640 SER Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 747 THR Chi-restraints excluded: chain B residue 811 LYS Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 868 GLU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1045 LYS Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 271 GLN Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 327 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 472 ILE Chi-restraints excluded: chain C residue 500 THR Chi-restraints excluded: chain C residue 518 LEU Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 567 ARG Chi-restraints excluded: chain C residue 569 ILE Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 974 SER Chi-restraints excluded: chain C residue 977 LEU Chi-restraints excluded: chain C residue 985 ASP Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1045 LYS Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 81 LYS Chi-restraints excluded: chain H residue 102 TRP Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 212 THR Chi-restraints excluded: chain L residue 20 ILE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 98 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain L residue 180 SER Chi-restraints excluded: chain L residue 199 VAL Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 71 VAL Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain J residue 120 SER Chi-restraints excluded: chain J residue 142 THR Chi-restraints excluded: chain J residue 189 VAL Chi-restraints excluded: chain J residue 205 VAL Chi-restraints excluded: chain N residue 27 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 76 THR Chi-restraints excluded: chain N residue 81 GLN Chi-restraints excluded: chain N residue 91 SER Chi-restraints excluded: chain N residue 98 THR Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 199 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 259 optimal weight: 0.0980 chunk 7 optimal weight: 6.9990 chunk 257 optimal weight: 6.9990 chunk 39 optimal weight: 5.9990 chunk 250 optimal weight: 1.9990 chunk 337 optimal weight: 6.9990 chunk 222 optimal weight: 5.9990 chunk 2 optimal weight: 10.0000 chunk 309 optimal weight: 30.0000 chunk 143 optimal weight: 9.9990 chunk 350 optimal weight: 20.0000 overall best weight: 4.2188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 188 ASN A 762 GLN A 955 ASN B 414 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 655 HIS B 658 ASN B 804 GLN B 935 GLN C 30 ASN C 218 GLN C 239 GLN C 613 GLN ** H 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4416 r_free = 0.4416 target = 0.204232 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3938 r_free = 0.3938 target = 0.160946 restraints weight = 45583.454| |-----------------------------------------------------------------------------| r_work (start): 0.3913 rms_B_bonded: 2.37 r_work: 0.3267 rms_B_bonded: 3.02 restraints_weight: 0.5000 r_work (final): 0.3267 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8115 moved from start: 0.4526 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.110 31751 Z= 0.260 Angle : 0.831 16.977 43360 Z= 0.397 Chirality : 0.054 0.709 5117 Planarity : 0.005 0.067 5440 Dihedral : 8.572 59.994 5709 Min Nonbonded Distance : 2.372 Molprobity Statistics. All-atom Clashscore : 7.62 Ramachandran Plot: Outliers : 0.34 % Allowed : 7.88 % Favored : 91.78 % Rotamer: Outliers : 6.27 % Allowed : 23.42 % Favored : 70.30 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.53 (0.13), residues: 3794 helix: 0.68 (0.20), residues: 699 sheet: -0.43 (0.15), residues: 1081 loop : -2.04 (0.13), residues: 2014 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG C 214 TYR 0.026 0.002 TYR N 38 PHE 0.024 0.002 PHE A 238 TRP 0.017 0.002 TRP J 102 HIS 0.009 0.002 HIS B1048 Details of bonding type rmsd covalent geometry : bond 0.00642 (31631) covalent geometry : angle 0.78713 (43046) SS BOND : bond 0.00549 ( 46) SS BOND : angle 2.10720 ( 92) hydrogen bonds : bond 0.05517 ( 1089) hydrogen bonds : angle 5.48046 ( 3180) link_BETA1-4 : bond 0.00805 ( 24) link_BETA1-4 : angle 2.74626 ( 72) link_NAG-ASN : bond 0.00601 ( 50) link_NAG-ASN : angle 3.90375 ( 150) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 396 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 211 poor density : 185 time to evaluate : 1.119 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 TARDY: cannot create tardy model for: "SER H 120 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 140 PHE cc_start: 0.5793 (OUTLIER) cc_final: 0.4836 (p90) REVERT: A 195 LYS cc_start: 0.7209 (OUTLIER) cc_final: 0.6727 (ptpt) REVERT: A 569 ILE cc_start: 0.8308 (OUTLIER) cc_final: 0.7974 (mt) REVERT: B 52 GLN cc_start: 0.8678 (OUTLIER) cc_final: 0.8005 (tp40) REVERT: B 117 LEU cc_start: 0.8088 (OUTLIER) cc_final: 0.7715 (tp) REVERT: B 158 ARG cc_start: 0.5568 (mmt90) cc_final: 0.4676 (mmm160) REVERT: B 459 SER cc_start: 0.4285 (OUTLIER) cc_final: 0.4063 (t) REVERT: B 811 LYS cc_start: 0.6392 (OUTLIER) cc_final: 0.5966 (mmtm) REVERT: B 1045 LYS cc_start: 0.9127 (OUTLIER) cc_final: 0.8924 (ttpt) REVERT: C 41 LYS cc_start: 0.7800 (OUTLIER) cc_final: 0.7594 (mmmt) REVERT: C 195 LYS cc_start: 0.7297 (ptmt) cc_final: 0.7044 (ttpt) REVERT: C 472 ILE cc_start: 0.2321 (OUTLIER) cc_final: 0.1357 (mp) REVERT: C 567 ARG cc_start: 0.8457 (OUTLIER) cc_final: 0.7850 (mtt-85) REVERT: C 985 ASP cc_start: 0.7879 (OUTLIER) cc_final: 0.7654 (p0) REVERT: C 1045 LYS cc_start: 0.8857 (OUTLIER) cc_final: 0.8516 (tttm) REVERT: H 6 GLU cc_start: 0.0733 (OUTLIER) cc_final: -0.1103 (tp30) REVERT: H 115 MET cc_start: 0.3202 (OUTLIER) cc_final: 0.1916 (mpt) REVERT: H 212 THR cc_start: 0.1396 (OUTLIER) cc_final: 0.1023 (m) REVERT: L 6 GLN cc_start: 0.3245 (OUTLIER) cc_final: 0.2593 (tt0) REVERT: L 49 MET cc_start: 0.2119 (mmm) cc_final: 0.0948 (tmm) REVERT: L 68 LYS cc_start: 0.2467 (OUTLIER) cc_final: 0.1702 (tttp) outliers start: 211 outliers final: 137 residues processed: 368 average time/residue: 0.4523 time to fit residues: 210.0389 Evaluate side-chains 313 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 155 poor density : 158 time to evaluate : 1.057 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 195 LYS Chi-restraints excluded: chain A residue 202 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 315 THR Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 539 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 602 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 641 ASN Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 746 SER Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 929 SER Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 937 SER Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 116 SER Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 168 PHE Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 375 SER Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 414 GLN Chi-restraints excluded: chain B residue 417 LYS Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 459 SER Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 555 SER Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 640 SER Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 747 THR Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 811 LYS Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 868 GLU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1045 LYS Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1100 THR Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1128 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 271 GLN Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 327 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 472 ILE Chi-restraints excluded: chain C residue 500 THR Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 567 ARG Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 974 SER Chi-restraints excluded: chain C residue 977 LEU Chi-restraints excluded: chain C residue 985 ASP Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1045 LYS Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 81 LYS Chi-restraints excluded: chain H residue 102 TRP Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 124 LYS Chi-restraints excluded: chain H residue 142 THR Chi-restraints excluded: chain H residue 212 THR Chi-restraints excluded: chain L residue 6 GLN Chi-restraints excluded: chain L residue 20 ILE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 68 LYS Chi-restraints excluded: chain L residue 98 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain L residue 180 SER Chi-restraints excluded: chain J residue 12 VAL Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 71 VAL Chi-restraints excluded: chain J residue 123 THR Chi-restraints excluded: chain J residue 142 THR Chi-restraints excluded: chain J residue 172 THR Chi-restraints excluded: chain J residue 189 VAL Chi-restraints excluded: chain J residue 205 VAL Chi-restraints excluded: chain N residue 27 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 76 THR Chi-restraints excluded: chain N residue 98 THR Chi-restraints excluded: chain N residue 155 ASP Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 199 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 26 optimal weight: 3.9990 chunk 317 optimal weight: 50.0000 chunk 24 optimal weight: 6.9990 chunk 310 optimal weight: 8.9990 chunk 353 optimal weight: 0.0770 chunk 303 optimal weight: 6.9990 chunk 123 optimal weight: 0.9990 chunk 201 optimal weight: 0.7980 chunk 356 optimal weight: 10.0000 chunk 269 optimal weight: 5.9990 chunk 22 optimal weight: 0.7980 overall best weight: 1.3342 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 81 ASN A 188 ASN A 207 HIS A 955 ASN A1113 GLN B 414 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 239 GLN C 613 GLN C1005 GLN H 39 GLN ** J 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4441 r_free = 0.4441 target = 0.206752 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3988 r_free = 0.3988 target = 0.165437 restraints weight = 45808.780| |-----------------------------------------------------------------------------| r_work (start): 0.3966 rms_B_bonded: 2.31 r_work: 0.3357 rms_B_bonded: 2.87 restraints_weight: 0.5000 r_work (final): 0.3357 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8023 moved from start: 0.4701 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 31751 Z= 0.132 Angle : 0.714 13.897 43360 Z= 0.341 Chirality : 0.048 0.596 5117 Planarity : 0.004 0.057 5440 Dihedral : 7.986 59.423 5706 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.26 % Allowed : 7.09 % Favored : 92.65 % Rotamer: Outliers : 4.31 % Allowed : 25.54 % Favored : 70.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.28 (0.13), residues: 3794 helix: 1.06 (0.21), residues: 697 sheet: -0.24 (0.15), residues: 1096 loop : -1.97 (0.13), residues: 2001 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG C 214 TYR 0.024 0.001 TYR N 38 PHE 0.039 0.001 PHE A 486 TRP 0.011 0.001 TRP J 102 HIS 0.003 0.001 HIS B1048 Details of bonding type rmsd covalent geometry : bond 0.00301 (31631) covalent geometry : angle 0.67595 (43046) SS BOND : bond 0.00528 ( 46) SS BOND : angle 1.95492 ( 92) hydrogen bonds : bond 0.04032 ( 1089) hydrogen bonds : angle 5.16939 ( 3180) link_BETA1-4 : bond 0.00806 ( 24) link_BETA1-4 : angle 2.55987 ( 72) link_NAG-ASN : bond 0.00442 ( 50) link_NAG-ASN : angle 3.27052 ( 150) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 313 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 145 poor density : 168 time to evaluate : 1.084 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "SER H 120 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: A 140 PHE cc_start: 0.5980 (p90) cc_final: 0.5083 (p90) REVERT: A 202 LYS cc_start: 0.8062 (OUTLIER) cc_final: 0.7369 (mtpt) REVERT: A 340 GLU cc_start: 0.6650 (OUTLIER) cc_final: 0.6346 (tt0) REVERT: A 358 ILE cc_start: 0.6352 (mm) cc_final: 0.6046 (tp) REVERT: A 569 ILE cc_start: 0.8278 (OUTLIER) cc_final: 0.7957 (mt) REVERT: B 52 GLN cc_start: 0.8587 (OUTLIER) cc_final: 0.7983 (tp40) REVERT: B 158 ARG cc_start: 0.5600 (mmt90) cc_final: 0.4727 (mmm160) REVERT: B 207 HIS cc_start: 0.7817 (t-90) cc_final: 0.7433 (m90) REVERT: B 405 ASP cc_start: 0.5572 (OUTLIER) cc_final: 0.4756 (t0) REVERT: B 464 PHE cc_start: 0.5880 (OUTLIER) cc_final: 0.5509 (t80) REVERT: B 746 SER cc_start: 0.7841 (OUTLIER) cc_final: 0.7619 (p) REVERT: B 994 ASP cc_start: 0.8170 (t0) cc_final: 0.7778 (t0) REVERT: B 1045 LYS cc_start: 0.9059 (OUTLIER) cc_final: 0.8835 (ttpt) REVERT: C 195 LYS cc_start: 0.7381 (ptmt) cc_final: 0.7164 (ttpt) REVERT: C 269 TYR cc_start: 0.7369 (m-80) cc_final: 0.6595 (m-80) REVERT: C 567 ARG cc_start: 0.8485 (OUTLIER) cc_final: 0.7708 (mtt-85) REVERT: H 6 GLU cc_start: 0.0516 (OUTLIER) cc_final: -0.1280 (tp30) REVERT: H 109 ILE cc_start: 0.5001 (OUTLIER) cc_final: 0.3795 (mm) REVERT: H 115 MET cc_start: 0.3396 (OUTLIER) cc_final: 0.2093 (mpt) REVERT: L 49 MET cc_start: 0.2057 (mmm) cc_final: 0.0848 (tmm) REVERT: L 68 LYS cc_start: 0.2615 (OUTLIER) cc_final: 0.1514 (tttp) REVERT: L 180 SER cc_start: 0.1184 (OUTLIER) cc_final: 0.0909 (m) outliers start: 145 outliers final: 90 residues processed: 293 average time/residue: 0.4835 time to fit residues: 176.4137 Evaluate side-chains 258 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 154 time to evaluate : 1.117 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 202 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain A residue 340 GLU Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 937 SER Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1018 ILE Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 555 SER Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 640 SER Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1045 LYS Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 271 GLN Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 472 ILE Chi-restraints excluded: chain C residue 500 THR Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 558 LYS Chi-restraints excluded: chain C residue 567 ARG Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 974 SER Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1045 LYS Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 102 TRP Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 116 VAL Chi-restraints excluded: chain H residue 214 VAL Chi-restraints excluded: chain L residue 20 ILE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 68 LYS Chi-restraints excluded: chain L residue 98 THR Chi-restraints excluded: chain L residue 180 SER Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 71 VAL Chi-restraints excluded: chain J residue 189 VAL Chi-restraints excluded: chain J residue 205 VAL Chi-restraints excluded: chain N residue 27 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 76 THR Chi-restraints excluded: chain N residue 98 THR Chi-restraints excluded: chain N residue 155 ASP Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 199 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 23 optimal weight: 6.9990 chunk 199 optimal weight: 0.2980 chunk 192 optimal weight: 0.7980 chunk 39 optimal weight: 10.0000 chunk 176 optimal weight: 0.9990 chunk 229 optimal weight: 10.0000 chunk 114 optimal weight: 2.9990 chunk 94 optimal weight: 0.9980 chunk 287 optimal weight: 2.9990 chunk 326 optimal weight: 30.0000 chunk 141 optimal weight: 10.0000 overall best weight: 1.2184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 762 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 239 GLN C 613 GLN ** J 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 33 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4443 r_free = 0.4443 target = 0.206926 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3984 r_free = 0.3984 target = 0.164887 restraints weight = 46003.241| |-----------------------------------------------------------------------------| r_work (start): 0.3957 rms_B_bonded: 2.39 r_work: 0.3325 rms_B_bonded: 2.98 restraints_weight: 0.5000 r_work (final): 0.3325 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8047 moved from start: 0.4838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.084 31751 Z= 0.127 Angle : 0.706 15.863 43360 Z= 0.338 Chirality : 0.048 0.579 5117 Planarity : 0.004 0.052 5440 Dihedral : 7.628 59.261 5694 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.21 % Allowed : 7.09 % Favored : 92.70 % Rotamer: Outliers : 3.92 % Allowed : 25.86 % Favored : 70.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.11 (0.13), residues: 3794 helix: 1.30 (0.21), residues: 698 sheet: -0.17 (0.15), residues: 1103 loop : -1.90 (0.13), residues: 1993 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 237 TYR 0.025 0.001 TYR N 38 PHE 0.035 0.001 PHE A 486 TRP 0.010 0.001 TRP J 102 HIS 0.007 0.001 HIS H 171 Details of bonding type rmsd covalent geometry : bond 0.00293 (31631) covalent geometry : angle 0.67086 (43046) SS BOND : bond 0.00506 ( 46) SS BOND : angle 1.98405 ( 92) hydrogen bonds : bond 0.03854 ( 1089) hydrogen bonds : angle 5.06387 ( 3180) link_BETA1-4 : bond 0.00769 ( 24) link_BETA1-4 : angle 2.45025 ( 72) link_NAG-ASN : bond 0.00440 ( 50) link_NAG-ASN : angle 3.10975 ( 150) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 299 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 132 poor density : 167 time to evaluate : 0.798 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "SER H 120 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: A 140 PHE cc_start: 0.6066 (p90) cc_final: 0.5172 (p90) REVERT: A 202 LYS cc_start: 0.8065 (OUTLIER) cc_final: 0.7514 (mtpt) REVERT: A 358 ILE cc_start: 0.6335 (mm) cc_final: 0.6017 (tp) REVERT: A 569 ILE cc_start: 0.8333 (OUTLIER) cc_final: 0.7970 (mt) REVERT: B 52 GLN cc_start: 0.8574 (OUTLIER) cc_final: 0.7978 (tp40) REVERT: B 158 ARG cc_start: 0.5536 (mmt90) cc_final: 0.4669 (mmm160) REVERT: B 207 HIS cc_start: 0.7826 (t-90) cc_final: 0.7373 (m90) REVERT: B 214 ARG cc_start: 0.3151 (OUTLIER) cc_final: 0.1255 (pmt-80) REVERT: B 405 ASP cc_start: 0.5543 (OUTLIER) cc_final: 0.4664 (t0) REVERT: B 464 PHE cc_start: 0.5663 (OUTLIER) cc_final: 0.5103 (t80) REVERT: B 697 MET cc_start: 0.8812 (ptm) cc_final: 0.8538 (ptm) REVERT: B 746 SER cc_start: 0.7866 (OUTLIER) cc_final: 0.7662 (p) REVERT: B 811 LYS cc_start: 0.6335 (OUTLIER) cc_final: 0.5948 (mmtm) REVERT: B 1045 LYS cc_start: 0.9126 (OUTLIER) cc_final: 0.8891 (ttpt) REVERT: C 153 MET cc_start: 0.2976 (tpt) cc_final: 0.2052 (mpt) REVERT: C 269 TYR cc_start: 0.7342 (m-80) cc_final: 0.6534 (m-80) REVERT: C 567 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.7660 (mtt-85) REVERT: H 6 GLU cc_start: 0.0907 (OUTLIER) cc_final: -0.1130 (tp30) REVERT: H 109 ILE cc_start: 0.4830 (OUTLIER) cc_final: 0.3589 (mm) REVERT: H 115 MET cc_start: 0.3508 (OUTLIER) cc_final: 0.2143 (mpt) REVERT: L 49 MET cc_start: 0.1998 (mmm) cc_final: 0.0860 (tmm) REVERT: L 68 LYS cc_start: 0.2280 (OUTLIER) cc_final: 0.1160 (tttp) REVERT: N 49 MET cc_start: 0.4325 (mpt) cc_final: 0.2093 (ptp) outliers start: 132 outliers final: 88 residues processed: 285 average time/residue: 0.4956 time to fit residues: 175.5003 Evaluate side-chains 260 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 158 time to evaluate : 1.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 202 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 794 ILE Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 937 SER Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 555 SER Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 597 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 640 SER Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 746 SER Chi-restraints excluded: chain B residue 811 LYS Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1045 LYS Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 472 ILE Chi-restraints excluded: chain C residue 500 THR Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 567 ARG Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1045 LYS Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 102 TRP Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 214 VAL Chi-restraints excluded: chain L residue 20 ILE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 68 LYS Chi-restraints excluded: chain L residue 98 THR Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 71 VAL Chi-restraints excluded: chain J residue 142 THR Chi-restraints excluded: chain J residue 189 VAL Chi-restraints excluded: chain J residue 205 VAL Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 76 THR Chi-restraints excluded: chain N residue 98 THR Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 199 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 105 optimal weight: 0.7980 chunk 141 optimal weight: 8.9990 chunk 272 optimal weight: 0.9990 chunk 342 optimal weight: 0.0020 chunk 33 optimal weight: 20.0000 chunk 363 optimal weight: 30.0000 chunk 110 optimal weight: 9.9990 chunk 232 optimal weight: 9.9990 chunk 263 optimal weight: 4.9990 chunk 334 optimal weight: 3.9990 chunk 119 optimal weight: 0.9980 overall best weight: 1.3592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 207 HIS ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 613 GLN C1010 GLN L 6 GLN J 178 GLN ** J 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4442 r_free = 0.4442 target = 0.206876 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3965 r_free = 0.3965 target = 0.163161 restraints weight = 45688.924| |-----------------------------------------------------------------------------| r_work (start): 0.3937 rms_B_bonded: 2.35 r_work: 0.3305 rms_B_bonded: 3.01 restraints_weight: 0.5000 r_work (final): 0.3305 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8077 moved from start: 0.4975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 31751 Z= 0.129 Angle : 0.710 24.938 43360 Z= 0.337 Chirality : 0.048 0.568 5117 Planarity : 0.004 0.047 5440 Dihedral : 7.353 58.650 5694 Min Nonbonded Distance : 2.400 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.26 % Allowed : 7.17 % Favored : 92.57 % Rotamer: Outliers : 3.72 % Allowed : 25.74 % Favored : 70.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.03 (0.13), residues: 3794 helix: 1.37 (0.21), residues: 698 sheet: -0.10 (0.16), residues: 1100 loop : -1.85 (0.13), residues: 1996 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A 237 TYR 0.019 0.001 TYR N 38 PHE 0.034 0.001 PHE B 168 TRP 0.009 0.001 TRP A 436 HIS 0.003 0.001 HIS B1048 Details of bonding type rmsd covalent geometry : bond 0.00300 (31631) covalent geometry : angle 0.67868 (43046) SS BOND : bond 0.00517 ( 46) SS BOND : angle 1.88614 ( 92) hydrogen bonds : bond 0.03823 ( 1089) hydrogen bonds : angle 5.00733 ( 3180) link_BETA1-4 : bond 0.00756 ( 24) link_BETA1-4 : angle 2.39844 ( 72) link_NAG-ASN : bond 0.00429 ( 50) link_NAG-ASN : angle 2.95469 ( 150) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 296 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 125 poor density : 171 time to evaluate : 1.111 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "SER H 120 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "SER J 120 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: A 202 LYS cc_start: 0.8191 (OUTLIER) cc_final: 0.7518 (mtpt) REVERT: A 569 ILE cc_start: 0.8354 (OUTLIER) cc_final: 0.7988 (mt) REVERT: B 52 GLN cc_start: 0.8544 (OUTLIER) cc_final: 0.7957 (tp40) REVERT: B 158 ARG cc_start: 0.5577 (mmt90) cc_final: 0.4675 (mmm160) REVERT: B 207 HIS cc_start: 0.7834 (t-90) cc_final: 0.7292 (m90) REVERT: B 214 ARG cc_start: 0.2929 (OUTLIER) cc_final: 0.0835 (pmt-80) REVERT: B 405 ASP cc_start: 0.5602 (OUTLIER) cc_final: 0.4615 (OUTLIER) REVERT: B 697 MET cc_start: 0.8847 (ptm) cc_final: 0.8566 (ptm) REVERT: B 994 ASP cc_start: 0.8188 (t0) cc_final: 0.7835 (t0) REVERT: B 1045 LYS cc_start: 0.9137 (OUTLIER) cc_final: 0.8884 (ttpt) REVERT: C 269 TYR cc_start: 0.7395 (m-80) cc_final: 0.6574 (m-80) REVERT: C 567 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.7714 (mtt-85) REVERT: H 6 GLU cc_start: 0.0865 (OUTLIER) cc_final: -0.1209 (tp30) REVERT: H 109 ILE cc_start: 0.4832 (OUTLIER) cc_final: 0.3602 (mm) REVERT: H 115 MET cc_start: 0.3462 (OUTLIER) cc_final: 0.2196 (mpt) REVERT: L 6 GLN cc_start: 0.2930 (OUTLIER) cc_final: 0.2078 (tt0) REVERT: L 49 MET cc_start: 0.2023 (mmm) cc_final: 0.0849 (tmm) REVERT: L 68 LYS cc_start: 0.2235 (OUTLIER) cc_final: 0.1057 (tttp) REVERT: L 208 LYS cc_start: 0.2677 (tttp) cc_final: 0.2287 (ptmt) REVERT: J 139 SER cc_start: 0.0843 (p) cc_final: 0.0572 (t) outliers start: 125 outliers final: 93 residues processed: 284 average time/residue: 0.4594 time to fit residues: 164.0289 Evaluate side-chains 266 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 162 time to evaluate : 1.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 202 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 794 ILE Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 937 SER Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 555 SER Chi-restraints excluded: chain B residue 584 ILE Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1045 LYS Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 472 ILE Chi-restraints excluded: chain C residue 500 THR Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 567 ARG Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 719 THR Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1045 LYS Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 81 LYS Chi-restraints excluded: chain H residue 102 TRP Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 214 VAL Chi-restraints excluded: chain L residue 6 GLN Chi-restraints excluded: chain L residue 20 ILE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 68 LYS Chi-restraints excluded: chain L residue 98 THR Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 71 VAL Chi-restraints excluded: chain J residue 120 SER Chi-restraints excluded: chain J residue 123 THR Chi-restraints excluded: chain J residue 142 THR Chi-restraints excluded: chain J residue 189 VAL Chi-restraints excluded: chain J residue 205 VAL Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 76 THR Chi-restraints excluded: chain N residue 98 THR Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 199 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 100 optimal weight: 10.0000 chunk 331 optimal weight: 6.9990 chunk 35 optimal weight: 20.0000 chunk 356 optimal weight: 50.0000 chunk 169 optimal weight: 4.9990 chunk 231 optimal weight: 3.9990 chunk 339 optimal weight: 20.0000 chunk 295 optimal weight: 3.9990 chunk 361 optimal weight: 7.9990 chunk 312 optimal weight: 5.9990 chunk 351 optimal weight: 20.0000 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN A 450 ASN A 762 GLN A 955 ASN A1142 GLN B 245 HIS ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 580 GLN C 52 GLN C 239 GLN C 613 GLN C 751 ASN H 162 ASN ** J 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 33 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4396 r_free = 0.4396 target = 0.202207 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3857 r_free = 0.3857 target = 0.154015 restraints weight = 44781.036| |-----------------------------------------------------------------------------| r_work (start): 0.3820 rms_B_bonded: 2.58 r_work: 0.3159 rms_B_bonded: 3.22 restraints_weight: 0.5000 r_work (final): 0.3159 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8235 moved from start: 0.5234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.139 31751 Z= 0.308 Angle : 0.877 22.415 43360 Z= 0.422 Chirality : 0.056 0.721 5117 Planarity : 0.005 0.052 5440 Dihedral : 8.122 59.690 5691 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 8.01 Ramachandran Plot: Outliers : 0.21 % Allowed : 8.94 % Favored : 90.85 % Rotamer: Outliers : 3.78 % Allowed : 25.59 % Favored : 70.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.47 (0.13), residues: 3794 helix: 0.73 (0.20), residues: 693 sheet: -0.25 (0.16), residues: 1058 loop : -2.06 (0.13), residues: 2043 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG C 214 TYR 0.025 0.002 TYR A 265 PHE 0.034 0.003 PHE A 486 TRP 0.018 0.002 TRP H 47 HIS 0.008 0.002 HIS B1048 Details of bonding type rmsd covalent geometry : bond 0.00758 (31631) covalent geometry : angle 0.83941 (43046) SS BOND : bond 0.00687 ( 46) SS BOND : angle 2.49356 ( 92) hydrogen bonds : bond 0.06018 ( 1089) hydrogen bonds : angle 5.51173 ( 3180) link_BETA1-4 : bond 0.00594 ( 24) link_BETA1-4 : angle 2.66338 ( 72) link_NAG-ASN : bond 0.00590 ( 50) link_NAG-ASN : angle 3.56416 ( 150) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7588 Ramachandran restraints generated. 3794 Oldfield, 0 Emsley, 3794 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 292 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 127 poor density : 165 time to evaluate : 1.145 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 TARDY: cannot create tardy model for: "SER H 120 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "SER J 120 " (corrupted residue). Skipping it. REVERT: A 140 PHE cc_start: 0.6371 (OUTLIER) cc_final: 0.5289 (p90) REVERT: A 195 LYS cc_start: 0.7468 (OUTLIER) cc_final: 0.6693 (ptpt) REVERT: A 569 ILE cc_start: 0.8143 (OUTLIER) cc_final: 0.7812 (mt) REVERT: A 786 LYS cc_start: 0.7942 (OUTLIER) cc_final: 0.7692 (pmtt) REVERT: B 52 GLN cc_start: 0.8672 (OUTLIER) cc_final: 0.7906 (tp40) REVERT: B 96 GLU cc_start: 0.4498 (tp30) cc_final: 0.4276 (tp30) REVERT: B 97 LYS cc_start: 0.5591 (pmtt) cc_final: 0.4645 (tptp) REVERT: B 153 MET cc_start: 0.2452 (ttt) cc_final: 0.2176 (ttt) REVERT: B 158 ARG cc_start: 0.5565 (mmt90) cc_final: 0.4602 (mmm160) REVERT: B 207 HIS cc_start: 0.7895 (t-90) cc_final: 0.7440 (m90) REVERT: B 405 ASP cc_start: 0.5874 (OUTLIER) cc_final: 0.5008 (t0) REVERT: B 464 PHE cc_start: 0.6073 (OUTLIER) cc_final: 0.5344 (t80) REVERT: B 994 ASP cc_start: 0.8530 (t0) cc_final: 0.8153 (t0) REVERT: B 1045 LYS cc_start: 0.9214 (OUTLIER) cc_final: 0.8984 (ttpt) REVERT: C 153 MET cc_start: 0.1843 (tpt) cc_final: 0.1396 (mtm) REVERT: C 200 TYR cc_start: 0.6569 (OUTLIER) cc_final: 0.5265 (m-10) REVERT: C 269 TYR cc_start: 0.7273 (m-80) cc_final: 0.6376 (m-80) REVERT: C 472 ILE cc_start: 0.2957 (OUTLIER) cc_final: 0.1972 (mp) REVERT: C 567 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.8189 (mtt-85) REVERT: C 985 ASP cc_start: 0.7763 (OUTLIER) cc_final: 0.7522 (p0) REVERT: H 6 GLU cc_start: 0.0948 (OUTLIER) cc_final: -0.1280 (tp30) REVERT: H 109 ILE cc_start: 0.4957 (OUTLIER) cc_final: 0.3831 (mm) REVERT: H 115 MET cc_start: 0.2961 (OUTLIER) cc_final: 0.1633 (mpt) REVERT: L 49 MET cc_start: 0.1937 (mmm) cc_final: 0.0856 (tpt) REVERT: L 68 LYS cc_start: 0.2024 (mtmt) cc_final: 0.0911 (tttp) REVERT: J 115 MET cc_start: -0.0209 (tpt) cc_final: -0.0809 (mmt) REVERT: J 139 SER cc_start: 0.0953 (p) cc_final: 0.0713 (t) outliers start: 127 outliers final: 87 residues processed: 279 average time/residue: 0.4523 time to fit residues: 158.8923 Evaluate side-chains 256 residues out of total 3364 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 154 time to evaluate : 1.144 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 195 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 569 ILE Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 588 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 722 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 786 LYS Chi-restraints excluded: chain A residue 794 ILE Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 937 SER Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 52 GLN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 405 ASP Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 464 PHE Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 555 SER Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 642 VAL Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 856 ASN Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 1045 LYS Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 112 SER Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 143 VAL Chi-restraints excluded: chain C residue 200 TYR Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 291 CYS Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 472 ILE Chi-restraints excluded: chain C residue 500 THR Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 567 ARG Chi-restraints excluded: chain C residue 576 VAL Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 602 THR Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 719 THR Chi-restraints excluded: chain C residue 974 SER Chi-restraints excluded: chain C residue 985 ASP Chi-restraints excluded: chain C residue 1030 SER Chi-restraints excluded: chain C residue 1045 LYS Chi-restraints excluded: chain C residue 1055 SER Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1092 GLU Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain H residue 6 GLU Chi-restraints excluded: chain H residue 102 TRP Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 115 MET Chi-restraints excluded: chain H residue 214 VAL Chi-restraints excluded: chain L residue 20 ILE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 98 THR Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 71 VAL Chi-restraints excluded: chain J residue 120 SER Chi-restraints excluded: chain J residue 123 THR Chi-restraints excluded: chain J residue 142 THR Chi-restraints excluded: chain J residue 189 VAL Chi-restraints excluded: chain J residue 205 VAL Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 76 THR Chi-restraints excluded: chain N residue 98 THR Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 199 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 384 random chunks: chunk 49 optimal weight: 2.9990 chunk 285 optimal weight: 0.9980 chunk 107 optimal weight: 9.9990 chunk 304 optimal weight: 6.9990 chunk 134 optimal weight: 20.0000 chunk 350 optimal weight: 10.0000 chunk 40 optimal weight: 0.0030 chunk 20 optimal weight: 7.9990 chunk 136 optimal weight: 6.9990 chunk 284 optimal weight: 0.9980 chunk 23 optimal weight: 1.9990 overall best weight: 1.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 955 ASN A1142 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 239 GLN C 613 GLN J 207 HIS N 33 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4422 r_free = 0.4422 target = 0.205124 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3904 r_free = 0.3904 target = 0.158182 restraints weight = 45325.440| |-----------------------------------------------------------------------------| r_work (start): 0.3870 rms_B_bonded: 2.54 r_work: 0.3233 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work (final): 0.3233 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8145 moved from start: 0.5315 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 31751 Z= 0.141 Angle : 0.734 22.954 43360 Z= 0.350 Chirality : 0.049 0.610 5117 Planarity : 0.004 0.049 5440 Dihedral : 7.487 58.510 5691 Min Nonbonded Distance : 2.374 Molprobity Statistics. All-atom Clashscore : 7.27 Ramachandran Plot: Outliers : 0.24 % Allowed : 7.22 % Favored : 92.54 % Rotamer: Outliers : 3.39 % Allowed : 26.25 % Favored : 70.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.19 (0.13), residues: 3794 helix: 1.15 (0.21), residues: 690 sheet: -0.09 (0.16), residues: 1067 loop : -1.95 (0.13), residues: 2037 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG C 214 TYR 0.020 0.001 TYR A 369 PHE 0.034 0.001 PHE A 486 TRP 0.010 0.001 TRP C 104 HIS 0.003 0.001 HIS C1064 Details of bonding type rmsd covalent geometry : bond 0.00331 (31631) covalent geometry : angle 0.70218 (43046) SS BOND : bond 0.00502 ( 46) SS BOND : angle 1.93072 ( 92) hydrogen bonds : bond 0.04183 ( 1089) hydrogen bonds : angle 5.18989 ( 3180) link_BETA1-4 : bond 0.00726 ( 24) link_BETA1-4 : angle 2.41440 ( 72) link_NAG-ASN : bond 0.00431 ( 50) link_NAG-ASN : angle 3.00107 ( 150) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8701.08 seconds wall clock time: 149 minutes 22.67 seconds (8962.67 seconds total)