Starting phenix.real_space_refine on Mon Jul 6 03:59:54 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/8ghf_40044/07_2026/8ghf_40044.cif Found real_map, /net/cci-nas-00/data/ceres_data/8ghf_40044/07_2026/8ghf_40044.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8ghf_40044/07_2026/8ghf_40044.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8ghf_40044/07_2026/8ghf_40044.map" model { file = "/net/cci-nas-00/data/ceres_data/8ghf_40044/07_2026/8ghf_40044.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8ghf_40044/07_2026/8ghf_40044.cif" restraint_files = "/net/cci-nas-00/data/ceres_data/8ghf_40044/07_2026/8ghf_40044.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/8ghf_40044/07_2026/8ghf_40044.cif" } resolution = 2.7 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= 0.001 sd= 0.031 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: 8 Type Number sf(0) Gaussians Ca 8 9.91 5 P 72 5.49 5 Mg 4 5.21 5 S 184 5.16 5 Na 4 4.78 5 C 21072 2.51 5 N 4764 2.21 5 O 5812 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 52 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 31920 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 7119 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 892, 7111 Classifications: {'peptide': 892} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 27, 'TRANS': 864} Chain breaks: 4 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 4 Unresolved non-hydrogen chiralities: 4 Unresolved non-hydrogen planarities: 1 Conformer: "B" Number of residues, atoms: 892, 7111 Classifications: {'peptide': 892} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 27, 'TRANS': 864} Chain breaks: 4 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 4 Unresolved non-hydrogen chiralities: 4 Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 7268 Chain: "A" Number of atoms: 90 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 90 Classifications: {'peptide': 18} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'TRANS': 17} Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'UNK:plan-1': 18} Unresolved non-hydrogen planarities: 18 Chain: "B" Number of atoms: 7119 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 892, 7111 Classifications: {'peptide': 892} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 27, 'TRANS': 864} Chain breaks: 4 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 4 Unresolved non-hydrogen planarities: 1 Conformer: "B" Number of residues, atoms: 892, 7111 Classifications: {'peptide': 892} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 27, 'TRANS': 864} Chain breaks: 4 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 4 Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 7268 Chain: "B" Number of atoms: 90 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 90 Classifications: {'peptide': 18} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'TRANS': 17} Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'UNK:plan-1': 18} Unresolved non-hydrogen planarities: 18 Chain: "C" Number of atoms: 7119 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 892, 7111 Classifications: {'peptide': 892} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 27, 'TRANS': 864} Chain breaks: 4 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 4 Unresolved non-hydrogen planarities: 1 Conformer: "B" Number of residues, atoms: 892, 7111 Classifications: {'peptide': 892} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 27, 'TRANS': 864} Chain breaks: 4 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 4 Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 7268 Chain: "C" Number of atoms: 90 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 90 Classifications: {'peptide': 18} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'TRANS': 17} Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'UNK:plan-1': 18} Unresolved non-hydrogen planarities: 18 Chain: "D" Number of atoms: 7119 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 892, 7111 Classifications: {'peptide': 892} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 27, 'TRANS': 864} Chain breaks: 4 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 4 Unresolved non-hydrogen planarities: 1 Conformer: "B" Number of residues, atoms: 892, 7111 Classifications: {'peptide': 892} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 27, 'TRANS': 864} Chain breaks: 4 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 4 Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 7268 Chain: "D" Number of atoms: 90 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 90 Classifications: {'peptide': 18} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'TRANS': 17} Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'UNK:plan-1': 18} Unresolved non-hydrogen planarities: 18 Chain: "A" Number of atoms: 804 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 804 Unusual residues: {' CA': 2, ' MG': 1, ' NA': 1, 'CLR': 6, 'POV': 23} Classifications: {'undetermined': 33} Link IDs: {None: 32} Unresolved non-hydrogen bonds: 568 Unresolved non-hydrogen angles: 626 Unresolved non-hydrogen dihedrals: 510 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'POV:plan-1': 17, 'POV:plan-3': 5, 'POV:plan-2': 6} Unresolved non-hydrogen planarities: 95 Chain: "B" Number of atoms: 738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 738 Unusual residues: {' CA': 2, ' MG': 1, ' NA': 1, 'CLR': 6, 'POV': 21} Classifications: {'undetermined': 31} Link IDs: {None: 30} Unresolved non-hydrogen bonds: 530 Unresolved non-hydrogen angles: 576 Unresolved non-hydrogen dihedrals: 480 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'POV:plan-1': 17, 'POV:plan-3': 5, 'POV:plan-2': 6} Unresolved non-hydrogen planarities: 95 Chain: "C" Number of atoms: 771 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 771 Unusual residues: {' CA': 2, ' MG': 1, ' NA': 1, 'CLR': 6, 'POV': 22} Classifications: {'undetermined': 32} Link IDs: {None: 31} Unresolved non-hydrogen bonds: 549 Unresolved non-hydrogen angles: 601 Unresolved non-hydrogen dihedrals: 495 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'POV:plan-1': 17, 'POV:plan-2': 6, 'POV:plan-3': 5} Unresolved non-hydrogen planarities: 95 Chain: "D" Number of atoms: 771 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 771 Unusual residues: {' CA': 2, ' MG': 1, ' NA': 1, 'CLR': 6, 'POV': 22} Classifications: {'undetermined': 32} Link IDs: {None: 31} Unresolved non-hydrogen bonds: 549 Unresolved non-hydrogen angles: 601 Unresolved non-hydrogen dihedrals: 495 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'POV:plan-1': 17, 'POV:plan-2': 6, 'POV:plan-3': 5} Unresolved non-hydrogen planarities: 95 Residues with excluded nonbonded symmetry interactions: 4 residue: pdb=" N AASN A 826 " occ=0.61 ... (14 atoms not shown) pdb=" ND2BASN A 826 " occ=0.39 residue: pdb=" N AASN B 826 " occ=0.66 ... (14 atoms not shown) pdb=" ND2BASN B 826 " occ=0.34 residue: pdb=" N AASN C 826 " occ=0.66 ... (14 atoms not shown) pdb=" ND2BASN C 826 " occ=0.34 residue: pdb=" N AASN D 826 " occ=0.68 ... (14 atoms not shown) pdb=" ND2BASN D 826 " occ=0.32 Time building chain proxies: 11.34, per 1000 atoms: 0.36 Number of scatterers: 31920 At special positions: 0 Unit cell: (150.829, 150.829, 129.282, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) Ca 8 19.99 S 184 16.00 P 72 15.00 Mg 4 11.99 Na 4 11.00 O 5812 8.00 N 4764 7.00 C 21072 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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=20, symmetry=0 Number of additional bonds: simple=20, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.96 Conformation dependent library (CDL) restraints added in 2.3 seconds 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6904 Finding SS restraints... Secondary structure from input PDB file: 172 helices and 24 sheets defined 53.9% alpha, 10.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.12 Creating SS restraints... Processing helix chain 'A' and resid 21 through 47 removed outlier: 3.789A pdb=" N PHE A 25 " --> pdb=" O MET A 21 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N SER A 29 " --> pdb=" O PHE A 25 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET A 30 " --> pdb=" O LEU A 26 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N THR A 32 " --> pdb=" O SER A 28 " (cutoff:3.500A) Processing helix chain 'A' and resid 92 through 106 removed outlier: 3.517A pdb=" N VAL A 97 " --> pdb=" O TRP A 93 " (cutoff:3.500A) Processing helix chain 'A' and resid 109 through 134 removed outlier: 3.797A pdb=" N ILE A 124 " --> pdb=" O PHE A 120 " (cutoff:3.500A) Processing helix chain 'A' and resid 148 through 170 removed outlier: 3.599A pdb=" N ILE A 152 " --> pdb=" O PHE A 148 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 179 removed outlier: 3.615A pdb=" N LEU A 179 " --> pdb=" O LEU A 175 " (cutoff:3.500A) Processing helix chain 'A' and resid 180 through 200 Proline residue: A 191 - end of helix removed outlier: 3.583A pdb=" N PHE A 194 " --> pdb=" O VAL A 190 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 215 removed outlier: 3.652A pdb=" N ARG A 210 " --> pdb=" O ARG A 207 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU A 214 " --> pdb=" O ALA A 211 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ILE A 215 " --> pdb=" O LEU A 212 " (cutoff:3.500A) Processing helix chain 'A' and resid 216 through 224 Processing helix chain 'A' and resid 231 through 260 Processing helix chain 'A' and resid 261 through 265 Processing helix chain 'A' and resid 273 through 286 Processing helix chain 'A' and resid 297 through 327 removed outlier: 3.635A pdb=" N PHE A 306 " --> pdb=" O LEU A 302 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LEU A 312 " --> pdb=" O ILE A 308 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N ALA A 313 " --> pdb=" O LEU A 309 " (cutoff:3.500A) Proline residue: A 320 - end of helix Processing helix chain 'A' and resid 352 through 364 removed outlier: 3.588A pdb=" N ASP A 362 " --> pdb=" O ASN A 358 " (cutoff:3.500A) Processing helix chain 'A' and resid 384 through 394 Processing helix chain 'A' and resid 407 through 414 Processing helix chain 'A' and resid 415 through 419 Processing helix chain 'A' and resid 432 through 451 removed outlier: 3.818A pdb=" N GLU A 436 " --> pdb=" O ASP A 432 " (cutoff:3.500A) Processing helix chain 'A' and resid 462 through 470 removed outlier: 3.796A pdb=" N LYS A 466 " --> pdb=" O GLN A 462 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ALA A 467 " --> pdb=" O TYR A 463 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N HIS A 468 " --> pdb=" O HIS A 464 " (cutoff:3.500A) Processing helix chain 'A' and resid 486 through 498 Processing helix chain 'A' and resid 502 through 509 Processing helix chain 'A' and resid 523 through 533 removed outlier: 3.962A pdb=" N TYR A 527 " --> pdb=" O THR A 523 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY A 531 " --> pdb=" O TYR A 527 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N SER A 533 " --> pdb=" O LEU A 529 " (cutoff:3.500A) Processing helix chain 'A' and resid 549 through 562 Processing helix chain 'A' and resid 603 through 609 removed outlier: 3.564A pdb=" N ARG A 607 " --> pdb=" O GLU A 604 " (cutoff:3.500A) Processing helix chain 'A' and resid 699 through 703 Processing helix chain 'A' and resid 706 through 713 Processing helix chain 'A' and resid 734 through 739 Processing helix chain 'A' and resid 740 through 743 removed outlier: 3.883A pdb=" N ALA A 743 " --> pdb=" O PRO A 740 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 740 through 743' Processing helix chain 'A' and resid 747 through 751 removed outlier: 3.592A pdb=" N LEU A 751 " --> pdb=" O TYR A 748 " (cutoff:3.500A) Processing helix chain 'A' and resid 759 through 765 removed outlier: 4.177A pdb=" N ARG A 765 " --> pdb=" O GLU A 761 " (cutoff:3.500A) Processing helix chain 'A' and resid 766 through 770 Processing helix chain 'A' and resid 785 through 792 removed outlier: 3.607A pdb=" N VAL A 792 " --> pdb=" O ASP A 788 " (cutoff:3.500A) Processing helix chain 'A' and resid 793 through 797 removed outlier: 3.638A pdb=" N CYS A 797 " --> pdb=" O ILE A 794 " (cutoff:3.500A) Processing helix chain 'A' and resid 817 through 829 removed outlier: 3.591A pdb=" N SER A 829 " --> pdb=" O LEU A 825 " (cutoff:3.500A) Processing helix chain 'A' and resid 872 through 876 removed outlier: 3.646A pdb=" N ASN A 875 " --> pdb=" O THR A 872 " (cutoff:3.500A) Processing helix chain 'A' and resid 884 through 891 removed outlier: 3.685A pdb=" N VAL A 888 " --> pdb=" O ASP A 885 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N GLN A 889 " --> pdb=" O THR A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 902 through 905 Processing helix chain 'A' and resid 906 through 912 Processing helix chain 'A' and resid 918 through 921 removed outlier: 3.638A pdb=" N ASP A 921 " --> pdb=" O SER A 918 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 918 through 921' Processing helix chain 'A' and resid 922 through 930 removed outlier: 3.682A pdb=" N TYR A 928 " --> pdb=" O MET A 924 " (cutoff:3.500A) Processing helix chain 'A' and resid 932 through 942 Processing helix chain 'A' and resid 946 through 957 Processing helix chain 'A' and resid 969 through 973 removed outlier: 3.925A pdb=" N ARG A 972 " --> pdb=" O LEU A 969 " (cutoff:3.500A) Processing helix chain 'A' and resid 995 through 1008 Processing helix chain 'B' and resid 21 through 47 removed outlier: 3.747A pdb=" N PHE B 25 " --> pdb=" O MET B 21 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N SER B 29 " --> pdb=" O PHE B 25 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N MET B 30 " --> pdb=" O LEU B 26 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N THR B 32 " --> pdb=" O SER B 28 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 106 removed outlier: 3.518A pdb=" N VAL B 97 " --> pdb=" O TRP B 93 " (cutoff:3.500A) Processing helix chain 'B' and resid 109 through 134 removed outlier: 3.783A pdb=" N ILE B 124 " --> pdb=" O PHE B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 148 through 170 removed outlier: 3.593A pdb=" N ILE B 152 " --> pdb=" O PHE B 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 173 through 179 removed outlier: 3.616A pdb=" N LEU B 179 " --> pdb=" O LEU B 175 " (cutoff:3.500A) Processing helix chain 'B' and resid 180 through 200 Proline residue: B 191 - end of helix removed outlier: 3.582A pdb=" N PHE B 194 " --> pdb=" O VAL B 190 " (cutoff:3.500A) Processing helix chain 'B' and resid 207 through 215 removed outlier: 3.657A pdb=" N ARG B 210 " --> pdb=" O ARG B 207 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LEU B 214 " --> pdb=" O ALA B 211 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ILE B 215 " --> pdb=" O LEU B 212 " (cutoff:3.500A) Processing helix chain 'B' and resid 216 through 224 Processing helix chain 'B' and resid 231 through 260 Processing helix chain 'B' and resid 261 through 265 Processing helix chain 'B' and resid 273 through 286 Processing helix chain 'B' and resid 297 through 327 removed outlier: 3.638A pdb=" N PHE B 306 " --> pdb=" O LEU B 302 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N LEU B 312 " --> pdb=" O ILE B 308 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ALA B 313 " --> pdb=" O LEU B 309 " (cutoff:3.500A) Proline residue: B 320 - end of helix Processing helix chain 'B' and resid 352 through 364 removed outlier: 3.612A pdb=" N ASP B 362 " --> pdb=" O ASN B 358 " (cutoff:3.500A) Processing helix chain 'B' and resid 384 through 394 Processing helix chain 'B' and resid 407 through 414 Processing helix chain 'B' and resid 415 through 419 Processing helix chain 'B' and resid 432 through 451 removed outlier: 3.819A pdb=" N GLU B 436 " --> pdb=" O ASP B 432 " (cutoff:3.500A) Processing helix chain 'B' and resid 462 through 470 removed outlier: 3.796A pdb=" N LYS B 466 " --> pdb=" O GLN B 462 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ALA B 467 " --> pdb=" O TYR B 463 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N HIS B 468 " --> pdb=" O HIS B 464 " (cutoff:3.500A) Processing helix chain 'B' and resid 486 through 498 Processing helix chain 'B' and resid 502 through 509 Processing helix chain 'B' and resid 523 through 533 removed outlier: 3.958A pdb=" N TYR B 527 " --> pdb=" O THR B 523 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLY B 531 " --> pdb=" O TYR B 527 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N SER B 533 " --> pdb=" O LEU B 529 " (cutoff:3.500A) Processing helix chain 'B' and resid 549 through 562 Processing helix chain 'B' and resid 603 through 609 removed outlier: 3.558A pdb=" N ARG B 607 " --> pdb=" O GLU B 604 " (cutoff:3.500A) Processing helix chain 'B' and resid 699 through 703 Processing helix chain 'B' and resid 706 through 713 Processing helix chain 'B' and resid 734 through 739 Processing helix chain 'B' and resid 740 through 743 removed outlier: 3.883A pdb=" N ALA B 743 " --> pdb=" O PRO B 740 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 740 through 743' Processing helix chain 'B' and resid 747 through 751 removed outlier: 3.592A pdb=" N LEU B 751 " --> pdb=" O TYR B 748 " (cutoff:3.500A) Processing helix chain 'B' and resid 759 through 765 removed outlier: 4.178A pdb=" N ARG B 765 " --> pdb=" O GLU B 761 " (cutoff:3.500A) Processing helix chain 'B' and resid 766 through 770 Processing helix chain 'B' and resid 785 through 792 removed outlier: 3.607A pdb=" N VAL B 792 " --> pdb=" O ASP B 788 " (cutoff:3.500A) Processing helix chain 'B' and resid 793 through 797 removed outlier: 3.638A pdb=" N CYS B 797 " --> pdb=" O ILE B 794 " (cutoff:3.500A) Processing helix chain 'B' and resid 817 through 829 removed outlier: 3.500A pdb=" N LYS B 828 " --> pdb=" O SER B 824 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER B 829 " --> pdb=" O LEU B 825 " (cutoff:3.500A) Processing helix chain 'B' and resid 872 through 876 removed outlier: 3.649A pdb=" N ASN B 875 " --> pdb=" O THR B 872 " (cutoff:3.500A) Processing helix chain 'B' and resid 884 through 891 removed outlier: 3.686A pdb=" N VAL B 888 " --> pdb=" O ASP B 885 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N GLN B 889 " --> pdb=" O THR B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 902 through 905 Processing helix chain 'B' and resid 906 through 912 Processing helix chain 'B' and resid 918 through 921 removed outlier: 3.636A pdb=" N ASP B 921 " --> pdb=" O SER B 918 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 918 through 921' Processing helix chain 'B' and resid 922 through 930 removed outlier: 3.656A pdb=" N TYR B 928 " --> pdb=" O MET B 924 " (cutoff:3.500A) Processing helix chain 'B' and resid 932 through 942 Processing helix chain 'B' and resid 946 through 957 Processing helix chain 'B' and resid 969 through 973 removed outlier: 3.924A pdb=" N ARG B 972 " --> pdb=" O LEU B 969 " (cutoff:3.500A) Processing helix chain 'B' and resid 995 through 1008 Processing helix chain 'C' and resid 21 through 47 removed outlier: 3.719A pdb=" N PHE C 25 " --> pdb=" O MET C 21 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N SER C 29 " --> pdb=" O PHE C 25 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N MET C 30 " --> pdb=" O LEU C 26 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N THR C 32 " --> pdb=" O SER C 28 " (cutoff:3.500A) Processing helix chain 'C' and resid 92 through 106 removed outlier: 3.500A pdb=" N SER C 96 " --> pdb=" O GLY C 92 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL C 97 " --> pdb=" O TRP C 93 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 134 removed outlier: 3.797A pdb=" N ILE C 124 " --> pdb=" O PHE C 120 " (cutoff:3.500A) Processing helix chain 'C' and resid 148 through 170 removed outlier: 3.596A pdb=" N ILE C 152 " --> pdb=" O PHE C 148 " (cutoff:3.500A) Processing helix chain 'C' and resid 173 through 179 removed outlier: 3.612A pdb=" N LEU C 179 " --> pdb=" O LEU C 175 " (cutoff:3.500A) Processing helix chain 'C' and resid 180 through 200 Proline residue: C 191 - end of helix removed outlier: 3.578A pdb=" N PHE C 194 " --> pdb=" O VAL C 190 " (cutoff:3.500A) Processing helix chain 'C' and resid 207 through 215 removed outlier: 3.657A pdb=" N ARG C 210 " --> pdb=" O ARG C 207 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU C 214 " --> pdb=" O ALA C 211 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ILE C 215 " --> pdb=" O LEU C 212 " (cutoff:3.500A) Processing helix chain 'C' and resid 216 through 224 Processing helix chain 'C' and resid 231 through 260 Processing helix chain 'C' and resid 261 through 265 Processing helix chain 'C' and resid 273 through 286 Processing helix chain 'C' and resid 297 through 327 removed outlier: 3.643A pdb=" N PHE C 306 " --> pdb=" O LEU C 302 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N LEU C 312 " --> pdb=" O ILE C 308 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N ALA C 313 " --> pdb=" O LEU C 309 " (cutoff:3.500A) Proline residue: C 320 - end of helix Processing helix chain 'C' and resid 352 through 364 removed outlier: 3.615A pdb=" N ASP C 362 " --> pdb=" O ASN C 358 " (cutoff:3.500A) Processing helix chain 'C' and resid 384 through 394 Processing helix chain 'C' and resid 407 through 414 Processing helix chain 'C' and resid 415 through 419 Processing helix chain 'C' and resid 432 through 451 removed outlier: 3.816A pdb=" N GLU C 436 " --> pdb=" O ASP C 432 " (cutoff:3.500A) Processing helix chain 'C' and resid 462 through 470 removed outlier: 3.791A pdb=" N LYS C 466 " --> pdb=" O GLN C 462 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA C 467 " --> pdb=" O TYR C 463 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N HIS C 468 " --> pdb=" O HIS C 464 " (cutoff:3.500A) Processing helix chain 'C' and resid 486 through 498 Processing helix chain 'C' and resid 502 through 509 Processing helix chain 'C' and resid 523 through 533 removed outlier: 3.962A pdb=" N TYR C 527 " --> pdb=" O THR C 523 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLY C 531 " --> pdb=" O TYR C 527 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER C 533 " --> pdb=" O LEU C 529 " (cutoff:3.500A) Processing helix chain 'C' and resid 549 through 562 Processing helix chain 'C' and resid 603 through 609 removed outlier: 3.559A pdb=" N ARG C 607 " --> pdb=" O GLU C 604 " (cutoff:3.500A) Processing helix chain 'C' and resid 699 through 703 Processing helix chain 'C' and resid 706 through 713 Processing helix chain 'C' and resid 734 through 739 Processing helix chain 'C' and resid 740 through 743 removed outlier: 3.879A pdb=" N ALA C 743 " --> pdb=" O PRO C 740 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 740 through 743' Processing helix chain 'C' and resid 747 through 751 removed outlier: 3.593A pdb=" N LEU C 751 " --> pdb=" O TYR C 748 " (cutoff:3.500A) Processing helix chain 'C' and resid 759 through 765 removed outlier: 4.178A pdb=" N ARG C 765 " --> pdb=" O GLU C 761 " (cutoff:3.500A) Processing helix chain 'C' and resid 766 through 770 Processing helix chain 'C' and resid 785 through 792 removed outlier: 3.606A pdb=" N VAL C 792 " --> pdb=" O ASP C 788 " (cutoff:3.500A) Processing helix chain 'C' and resid 793 through 797 removed outlier: 3.639A pdb=" N CYS C 797 " --> pdb=" O ILE C 794 " (cutoff:3.500A) Processing helix chain 'C' and resid 817 through 829 removed outlier: 3.512A pdb=" N LYS C 828 " --> pdb=" O SER C 824 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N SER C 829 " --> pdb=" O LEU C 825 " (cutoff:3.500A) Processing helix chain 'C' and resid 872 through 876 removed outlier: 3.614A pdb=" N ASN C 875 " --> pdb=" O THR C 872 " (cutoff:3.500A) Processing helix chain 'C' and resid 884 through 891 removed outlier: 3.684A pdb=" N VAL C 888 " --> pdb=" O ASP C 885 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLN C 889 " --> pdb=" O THR C 886 " (cutoff:3.500A) Processing helix chain 'C' and resid 902 through 905 Processing helix chain 'C' and resid 906 through 912 Processing helix chain 'C' and resid 918 through 921 removed outlier: 3.634A pdb=" N ASP C 921 " --> pdb=" O SER C 918 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 918 through 921' Processing helix chain 'C' and resid 922 through 930 removed outlier: 3.689A pdb=" N TYR C 928 " --> pdb=" O MET C 924 " (cutoff:3.500A) Processing helix chain 'C' and resid 932 through 942 Processing helix chain 'C' and resid 946 through 957 Processing helix chain 'C' and resid 969 through 973 removed outlier: 3.937A pdb=" N ARG C 972 " --> pdb=" O LEU C 969 " (cutoff:3.500A) Processing helix chain 'C' and resid 995 through 1008 Processing helix chain 'D' and resid 21 through 47 removed outlier: 3.727A pdb=" N PHE D 25 " --> pdb=" O MET D 21 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N SER D 29 " --> pdb=" O PHE D 25 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N MET D 30 " --> pdb=" O LEU D 26 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N THR D 32 " --> pdb=" O SER D 28 " (cutoff:3.500A) Processing helix chain 'D' and resid 92 through 106 removed outlier: 3.515A pdb=" N VAL D 97 " --> pdb=" O TRP D 93 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 134 removed outlier: 3.798A pdb=" N ILE D 124 " --> pdb=" O PHE D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 148 through 170 removed outlier: 3.593A pdb=" N ILE D 152 " --> pdb=" O PHE D 148 " (cutoff:3.500A) Processing helix chain 'D' and resid 173 through 179 removed outlier: 3.616A pdb=" N LEU D 179 " --> pdb=" O LEU D 175 " (cutoff:3.500A) Processing helix chain 'D' and resid 180 through 200 Proline residue: D 191 - end of helix removed outlier: 3.581A pdb=" N PHE D 194 " --> pdb=" O VAL D 190 " (cutoff:3.500A) Processing helix chain 'D' and resid 207 through 215 removed outlier: 3.658A pdb=" N ARG D 210 " --> pdb=" O ARG D 207 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU D 214 " --> pdb=" O ALA D 211 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ILE D 215 " --> pdb=" O LEU D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 216 through 224 Processing helix chain 'D' and resid 231 through 260 Processing helix chain 'D' and resid 261 through 265 Processing helix chain 'D' and resid 273 through 286 Processing helix chain 'D' and resid 297 through 327 removed outlier: 3.636A pdb=" N PHE D 306 " --> pdb=" O LEU D 302 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N LEU D 312 " --> pdb=" O ILE D 308 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N ALA D 313 " --> pdb=" O LEU D 309 " (cutoff:3.500A) Proline residue: D 320 - end of helix Processing helix chain 'D' and resid 352 through 364 removed outlier: 3.617A pdb=" N ASP D 362 " --> pdb=" O ASN D 358 " (cutoff:3.500A) Processing helix chain 'D' and resid 384 through 394 Processing helix chain 'D' and resid 407 through 414 Processing helix chain 'D' and resid 415 through 419 Processing helix chain 'D' and resid 432 through 451 removed outlier: 3.817A pdb=" N GLU D 436 " --> pdb=" O ASP D 432 " (cutoff:3.500A) Processing helix chain 'D' and resid 462 through 470 removed outlier: 3.794A pdb=" N LYS D 466 " --> pdb=" O GLN D 462 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ALA D 467 " --> pdb=" O TYR D 463 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N HIS D 468 " --> pdb=" O HIS D 464 " (cutoff:3.500A) Processing helix chain 'D' and resid 486 through 498 Processing helix chain 'D' and resid 502 through 509 Processing helix chain 'D' and resid 523 through 533 removed outlier: 3.959A pdb=" N TYR D 527 " --> pdb=" O THR D 523 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY D 531 " --> pdb=" O TYR D 527 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N SER D 533 " --> pdb=" O LEU D 529 " (cutoff:3.500A) Processing helix chain 'D' and resid 549 through 562 Processing helix chain 'D' and resid 603 through 609 removed outlier: 3.557A pdb=" N ARG D 607 " --> pdb=" O GLU D 604 " (cutoff:3.500A) Processing helix chain 'D' and resid 699 through 703 Processing helix chain 'D' and resid 706 through 713 Processing helix chain 'D' and resid 734 through 739 Processing helix chain 'D' and resid 740 through 743 removed outlier: 3.885A pdb=" N ALA D 743 " --> pdb=" O PRO D 740 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 740 through 743' Processing helix chain 'D' and resid 747 through 751 removed outlier: 3.593A pdb=" N LEU D 751 " --> pdb=" O TYR D 748 " (cutoff:3.500A) Processing helix chain 'D' and resid 759 through 765 removed outlier: 4.178A pdb=" N ARG D 765 " --> pdb=" O GLU D 761 " (cutoff:3.500A) Processing helix chain 'D' and resid 766 through 770 Processing helix chain 'D' and resid 785 through 792 removed outlier: 3.605A pdb=" N VAL D 792 " --> pdb=" O ASP D 788 " (cutoff:3.500A) Processing helix chain 'D' and resid 793 through 797 removed outlier: 3.636A pdb=" N CYS D 797 " --> pdb=" O ILE D 794 " (cutoff:3.500A) Processing helix chain 'D' and resid 817 through 829 removed outlier: 3.514A pdb=" N LYS D 828 " --> pdb=" O SER D 824 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N SER D 829 " --> pdb=" O LEU D 825 " (cutoff:3.500A) Processing helix chain 'D' and resid 872 through 876 removed outlier: 3.617A pdb=" N ASN D 875 " --> pdb=" O THR D 872 " (cutoff:3.500A) Processing helix chain 'D' and resid 884 through 891 removed outlier: 3.695A pdb=" N VAL D 888 " --> pdb=" O ASP D 885 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N GLN D 889 " --> pdb=" O THR D 886 " (cutoff:3.500A) Processing helix chain 'D' and resid 902 through 905 Processing helix chain 'D' and resid 906 through 912 Processing helix chain 'D' and resid 918 through 921 removed outlier: 3.635A pdb=" N ASP D 921 " --> pdb=" O SER D 918 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 918 through 921' Processing helix chain 'D' and resid 922 through 930 removed outlier: 3.683A pdb=" N TYR D 928 " --> pdb=" O MET D 924 " (cutoff:3.500A) Processing helix chain 'D' and resid 932 through 942 Processing helix chain 'D' and resid 946 through 957 Processing helix chain 'D' and resid 969 through 973 removed outlier: 3.937A pdb=" N ARG D 972 " --> pdb=" O LEU D 969 " (cutoff:3.500A) Processing helix chain 'D' and resid 995 through 1008 Processing sheet with id=AA1, first strand: chain 'A' and resid 139 through 140 removed outlier: 3.880A pdb=" N SER A 140 " --> pdb=" O SER A 202 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N SER A 202 " --> pdb=" O SER A 140 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 398 through 402 removed outlier: 3.542A pdb=" N HIS A 379 " --> pdb=" O TYR A 401 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N GLY A 349 " --> pdb=" O LEU A 378 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N HIS A 344 " --> pdb=" O ALA A 421 " (cutoff:3.500A) removed outlier: 8.719A pdb=" N LEU A 423 " --> pdb=" O HIS A 344 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N VAL A 346 " --> pdb=" O LEU A 423 " (cutoff:3.500A) removed outlier: 7.710A pdb=" N LEU A 425 " --> pdb=" O VAL A 346 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N CYS A 348 " --> pdb=" O LEU A 425 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N CYS A 422 " --> pdb=" O ILE A 457 " (cutoff:3.500A) removed outlier: 8.205A pdb=" N GLN A 459 " --> pdb=" O CYS A 422 " (cutoff:3.500A) removed outlier: 7.816A pdb=" N ILE A 424 " --> pdb=" O GLN A 459 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 535 through 539 removed outlier: 4.017A pdb=" N ALA A 567 " --> pdb=" O PHE A 596 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N ILE A 598 " --> pdb=" O MET A 565 " (cutoff:3.500A) removed outlier: 5.900A pdb=" N MET A 565 " --> pdb=" O ILE A 598 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU A 580 " --> pdb=" O ILE A 568 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 686 through 687 removed outlier: 4.415A pdb=" N TYR A 686 " --> pdb=" O GLY A 962 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 776 through 780 removed outlier: 6.528A pdb=" N ILE A 754 " --> pdb=" O SER A 777 " (cutoff:3.500A) removed outlier: 7.768A pdb=" N LEU A 779 " --> pdb=" O ILE A 754 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N PHE A 756 " --> pdb=" O LEU A 779 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N VAL A 719 " --> pdb=" O VAL A 755 " (cutoff:3.500A) removed outlier: 7.556A pdb=" N VAL A 757 " --> pdb=" O VAL A 719 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL A 721 " --> pdb=" O VAL A 757 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL A 720 " --> pdb=" O MET A 799 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N CYS A 800 " --> pdb=" O ILE A 879 " (cutoff:3.500A) removed outlier: 7.854A pdb=" N GLU A 881 " --> pdb=" O CYS A 800 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N ILE A 802 " --> pdb=" O GLU A 881 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 976 through 981 removed outlier: 3.967A pdb=" N GLY A1013 " --> pdb=" O PHE A1050 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N LEU A1052 " --> pdb=" O CYS A1011 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N CYS A1011 " --> pdb=" O LEU A1052 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 139 through 140 removed outlier: 3.885A pdb=" N SER B 140 " --> pdb=" O SER B 202 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER B 202 " --> pdb=" O SER B 140 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'B' and resid 398 through 402 removed outlier: 3.541A pdb=" N HIS B 379 " --> pdb=" O TYR B 401 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N GLY B 349 " --> pdb=" O LEU B 378 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N HIS B 344 " --> pdb=" O ALA B 421 " (cutoff:3.500A) removed outlier: 8.718A pdb=" N LEU B 423 " --> pdb=" O HIS B 344 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VAL B 346 " --> pdb=" O LEU B 423 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N LEU B 425 " --> pdb=" O VAL B 346 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N CYS B 348 " --> pdb=" O LEU B 425 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N CYS B 422 " --> pdb=" O ILE B 457 " (cutoff:3.500A) removed outlier: 8.179A pdb=" N GLN B 459 " --> pdb=" O CYS B 422 " (cutoff:3.500A) removed outlier: 7.803A pdb=" N ILE B 424 " --> pdb=" O GLN B 459 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 535 through 539 removed outlier: 3.933A pdb=" N ALA B 567 " --> pdb=" O PHE B 596 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N ILE B 598 " --> pdb=" O MET B 565 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N MET B 565 " --> pdb=" O ILE B 598 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 686 through 687 removed outlier: 4.415A pdb=" N TYR B 686 " --> pdb=" O GLY B 962 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 776 through 780 removed outlier: 6.530A pdb=" N ILE B 754 " --> pdb=" O SER B 777 " (cutoff:3.500A) removed outlier: 7.770A pdb=" N LEU B 779 " --> pdb=" O ILE B 754 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N PHE B 756 " --> pdb=" O LEU B 779 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N VAL B 719 " --> pdb=" O VAL B 755 " (cutoff:3.500A) removed outlier: 7.561A pdb=" N VAL B 757 " --> pdb=" O VAL B 719 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N VAL B 721 " --> pdb=" O VAL B 757 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL B 720 " --> pdb=" O MET B 799 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N CYS B 800 " --> pdb=" O ILE B 879 " (cutoff:3.500A) removed outlier: 7.851A pdb=" N GLU B 881 " --> pdb=" O CYS B 800 " (cutoff:3.500A) removed outlier: 7.470A pdb=" N ILE B 802 " --> pdb=" O GLU B 881 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 976 through 981 removed outlier: 3.973A pdb=" N GLY B1013 " --> pdb=" O PHE B1050 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N LEU B1052 " --> pdb=" O CYS B1011 " (cutoff:3.500A) removed outlier: 5.669A pdb=" N CYS B1011 " --> pdb=" O LEU B1052 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 139 through 140 removed outlier: 3.875A pdb=" N SER C 140 " --> pdb=" O SER C 202 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N SER C 202 " --> pdb=" O SER C 140 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'C' and resid 398 through 402 removed outlier: 3.545A pdb=" N HIS C 379 " --> pdb=" O TYR C 401 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N GLY C 349 " --> pdb=" O LEU C 378 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N HIS C 344 " --> pdb=" O ALA C 421 " (cutoff:3.500A) removed outlier: 8.716A pdb=" N LEU C 423 " --> pdb=" O HIS C 344 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N VAL C 346 " --> pdb=" O LEU C 423 " (cutoff:3.500A) removed outlier: 7.708A pdb=" N LEU C 425 " --> pdb=" O VAL C 346 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N CYS C 348 " --> pdb=" O LEU C 425 " (cutoff:3.500A) removed outlier: 6.290A pdb=" N CYS C 422 " --> pdb=" O ILE C 457 " (cutoff:3.500A) removed outlier: 8.187A pdb=" N GLN C 459 " --> pdb=" O CYS C 422 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N ILE C 424 " --> pdb=" O GLN C 459 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 535 through 539 removed outlier: 3.943A pdb=" N ALA C 567 " --> pdb=" O PHE C 596 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N ILE C 598 " --> pdb=" O MET C 565 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N MET C 565 " --> pdb=" O ILE C 598 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 686 through 687 removed outlier: 4.412A pdb=" N TYR C 686 " --> pdb=" O GLY C 962 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 776 through 780 removed outlier: 6.529A pdb=" N ILE C 754 " --> pdb=" O SER C 777 " (cutoff:3.500A) removed outlier: 7.770A pdb=" N LEU C 779 " --> pdb=" O ILE C 754 " (cutoff:3.500A) removed outlier: 6.140A pdb=" N PHE C 756 " --> pdb=" O LEU C 779 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N VAL C 719 " --> pdb=" O VAL C 755 " (cutoff:3.500A) removed outlier: 7.561A pdb=" N VAL C 757 " --> pdb=" O VAL C 719 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N VAL C 721 " --> pdb=" O VAL C 757 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL C 720 " --> pdb=" O MET C 799 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N CYS C 800 " --> pdb=" O ILE C 879 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N GLU C 881 " --> pdb=" O CYS C 800 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N ILE C 802 " --> pdb=" O GLU C 881 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 976 through 981 removed outlier: 3.980A pdb=" N GLY C1013 " --> pdb=" O PHE C1050 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N LEU C1052 " --> pdb=" O CYS C1011 " (cutoff:3.500A) removed outlier: 5.682A pdb=" N CYS C1011 " --> pdb=" O LEU C1052 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 139 through 140 removed outlier: 3.852A pdb=" N SER D 140 " --> pdb=" O SER D 202 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER D 202 " --> pdb=" O SER D 140 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'D' and resid 398 through 402 removed outlier: 3.543A pdb=" N HIS D 379 " --> pdb=" O TYR D 401 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLY D 349 " --> pdb=" O LEU D 378 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N HIS D 344 " --> pdb=" O ALA D 421 " (cutoff:3.500A) removed outlier: 8.716A pdb=" N LEU D 423 " --> pdb=" O HIS D 344 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL D 346 " --> pdb=" O LEU D 423 " (cutoff:3.500A) removed outlier: 7.710A pdb=" N LEU D 425 " --> pdb=" O VAL D 346 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N CYS D 348 " --> pdb=" O LEU D 425 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N CYS D 422 " --> pdb=" O ILE D 457 " (cutoff:3.500A) removed outlier: 8.179A pdb=" N GLN D 459 " --> pdb=" O CYS D 422 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N ILE D 424 " --> pdb=" O GLN D 459 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 535 through 539 removed outlier: 3.949A pdb=" N ALA D 567 " --> pdb=" O PHE D 596 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N ILE D 598 " --> pdb=" O MET D 565 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N MET D 565 " --> pdb=" O ILE D 598 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'D' and resid 686 through 687 removed outlier: 4.407A pdb=" N TYR D 686 " --> pdb=" O GLY D 962 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 776 through 780 removed outlier: 6.530A pdb=" N ILE D 754 " --> pdb=" O SER D 777 " (cutoff:3.500A) removed outlier: 7.770A pdb=" N LEU D 779 " --> pdb=" O ILE D 754 " (cutoff:3.500A) removed outlier: 6.140A pdb=" N PHE D 756 " --> pdb=" O LEU D 779 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N VAL D 719 " --> pdb=" O VAL D 755 " (cutoff:3.500A) removed outlier: 7.560A pdb=" N VAL D 757 " --> pdb=" O VAL D 719 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N VAL D 721 " --> pdb=" O VAL D 757 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL D 720 " --> pdb=" O MET D 799 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N CYS D 800 " --> pdb=" O ILE D 879 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N GLU D 881 " --> pdb=" O CYS D 800 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N ILE D 802 " --> pdb=" O GLU D 881 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 976 through 981 removed outlier: 3.978A pdb=" N GLY D1013 " --> pdb=" O PHE D1050 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N LEU D1052 " --> pdb=" O CYS D1011 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N CYS D1011 " --> pdb=" O LEU D1052 " (cutoff:3.500A) 1283 hydrogen bonds defined for protein. 3538 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: 6.67 Time building geometry restraints manager: 3.72 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 5139 1.33 - 1.45: 8343 1.45 - 1.57: 18634 1.57 - 1.69: 144 1.69 - 1.82: 276 Bond restraints: 32536 Sorted by residual: bond pdb=" N PRO D 191 " pdb=" CA PRO D 191 " ideal model delta sigma weight residual 1.465 1.495 -0.031 2.03e-02 2.43e+03 2.27e+00 bond pdb=" N PRO A 191 " pdb=" CA PRO A 191 " ideal model delta sigma weight residual 1.465 1.495 -0.031 2.03e-02 2.43e+03 2.27e+00 bond pdb=" N PRO C 191 " pdb=" CA PRO C 191 " ideal model delta sigma weight residual 1.465 1.495 -0.030 2.03e-02 2.43e+03 2.23e+00 bond pdb=" N PRO B 191 " pdb=" CA PRO B 191 " ideal model delta sigma weight residual 1.465 1.495 -0.030 2.03e-02 2.43e+03 2.16e+00 bond pdb=" C PRO C 191 " pdb=" N PRO C 192 " ideal model delta sigma weight residual 1.335 1.352 -0.018 1.28e-02 6.10e+03 1.91e+00 ... (remaining 32531 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.92: 43269 1.92 - 3.84: 578 3.84 - 5.76: 104 5.76 - 7.67: 28 7.67 - 9.59: 13 Bond angle restraints: 43992 Sorted by residual: angle pdb=" N GLY D 205 " pdb=" CA GLY D 205 " pdb=" C GLY D 205 " ideal model delta sigma weight residual 111.36 116.04 -4.68 1.17e+00 7.31e-01 1.60e+01 angle pdb=" N GLY A 205 " pdb=" CA GLY A 205 " pdb=" C GLY A 205 " ideal model delta sigma weight residual 111.36 116.02 -4.66 1.17e+00 7.31e-01 1.59e+01 angle pdb=" N GLY B 205 " pdb=" CA GLY B 205 " pdb=" C GLY B 205 " ideal model delta sigma weight residual 111.36 116.01 -4.65 1.17e+00 7.31e-01 1.58e+01 angle pdb=" N GLY C 205 " pdb=" CA GLY C 205 " pdb=" C GLY C 205 " ideal model delta sigma weight residual 111.36 115.98 -4.62 1.17e+00 7.31e-01 1.56e+01 angle pdb=" N PRO D 191 " pdb=" CA PRO D 191 " pdb=" C PRO D 191 " ideal model delta sigma weight residual 110.70 115.33 -4.63 1.22e+00 6.72e-01 1.44e+01 ... (remaining 43987 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.18: 16557 21.18 - 42.37: 1848 42.37 - 63.55: 423 63.55 - 84.73: 58 84.73 - 105.92: 13 Dihedral angle restraints: 18899 sinusoidal: 8239 harmonic: 10660 Sorted by residual: dihedral pdb=" C10 CLR A1517 " pdb=" C1 CLR A1517 " pdb=" C2 CLR A1517 " pdb=" C3 CLR A1517 " ideal model delta sinusoidal sigma weight residual -56.83 49.09 -105.92 1 3.00e+01 1.11e-03 1.36e+01 dihedral pdb=" C10 CLR C1520 " pdb=" C1 CLR C1520 " pdb=" C2 CLR C1520 " pdb=" C3 CLR C1520 " ideal model delta sinusoidal sigma weight residual -56.83 49.04 -105.87 1 3.00e+01 1.11e-03 1.36e+01 dihedral pdb=" C10 CLR B1516 " pdb=" C1 CLR B1516 " pdb=" C2 CLR B1516 " pdb=" C3 CLR B1516 " ideal model delta sinusoidal sigma weight residual -56.83 48.85 -105.68 1 3.00e+01 1.11e-03 1.35e+01 ... (remaining 18896 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 3103 0.033 - 0.066: 1175 0.066 - 0.100: 380 0.100 - 0.133: 185 0.133 - 0.166: 13 Chirality restraints: 4856 Sorted by residual: chirality pdb=" CA THR B 968 " pdb=" N THR B 968 " pdb=" C THR B 968 " pdb=" CB THR B 968 " both_signs ideal model delta sigma weight residual False 2.53 2.36 0.17 2.00e-01 2.50e+01 6.88e-01 chirality pdb=" CA THR A 968 " pdb=" N THR A 968 " pdb=" C THR A 968 " pdb=" CB THR A 968 " both_signs ideal model delta sigma weight residual False 2.53 2.36 0.16 2.00e-01 2.50e+01 6.72e-01 chirality pdb=" CA THR D 968 " pdb=" N THR D 968 " pdb=" C THR D 968 " pdb=" CB THR D 968 " both_signs ideal model delta sigma weight residual False 2.53 2.36 0.16 2.00e-01 2.50e+01 6.68e-01 ... (remaining 4853 not shown) Planarity restraints: 5180 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY A 985 " -0.053 5.00e-02 4.00e+02 7.99e-02 1.02e+01 pdb=" N PRO A 986 " 0.138 5.00e-02 4.00e+02 pdb=" CA PRO A 986 " -0.042 5.00e-02 4.00e+02 pdb=" CD PRO A 986 " -0.044 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR C 965 " 0.052 5.00e-02 4.00e+02 7.88e-02 9.93e+00 pdb=" N PRO C 966 " -0.136 5.00e-02 4.00e+02 pdb=" CA PRO C 966 " 0.041 5.00e-02 4.00e+02 pdb=" CD PRO C 966 " 0.044 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR A 965 " 0.052 5.00e-02 4.00e+02 7.87e-02 9.92e+00 pdb=" N PRO A 966 " -0.136 5.00e-02 4.00e+02 pdb=" CA PRO A 966 " 0.041 5.00e-02 4.00e+02 pdb=" CD PRO A 966 " 0.044 5.00e-02 4.00e+02 ... (remaining 5177 not shown) Histogram of nonbonded interaction distances: 2.32 - 2.84: 9573 2.84 - 3.35: 25965 3.35 - 3.87: 49566 3.87 - 4.38: 58280 4.38 - 4.90: 103874 Nonbonded interactions: 247258 Sorted by model distance: nonbonded pdb=" O LYS C1002 " pdb=" OG1 THR C1006 " model vdw 2.321 3.040 nonbonded pdb=" O LYS D1002 " pdb=" OG1 THR D1006 " model vdw 2.322 3.040 nonbonded pdb=" O LYS A1002 " pdb=" OG1 THR A1006 " model vdw 2.327 3.040 nonbonded pdb=" O LYS B1002 " pdb=" OG1 THR B1006 " model vdw 2.331 3.040 nonbonded pdb=" O GLY D 102 " pdb=" OG SER D 106 " model vdw 2.343 3.040 ... (remaining 247253 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 19 through 825 or resid 827 through 1418 or (resid 1512 an \ d (name C1 or name C2 or name O11 or name O12 or name O13 or name O14)) or (resi \ d 1514 and (name N or name C1 or name C11 or name C12 or name C13 or name C14 or \ name C15 or name C2 or name C3 or name O11 or name O12 or name O13 or name O14 \ or name O21 or name O31 or name P )) or (resid 1518 and (name N or name C1 or na \ me C11 or name C12 or name C13 or name C14 or name C15 or name C2 or name C21 or \ name C22 or name C23 or name C24 or name C25 or name C26 or name O11 or name O1 \ 2 or name O13 or name O14 or name O21 or name O22 or name O31 or name O32 or nam \ e P )) or (resid 1521 and (name N or name C1 or name C11 or name C12 or name C13 \ or name C14 or name C15 or name C2 or name C21 or name C22 or name C23 or name \ C24 or name C25 or name C26 or name C27 or name C28 or name C29 or name C3 or na \ me C31 or name C32 or name O11 or name O12 or name O13 or name O14 or name O21 o \ r name O22 or name O31 or name O32 or name P )) or (resid 1522 and (name N or na \ me C1 or name C11 or name C12 or name C13 or name C14 or name C15 or name C2 or \ name C21 or name C22 or name C23 or name C3 or name C31 or name C32 or name C33 \ or name C34 or name C35 or name C36 or name C37 or name C38 or name O11 or name \ O12 or name O13 or name O14 or name O21 or name O22 or name O31 or name O32 or n \ ame P )) or (resid 1530 and (name C31 or name C32 or name C33 or name C34)) or ( \ resid 1531 and (name C1 or name C2 or name C21 or name C22 or name C3 or name O2 \ 1 or name O22 or name O31)))) selection = (chain 'B' and (resid 19 through 825 or resid 827 through 1418 or (resid 1512 an \ d (name C1 or name C2 or name O11 or name O12 or name O13 or name O14)) or (resi \ d 1514 and (name N or name C1 or name C11 or name C12 or name C13 or name C14 or \ name C15 or name C2 or name C3 or name O11 or name O12 or name O13 or name O14 \ or name O21 or name O31 or name P )) or (resid 1518 and (name N or name C1 or na \ me C11 or name C12 or name C13 or name C14 or name C15 or name C2 or name C21 or \ name C22 or name C23 or name C24 or name C25 or name C26 or name O11 or name O1 \ 2 or name O13 or name O14 or name O21 or name O22 or name O31 or name O32 or nam \ e P )) or (resid 1521 and (name N or name C1 or name C11 or name C12 or name C13 \ or name C14 or name C15 or name C2 or name C21 or name C22 or name C23 or name \ C24 or name C25 or name C26 or name C27 or name C28 or name C29 or name C3 or na \ me C31 or name C32 or name O11 or name O12 or name O13 or name O14 or name O21 o \ r name O22 or name O31 or name O32 or name P )) or (resid 1522 and (name N or na \ me C1 or name C11 or name C12 or name C13 or name C14 or name C15 or name C2 or \ name C21 or name C22 or name C23 or name C3 or name C31 or name C32 or name C33 \ or name C34 or name C35 or name C36 or name C37 or name C38 or name O11 or name \ O12 or name O13 or name O14 or name O21 or name O22 or name O31 or name O32 or n \ ame P )) or (resid 1530 and (name C31 or name C32 or name C33 or name C34)) or ( \ resid 1531 and (name C1 or name C2 or name C21 or name C22 or name C3 or name O2 \ 1 or name O22 or name O31)))) selection = (chain 'C' and (resid 19 through 825 or resid 827 through 1418 or (resid 1512 an \ d (name C1 or name C2 or name O11 or name O12 or name O13 or name O14)) or resid \ 1514 or (resid 1518 and (name N or name C1 or name C11 or name C12 or name C13 \ or name C14 or name C15 or name C2 or name C21 or name C22 or name C23 or name C \ 24 or name C25 or name C26 or name O11 or name O12 or name O13 or name O14 or na \ me O21 or name O22 or name O31 or name O32 or name P )) or (resid 1521 and (name \ N or name C1 or name C11 or name C12 or name C13 or name C14 or name C15 or nam \ e C2 or name C21 or name C22 or name C23 or name C24 or name C25 or name C26 or \ name C27 or name C28 or name C29 or name C3 or name C31 or name C32 or name O11 \ or name O12 or name O13 or name O14 or name O21 or name O22 or name O31 or name \ O32 or name P )) or (resid 1522 and (name N or name C1 or name C11 or name C12 o \ r name C13 or name C14 or name C15 or name C2 or name C21 or name C22 or name C2 \ 3 or name C3 or name C31 or name C32 or name C33 or name C34 or name C35 or name \ C36 or name C37 or name C38 or name O11 or name O12 or name O13 or name O14 or \ name O21 or name O22 or name O31 or name O32 or name P )) or (resid 1530 and (na \ me C31 or name C32 or name C33 or name C34)) or (resid 1531 and (name C1 or name \ C2 or name C21 or name C22 or name C3 or name O21 or name O22 or name O31)))) selection = (chain 'D' and (resid 19 through 825 or resid 827 through 1418 or (resid 1512 an \ d (name C1 or name C2 or name O11 or name O12 or name O13 or name O14)) or resid \ 1514 or (resid 1518 and (name N or name C1 or name C11 or name C12 or name C13 \ or name C14 or name C15 or name C2 or name C21 or name C22 or name C23 or name C \ 24 or name C25 or name C26 or name O11 or name O12 or name O13 or name O14 or na \ me O21 or name O22 or name O31 or name O32 or name P )) or (resid 1521 and (name \ N or name C1 or name C11 or name C12 or name C13 or name C14 or name C15 or nam \ e C2 or name C21 or name C22 or name C23 or name C24 or name C25 or name C26 or \ name C27 or name C28 or name C29 or name C3 or name C31 or name C32 or name O11 \ or name O12 or name O13 or name O14 or name O21 or name O22 or name O31 or name \ O32 or name P )) or (resid 1522 and (name N or name C1 or name C11 or name C12 o \ r name C13 or name C14 or name C15 or name C2 or name C21 or name C22 or name C2 \ 3 or name C3 or name C31 or name C32 or name C33 or name C34 or name C35 or name \ C36 or name C37 or name C38 or name O11 or name O12 or name O13 or name O14 or \ name O21 or name O22 or name O31 or name O32 or name P )) or (resid 1530 and (na \ me C31 or name C32 or name C33 or name C34)) or (resid 1531 and (name C1 or name \ C2 or name C21 or name C22 or name C3 or name O21 or name O22 or name O31)))) } 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=0.32 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.980 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 0.610 Check model and map are aligned: 0.070 Set scattering table: 0.040 Process input model: 35.910 Find NCS groups from input model: 1.090 Set up NCS constraints: 0.100 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:7.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 51.700 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8767 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 : 0.002 0.040 32556 Z= 0.131 Angle : 0.604 9.594 43992 Z= 0.311 Chirality : 0.042 0.166 4856 Planarity : 0.005 0.080 5180 Dihedral : 17.842 105.916 11995 Min Nonbonded Distance : 2.321 Molprobity Statistics. All-atom Clashscore : 2.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 3.45 % Allowed : 23.63 % Favored : 72.92 % 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: -0.85 (0.13), residues: 3540 helix: -0.27 (0.11), residues: 1724 sheet: 0.75 (0.28), residues: 380 loop : -1.18 (0.14), residues: 1436 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG D 44 TYR 0.032 0.001 TYR B1007 PHE 0.017 0.001 PHE A 144 TRP 0.014 0.001 TRP D 93 HIS 0.016 0.001 HIS D 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00249 / 0.13 (32536) covalent geometry : angle 0.60358 / 0.31 (43992) hydrogen bonds : bond 0.15601 / 10.24 ( 1283) hydrogen bonds : angle 5.30427 / 3.81 ( 3538) Misc. bond : bond 0.00055 / 0.03 ( 20) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 403 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 299 time to evaluate : 1.356 Fit side-chains REVERT: A 587 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8258 (mm) REVERT: B 43 TRP cc_start: 0.6798 (OUTLIER) cc_final: 0.6066 (t60) REVERT: B 587 LEU cc_start: 0.8707 (tt) cc_final: 0.8210 (mm) REVERT: C 587 LEU cc_start: 0.8724 (OUTLIER) cc_final: 0.8226 (mm) REVERT: C 983 LEU cc_start: 0.8342 (OUTLIER) cc_final: 0.7758 (mp) REVERT: D 587 LEU cc_start: 0.8725 (OUTLIER) cc_final: 0.8209 (mm) outliers start: 104 outliers final: 89 residues processed: 388 average time/residue: 0.4724 time to fit residues: 232.3195 Evaluate side-chains 384 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 290 time to evaluate : 1.076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 115 LEU Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 256 VAL Chi-restraints excluded: chain A residue 286 SER Chi-restraints excluded: chain A residue 382 SER Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 587 LEU Chi-restraints excluded: chain A residue 708 SER Chi-restraints excluded: chain A residue 755 VAL Chi-restraints excluded: chain A residue 817 ASP Chi-restraints excluded: chain A residue 824 SER Chi-restraints excluded: chain A residue 871 THR Chi-restraints excluded: chain A residue 880 THR Chi-restraints excluded: chain A residue 917 VAL Chi-restraints excluded: chain A residue 925 SER Chi-restraints excluded: chain A residue 941 VAL Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 1033 VAL Chi-restraints excluded: chain B residue 31 VAL Chi-restraints excluded: chain B residue 43 TRP Chi-restraints excluded: chain B residue 48 TYR Chi-restraints excluded: chain B residue 196 SER Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain B residue 253 ILE Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 286 SER Chi-restraints excluded: chain B residue 382 SER Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 817 ASP Chi-restraints excluded: chain B residue 824 SER Chi-restraints excluded: chain B residue 871 THR Chi-restraints excluded: chain B residue 880 THR Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 922 SER Chi-restraints excluded: chain B residue 925 SER Chi-restraints excluded: chain B residue 941 VAL Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 982 LEU Chi-restraints excluded: chain B residue 1033 VAL Chi-restraints excluded: chain C residue 31 VAL Chi-restraints excluded: chain C residue 48 TYR Chi-restraints excluded: chain C residue 133 ASP Chi-restraints excluded: chain C residue 196 SER Chi-restraints excluded: chain C residue 230 SER Chi-restraints excluded: chain C residue 253 ILE Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain C residue 286 SER Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain C residue 382 SER Chi-restraints excluded: chain C residue 416 ILE Chi-restraints excluded: chain C residue 587 LEU Chi-restraints excluded: chain C residue 708 SER Chi-restraints excluded: chain C residue 755 VAL Chi-restraints excluded: chain C residue 817 ASP Chi-restraints excluded: chain C residue 824 SER Chi-restraints excluded: chain C residue 871 THR Chi-restraints excluded: chain C residue 880 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 922 SER Chi-restraints excluded: chain C residue 925 SER Chi-restraints excluded: chain C residue 941 VAL Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 974 ARG Chi-restraints excluded: chain C residue 983 LEU Chi-restraints excluded: chain C residue 1033 VAL Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 48 TYR Chi-restraints excluded: chain D residue 196 SER Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain D residue 253 ILE Chi-restraints excluded: chain D residue 256 VAL Chi-restraints excluded: chain D residue 286 SER Chi-restraints excluded: chain D residue 362 ASP Chi-restraints excluded: chain D residue 382 SER Chi-restraints excluded: chain D residue 416 ILE Chi-restraints excluded: chain D residue 587 LEU Chi-restraints excluded: chain D residue 708 SER Chi-restraints excluded: chain D residue 755 VAL Chi-restraints excluded: chain D residue 817 ASP Chi-restraints excluded: chain D residue 824 SER Chi-restraints excluded: chain D residue 871 THR Chi-restraints excluded: chain D residue 880 THR Chi-restraints excluded: chain D residue 917 VAL Chi-restraints excluded: chain D residue 922 SER Chi-restraints excluded: chain D residue 925 SER Chi-restraints excluded: chain D residue 941 VAL Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 974 ARG Chi-restraints excluded: chain D residue 1033 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 197 optimal weight: 0.6980 chunk 215 optimal weight: 4.9990 chunk 20 optimal weight: 5.9990 chunk 132 optimal weight: 0.0980 chunk 261 optimal weight: 2.9990 chunk 248 optimal weight: 7.9990 chunk 207 optimal weight: 2.9990 chunk 155 optimal weight: 0.6980 chunk 244 optimal weight: 4.9990 chunk 183 optimal weight: 10.0000 chunk 298 optimal weight: 0.0470 overall best weight: 0.9080 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 449 ASN A 451 HIS A 471 ASN A 496 GLN A 586 HIS A 590 GLN A 893 GLN A 907 GLN A 967 GLN A1027 GLN B 449 ASN B 451 HIS B 471 ASN B 496 GLN B 586 HIS B 590 GLN B 893 GLN B 907 GLN B 967 GLN B1027 GLN C 449 ASN C 451 HIS C 471 ASN C 496 GLN C 586 HIS C 590 GLN C 893 GLN C 907 GLN C 967 GLN C1027 GLN D 451 HIS D 471 ASN D 496 GLN D 586 HIS D 590 GLN D 893 GLN D 907 GLN D 967 GLN D1027 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3803 r_free = 0.3803 target = 0.151900 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3246 r_free = 0.3246 target = 0.103268 restraints weight = 69402.322| |-----------------------------------------------------------------------------| r_work (start): 0.3223 rms_B_bonded: 3.04 r_work: 0.3085 rms_B_bonded: 3.79 restraints_weight: 0.5000 r_work (final): 0.3085 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3100 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3100 r_free = 0.3100 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3100 r_free = 0.3100 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 5 (12 function evaluations) r_final: 0.3100 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8282 moved from start: 0.0671 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 32556 Z= 0.097 Angle : 0.453 6.360 43992 Z= 0.231 Chirality : 0.039 0.145 4856 Planarity : 0.004 0.067 5180 Dihedral : 14.278 106.781 5573 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 2.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 2.78 % Allowed : 23.06 % Favored : 74.16 % 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: 0.06 (0.14), residues: 3540 helix: 0.58 (0.13), residues: 1704 sheet: 0.88 (0.29), residues: 360 loop : -0.73 (0.15), residues: 1476 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG D 972 TYR 0.009 0.001 TYR A 928 PHE 0.012 0.001 PHE C 307 TRP 0.013 0.001 TRP A 100 HIS 0.007 0.001 HIS B 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00209 / 0.10 (32536) covalent geometry : angle 0.45285 / 0.23 (43992) hydrogen bonds : bond 0.04248 / 2.79 ( 1283) hydrogen bonds : angle 4.38161 / 3.14 ( 3538) Misc. bond : bond 0.00029 / 0.01 ( 20) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 373 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 83 poor density : 290 time to evaluate : 1.281 Fit side-chains REVERT: A 586 HIS cc_start: 0.7116 (OUTLIER) cc_final: 0.6735 (p90) REVERT: A 587 LEU cc_start: 0.8587 (tt) cc_final: 0.7993 (mm) REVERT: A 983 LEU cc_start: 0.8090 (OUTLIER) cc_final: 0.7542 (mp) REVERT: A 1005 LYS cc_start: 0.7364 (OUTLIER) cc_final: 0.6836 (tppt) REVERT: B 147 ASP cc_start: 0.6485 (OUTLIER) cc_final: 0.6249 (t0) REVERT: B 983 LEU cc_start: 0.8089 (OUTLIER) cc_final: 0.7521 (mp) REVERT: B 1005 LYS cc_start: 0.7311 (OUTLIER) cc_final: 0.6793 (tppt) REVERT: C 147 ASP cc_start: 0.6472 (OUTLIER) cc_final: 0.6252 (t0) REVERT: C 1005 LYS cc_start: 0.7365 (OUTLIER) cc_final: 0.6830 (tppt) REVERT: D 147 ASP cc_start: 0.6473 (OUTLIER) cc_final: 0.6246 (t0) REVERT: D 983 LEU cc_start: 0.8066 (OUTLIER) cc_final: 0.7521 (mp) REVERT: D 1005 LYS cc_start: 0.7391 (OUTLIER) cc_final: 0.6859 (tppt) outliers start: 83 outliers final: 44 residues processed: 341 average time/residue: 0.5586 time to fit residues: 233.0432 Evaluate side-chains 332 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 277 time to evaluate : 1.077 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 204 LEU Chi-restraints excluded: chain A residue 382 SER Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 755 VAL Chi-restraints excluded: chain A residue 880 THR Chi-restraints excluded: chain A residue 941 VAL Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 982 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain A residue 1005 LYS Chi-restraints excluded: chain A residue 1033 VAL Chi-restraints excluded: chain B residue 31 VAL Chi-restraints excluded: chain B residue 133 ASP Chi-restraints excluded: chain B residue 147 ASP Chi-restraints excluded: chain B residue 204 LEU Chi-restraints excluded: chain B residue 382 SER Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 587 LEU Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 880 THR Chi-restraints excluded: chain B residue 941 VAL Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 983 LEU Chi-restraints excluded: chain B residue 1005 LYS Chi-restraints excluded: chain B residue 1033 VAL Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 147 ASP Chi-restraints excluded: chain C residue 382 SER Chi-restraints excluded: chain C residue 416 ILE Chi-restraints excluded: chain C residue 755 VAL Chi-restraints excluded: chain C residue 880 THR Chi-restraints excluded: chain C residue 941 VAL Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 974 ARG Chi-restraints excluded: chain C residue 982 LEU Chi-restraints excluded: chain C residue 1005 LYS Chi-restraints excluded: chain C residue 1033 VAL Chi-restraints excluded: chain D residue 104 MET Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain D residue 133 ASP Chi-restraints excluded: chain D residue 147 ASP Chi-restraints excluded: chain D residue 382 SER Chi-restraints excluded: chain D residue 416 ILE Chi-restraints excluded: chain D residue 755 VAL Chi-restraints excluded: chain D residue 880 THR Chi-restraints excluded: chain D residue 941 VAL Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 974 ARG Chi-restraints excluded: chain D residue 982 LEU Chi-restraints excluded: chain D residue 983 LEU Chi-restraints excluded: chain D residue 1005 LYS Chi-restraints excluded: chain D residue 1033 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 60 optimal weight: 0.0370 chunk 294 optimal weight: 6.9990 chunk 264 optimal weight: 6.9990 chunk 179 optimal weight: 20.0000 chunk 109 optimal weight: 1.9990 chunk 290 optimal weight: 2.9990 chunk 344 optimal weight: 3.9990 chunk 268 optimal weight: 1.9990 chunk 343 optimal weight: 2.9990 chunk 312 optimal weight: 7.9990 chunk 146 optimal weight: 7.9990 overall best weight: 2.0066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 200 ASN A 586 HIS A 693 HIS B 586 HIS B 693 HIS C 586 HIS C 693 HIS D 200 ASN D 449 ASN ** D 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 586 HIS D 693 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3756 r_free = 0.3756 target = 0.147839 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3186 r_free = 0.3186 target = 0.099082 restraints weight = 72960.299| |-----------------------------------------------------------------------------| r_work (start): 0.3158 rms_B_bonded: 3.05 r_work: 0.3018 rms_B_bonded: 3.77 restraints_weight: 0.5000 r_work (final): 0.3018 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3005 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3005 r_free = 0.3005 target_work(ls_wunit_k1) = 0.088 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3005 r_free = 0.3005 target_work(ls_wunit_k1) = 0.088 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.3005 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8425 moved from start: 0.1094 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 32556 Z= 0.146 Angle : 0.501 7.023 43992 Z= 0.253 Chirality : 0.041 0.146 4856 Planarity : 0.004 0.063 5180 Dihedral : 14.274 106.749 5490 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 3.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 2.87 % Allowed : 22.74 % Favored : 74.39 % 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: 0.18 (0.14), residues: 3540 helix: 0.66 (0.13), residues: 1712 sheet: 0.60 (0.27), residues: 384 loop : -0.56 (0.15), residues: 1444 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 368 TYR 0.012 0.001 TYR A 928 PHE 0.013 0.001 PHE B 120 TRP 0.011 0.001 TRP B 100 HIS 0.031 0.002 HIS A 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00355 / 0.15 (32536) covalent geometry : angle 0.50147 / 0.25 (43992) hydrogen bonds : bond 0.04994 / 3.25 ( 1283) hydrogen bonds : angle 4.39896 / 3.15 ( 3538) Misc. bond : bond 0.00034 / 0.02 ( 20) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 361 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 275 time to evaluate : 1.205 Fit side-chains REVERT: A 28 SER cc_start: 0.8506 (OUTLIER) cc_final: 0.8259 (p) REVERT: A 982 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.8048 (mt) REVERT: A 983 LEU cc_start: 0.8210 (OUTLIER) cc_final: 0.7641 (mp) REVERT: B 983 LEU cc_start: 0.8165 (OUTLIER) cc_final: 0.7594 (mp) REVERT: C 28 SER cc_start: 0.8489 (OUTLIER) cc_final: 0.8243 (p) REVERT: C 94 MET cc_start: 0.7537 (OUTLIER) cc_final: 0.6659 (mpp) REVERT: D 28 SER cc_start: 0.8500 (OUTLIER) cc_final: 0.8256 (p) REVERT: D 983 LEU cc_start: 0.8190 (OUTLIER) cc_final: 0.7654 (mp) outliers start: 86 outliers final: 37 residues processed: 330 average time/residue: 0.5846 time to fit residues: 235.5169 Evaluate side-chains 321 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 276 time to evaluate : 1.127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 48 TYR Chi-restraints excluded: chain A residue 382 SER Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 755 VAL Chi-restraints excluded: chain A residue 880 THR Chi-restraints excluded: chain A residue 917 VAL Chi-restraints excluded: chain A residue 941 VAL Chi-restraints excluded: chain A residue 982 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain B residue 382 SER Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 587 LEU Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 880 THR Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 921 ASP Chi-restraints excluded: chain B residue 941 VAL Chi-restraints excluded: chain B residue 983 LEU Chi-restraints excluded: chain C residue 28 SER Chi-restraints excluded: chain C residue 94 MET Chi-restraints excluded: chain C residue 204 LEU Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain C residue 382 SER Chi-restraints excluded: chain C residue 416 ILE Chi-restraints excluded: chain C residue 587 LEU Chi-restraints excluded: chain C residue 755 VAL Chi-restraints excluded: chain C residue 880 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 941 VAL Chi-restraints excluded: chain C residue 974 ARG Chi-restraints excluded: chain C residue 982 LEU Chi-restraints excluded: chain D residue 28 SER Chi-restraints excluded: chain D residue 104 MET Chi-restraints excluded: chain D residue 204 LEU Chi-restraints excluded: chain D residue 362 ASP Chi-restraints excluded: chain D residue 382 SER Chi-restraints excluded: chain D residue 416 ILE Chi-restraints excluded: chain D residue 587 LEU Chi-restraints excluded: chain D residue 755 VAL Chi-restraints excluded: chain D residue 880 THR Chi-restraints excluded: chain D residue 917 VAL Chi-restraints excluded: chain D residue 941 VAL Chi-restraints excluded: chain D residue 974 ARG Chi-restraints excluded: chain D residue 983 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 164 optimal weight: 0.3980 chunk 251 optimal weight: 0.6980 chunk 144 optimal weight: 3.9990 chunk 168 optimal weight: 4.9990 chunk 172 optimal weight: 7.9990 chunk 44 optimal weight: 0.9990 chunk 84 optimal weight: 4.9990 chunk 266 optimal weight: 0.4980 chunk 322 optimal weight: 0.5980 chunk 205 optimal weight: 0.9980 chunk 257 optimal weight: 3.9990 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 586 HIS B 586 HIS C 586 HIS D 586 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3798 r_free = 0.3798 target = 0.151512 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3244 r_free = 0.3244 target = 0.103336 restraints weight = 68322.214| |-----------------------------------------------------------------------------| r_work (start): 0.3214 rms_B_bonded: 2.96 r_work: 0.3079 rms_B_bonded: 3.69 restraints_weight: 0.5000 r_work (final): 0.3079 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3081 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3081 r_free = 0.3081 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3081 r_free = 0.3081 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (6 function evaluations) r_final: 0.3081 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8302 moved from start: 0.1030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 32556 Z= 0.082 Angle : 0.432 6.671 43992 Z= 0.218 Chirality : 0.039 0.139 4856 Planarity : 0.004 0.062 5180 Dihedral : 13.731 105.749 5476 Min Nonbonded Distance : 2.245 Molprobity Statistics. All-atom Clashscore : 2.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Rotamer: Outliers : 2.56 % Allowed : 22.42 % Favored : 75.02 % 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: 0.51 (0.14), residues: 3540 helix: 1.00 (0.13), residues: 1708 sheet: 0.65 (0.28), residues: 364 loop : -0.46 (0.15), residues: 1468 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG B 974 TYR 0.006 0.001 TYR A 928 PHE 0.012 0.001 PHE B 315 TRP 0.009 0.001 TRP B 93 HIS 0.007 0.001 HIS D 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00173 / 0.08 (32536) covalent geometry : angle 0.43172 / 0.22 (43992) hydrogen bonds : bond 0.03552 / 2.32 ( 1283) hydrogen bonds : angle 4.19136 / 3.01 ( 3538) Misc. bond : bond 0.00032 / 0.02 ( 20) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 370 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 294 time to evaluate : 1.210 Fit side-chains REVERT: A 983 LEU cc_start: 0.8152 (OUTLIER) cc_final: 0.7617 (mp) REVERT: B 586 HIS cc_start: 0.7137 (OUTLIER) cc_final: 0.6720 (p90) REVERT: B 587 LEU cc_start: 0.8654 (OUTLIER) cc_final: 0.8000 (mm) REVERT: B 831 GLN cc_start: 0.8399 (mt0) cc_final: 0.8022 (mt0) REVERT: B 983 LEU cc_start: 0.8111 (OUTLIER) cc_final: 0.7591 (mp) REVERT: C 586 HIS cc_start: 0.7163 (OUTLIER) cc_final: 0.6802 (p90) REVERT: C 587 LEU cc_start: 0.8646 (OUTLIER) cc_final: 0.8004 (mm) REVERT: D 586 HIS cc_start: 0.7130 (OUTLIER) cc_final: 0.6749 (p90) REVERT: D 587 LEU cc_start: 0.8636 (OUTLIER) cc_final: 0.7980 (mm) REVERT: D 983 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7613 (mp) outliers start: 76 outliers final: 32 residues processed: 343 average time/residue: 0.5994 time to fit residues: 250.6820 Evaluate side-chains 325 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 284 time to evaluate : 1.130 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 TYR Chi-restraints excluded: chain A residue 133 ASP Chi-restraints excluded: chain A residue 382 SER Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 755 VAL Chi-restraints excluded: chain A residue 880 THR Chi-restraints excluded: chain A residue 941 VAL Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 133 ASP Chi-restraints excluded: chain B residue 382 SER Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain B residue 587 LEU Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 817 ASP Chi-restraints excluded: chain B residue 880 THR Chi-restraints excluded: chain B residue 941 VAL Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 983 LEU Chi-restraints excluded: chain C residue 382 SER Chi-restraints excluded: chain C residue 416 ILE Chi-restraints excluded: chain C residue 586 HIS Chi-restraints excluded: chain C residue 587 LEU Chi-restraints excluded: chain C residue 755 VAL Chi-restraints excluded: chain C residue 880 THR Chi-restraints excluded: chain C residue 941 VAL Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 974 ARG Chi-restraints excluded: chain C residue 982 LEU Chi-restraints excluded: chain D residue 382 SER Chi-restraints excluded: chain D residue 416 ILE Chi-restraints excluded: chain D residue 586 HIS Chi-restraints excluded: chain D residue 587 LEU Chi-restraints excluded: chain D residue 755 VAL Chi-restraints excluded: chain D residue 880 THR Chi-restraints excluded: chain D residue 941 VAL Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 974 ARG Chi-restraints excluded: chain D residue 983 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 334 optimal weight: 2.9990 chunk 309 optimal weight: 4.9990 chunk 348 optimal weight: 1.9990 chunk 143 optimal weight: 10.0000 chunk 245 optimal weight: 0.0770 chunk 333 optimal weight: 2.9990 chunk 319 optimal weight: 9.9990 chunk 353 optimal weight: 3.9990 chunk 336 optimal weight: 3.9990 chunk 351 optimal weight: 5.9990 chunk 288 optimal weight: 4.9990 overall best weight: 2.4146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 586 HIS B 586 HIS C 200 ASN ** C 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 586 HIS ** D 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 586 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.146137 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3159 r_free = 0.3159 target = 0.097234 restraints weight = 75917.970| |-----------------------------------------------------------------------------| r_work (start): 0.3114 rms_B_bonded: 3.09 r_work: 0.2974 rms_B_bonded: 3.78 restraints_weight: 0.5000 r_work (final): 0.2974 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3002 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3002 r_free = 0.3002 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3002 r_free = 0.3002 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (8 function evaluations) r_final: 0.3002 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8414 moved from start: 0.1387 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 32556 Z= 0.171 Angle : 0.530 7.561 43992 Z= 0.266 Chirality : 0.042 0.142 4856 Planarity : 0.004 0.061 5180 Dihedral : 14.105 107.157 5476 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 3.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.23 % Favored : 96.77 % Rotamer: Outliers : 3.32 % Allowed : 21.94 % Favored : 74.74 % 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: 0.30 (0.14), residues: 3540 helix: 0.80 (0.13), residues: 1708 sheet: 0.55 (0.27), residues: 384 loop : -0.53 (0.15), residues: 1448 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 976 TYR 0.013 0.001 TYR D 928 PHE 0.014 0.001 PHE A 266 TRP 0.008 0.001 TRP C 694 HIS 0.022 0.002 HIS D 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00422 / 0.17 (32536) covalent geometry : angle 0.52994 / 0.27 (43992) hydrogen bonds : bond 0.05269 / 3.43 ( 1283) hydrogen bonds : angle 4.41381 / 3.16 ( 3538) Misc. bond : bond 0.00037 / 0.02 ( 20) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 379 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 279 time to evaluate : 1.208 Fit side-chains REVERT: A 28 SER cc_start: 0.8578 (OUTLIER) cc_final: 0.8293 (p) REVERT: A 983 LEU cc_start: 0.8216 (OUTLIER) cc_final: 0.7705 (mp) REVERT: A 1002 LYS cc_start: 0.7864 (OUTLIER) cc_final: 0.7426 (tmtm) REVERT: B 94 MET cc_start: 0.7488 (OUTLIER) cc_final: 0.6690 (mpp) REVERT: B 831 GLN cc_start: 0.8413 (mt0) cc_final: 0.8169 (mt0) REVERT: B 983 LEU cc_start: 0.8191 (OUTLIER) cc_final: 0.7652 (mp) REVERT: B 1002 LYS cc_start: 0.7879 (OUTLIER) cc_final: 0.7435 (tmtm) REVERT: C 28 SER cc_start: 0.8566 (OUTLIER) cc_final: 0.8279 (p) REVERT: C 94 MET cc_start: 0.7517 (OUTLIER) cc_final: 0.6686 (mpp) REVERT: C 831 GLN cc_start: 0.8405 (mt0) cc_final: 0.8161 (mt0) REVERT: C 1002 LYS cc_start: 0.7861 (OUTLIER) cc_final: 0.7423 (tmtm) REVERT: D 94 MET cc_start: 0.7477 (OUTLIER) cc_final: 0.6679 (mpp) REVERT: D 831 GLN cc_start: 0.8408 (mt0) cc_final: 0.8166 (mt0) REVERT: D 983 LEU cc_start: 0.8210 (OUTLIER) cc_final: 0.7699 (mp) REVERT: D 1002 LYS cc_start: 0.7885 (OUTLIER) cc_final: 0.7445 (tmtm) outliers start: 100 outliers final: 49 residues processed: 344 average time/residue: 0.5398 time to fit residues: 228.5681 Evaluate side-chains 332 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 271 time to evaluate : 1.132 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 48 TYR Chi-restraints excluded: chain A residue 104 MET Chi-restraints excluded: chain A residue 337 SER Chi-restraints excluded: chain A residue 382 SER Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 587 LEU Chi-restraints excluded: chain A residue 755 VAL Chi-restraints excluded: chain A residue 880 THR Chi-restraints excluded: chain A residue 917 VAL Chi-restraints excluded: chain A residue 941 VAL Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain A residue 1002 LYS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 31 VAL Chi-restraints excluded: chain B residue 48 TYR Chi-restraints excluded: chain B residue 94 MET Chi-restraints excluded: chain B residue 337 SER Chi-restraints excluded: chain B residue 362 ASP Chi-restraints excluded: chain B residue 382 SER Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 817 ASP Chi-restraints excluded: chain B residue 880 THR Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 921 ASP Chi-restraints excluded: chain B residue 941 VAL Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 983 LEU Chi-restraints excluded: chain B residue 1002 LYS Chi-restraints excluded: chain C residue 28 SER Chi-restraints excluded: chain C residue 48 TYR Chi-restraints excluded: chain C residue 94 MET Chi-restraints excluded: chain C residue 104 MET Chi-restraints excluded: chain C residue 337 SER Chi-restraints excluded: chain C residue 382 SER Chi-restraints excluded: chain C residue 416 ILE Chi-restraints excluded: chain C residue 755 VAL Chi-restraints excluded: chain C residue 880 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 941 VAL Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 974 ARG Chi-restraints excluded: chain C residue 982 LEU Chi-restraints excluded: chain C residue 1002 LYS Chi-restraints excluded: chain D residue 28 SER Chi-restraints excluded: chain D residue 48 TYR Chi-restraints excluded: chain D residue 94 MET Chi-restraints excluded: chain D residue 104 MET Chi-restraints excluded: chain D residue 382 SER Chi-restraints excluded: chain D residue 416 ILE Chi-restraints excluded: chain D residue 755 VAL Chi-restraints excluded: chain D residue 880 THR Chi-restraints excluded: chain D residue 917 VAL Chi-restraints excluded: chain D residue 941 VAL Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 974 ARG Chi-restraints excluded: chain D residue 983 LEU Chi-restraints excluded: chain D residue 1002 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 349 optimal weight: 4.9990 chunk 114 optimal weight: 4.9990 chunk 242 optimal weight: 5.9990 chunk 124 optimal weight: 3.9990 chunk 137 optimal weight: 4.9990 chunk 52 optimal weight: 0.8980 chunk 287 optimal weight: 3.9990 chunk 313 optimal weight: 6.9990 chunk 324 optimal weight: 6.9990 chunk 54 optimal weight: 6.9990 chunk 50 optimal weight: 7.9990 overall best weight: 3.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 459 GLN ** A 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 586 HIS A 807 GLN B 200 ASN B 459 GLN ** B 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 586 HIS C 459 GLN ** C 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 586 HIS D 459 GLN D 534 ASN D 586 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3700 r_free = 0.3700 target = 0.143013 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3124 r_free = 0.3124 target = 0.094847 restraints weight = 70266.996| |-----------------------------------------------------------------------------| r_work (start): 0.3079 rms_B_bonded: 2.96 r_work: 0.2943 rms_B_bonded: 3.63 restraints_weight: 0.5000 r_work (final): 0.2943 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2957 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2957 r_free = 0.2957 target_work(ls_wunit_k1) = 0.085 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2957 r_free = 0.2957 target_work(ls_wunit_k1) = 0.085 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (5 function evaluations) r_final: 0.2957 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8451 moved from start: 0.1841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.064 32556 Z= 0.252 Angle : 0.614 7.785 43992 Z= 0.306 Chirality : 0.046 0.156 4856 Planarity : 0.004 0.062 5180 Dihedral : 15.367 107.757 5476 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 3.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 3.67 % Allowed : 21.11 % Favored : 75.22 % 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: -0.03 (0.14), residues: 3540 helix: 0.46 (0.12), residues: 1708 sheet: 0.56 (0.27), residues: 384 loop : -0.64 (0.15), residues: 1448 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG A 368 TYR 0.013 0.002 TYR D 928 PHE 0.015 0.002 PHE C 120 TRP 0.010 0.001 TRP C 694 HIS 0.008 0.002 HIS D 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00637 / 0.25 (32536) covalent geometry : angle 0.61381 / 0.31 (43992) hydrogen bonds : bond 0.06342 / 4.12 ( 1283) hydrogen bonds : angle 4.66245 / 3.35 ( 3538) Misc. bond : bond 0.00057 / 0.03 ( 20) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 411 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 111 poor density : 300 time to evaluate : 1.298 Fit side-chains REVERT: A 28 SER cc_start: 0.8690 (OUTLIER) cc_final: 0.8391 (p) REVERT: A 94 MET cc_start: 0.7545 (OUTLIER) cc_final: 0.6704 (mpp) REVERT: A 957 ASN cc_start: 0.7296 (m110) cc_final: 0.6911 (m110) REVERT: A 983 LEU cc_start: 0.8312 (OUTLIER) cc_final: 0.7776 (mp) REVERT: A 1002 LYS cc_start: 0.7940 (OUTLIER) cc_final: 0.7502 (tmtm) REVERT: B 28 SER cc_start: 0.8694 (OUTLIER) cc_final: 0.8389 (p) REVERT: B 94 MET cc_start: 0.7513 (OUTLIER) cc_final: 0.6678 (mpp) REVERT: B 957 ASN cc_start: 0.7276 (m110) cc_final: 0.6892 (m110) REVERT: B 983 LEU cc_start: 0.8303 (OUTLIER) cc_final: 0.7779 (mp) REVERT: B 1002 LYS cc_start: 0.7930 (OUTLIER) cc_final: 0.7490 (tmtm) REVERT: C 28 SER cc_start: 0.8683 (OUTLIER) cc_final: 0.8375 (p) REVERT: C 94 MET cc_start: 0.7519 (OUTLIER) cc_final: 0.6563 (mpp) REVERT: C 957 ASN cc_start: 0.7282 (m110) cc_final: 0.6896 (m110) REVERT: C 983 LEU cc_start: 0.8301 (OUTLIER) cc_final: 0.7826 (mp) REVERT: C 1002 LYS cc_start: 0.7945 (OUTLIER) cc_final: 0.7509 (tmtm) REVERT: D 28 SER cc_start: 0.8694 (OUTLIER) cc_final: 0.8389 (p) REVERT: D 94 MET cc_start: 0.7505 (OUTLIER) cc_final: 0.6673 (mpp) REVERT: D 957 ASN cc_start: 0.7279 (m110) cc_final: 0.6895 (m110) REVERT: D 983 LEU cc_start: 0.8269 (OUTLIER) cc_final: 0.7745 (mp) REVERT: D 1002 LYS cc_start: 0.7949 (OUTLIER) cc_final: 0.7508 (tmtm) outliers start: 111 outliers final: 44 residues processed: 377 average time/residue: 0.5381 time to fit residues: 250.4781 Evaluate side-chains 354 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 294 time to evaluate : 1.090 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 SER Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 48 TYR Chi-restraints excluded: chain A residue 94 MET Chi-restraints excluded: chain A residue 104 MET Chi-restraints excluded: chain A residue 382 SER Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 587 LEU Chi-restraints excluded: chain A residue 755 VAL Chi-restraints excluded: chain A residue 817 ASP Chi-restraints excluded: chain A residue 880 THR Chi-restraints excluded: chain A residue 917 VAL Chi-restraints excluded: chain A residue 941 VAL Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain A residue 1002 LYS Chi-restraints excluded: chain B residue 28 SER Chi-restraints excluded: chain B residue 31 VAL Chi-restraints excluded: chain B residue 48 TYR Chi-restraints excluded: chain B residue 94 MET Chi-restraints excluded: chain B residue 362 ASP Chi-restraints excluded: chain B residue 382 SER Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 587 LEU Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 817 ASP Chi-restraints excluded: chain B residue 880 THR Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 921 ASP Chi-restraints excluded: chain B residue 941 VAL Chi-restraints excluded: chain B residue 983 LEU Chi-restraints excluded: chain B residue 1002 LYS Chi-restraints excluded: chain C residue 28 SER Chi-restraints excluded: chain C residue 48 TYR Chi-restraints excluded: chain C residue 94 MET Chi-restraints excluded: chain C residue 104 MET Chi-restraints excluded: chain C residue 382 SER Chi-restraints excluded: chain C residue 416 ILE Chi-restraints excluded: chain C residue 587 LEU Chi-restraints excluded: chain C residue 755 VAL Chi-restraints excluded: chain C residue 817 ASP Chi-restraints excluded: chain C residue 880 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 941 VAL Chi-restraints excluded: chain C residue 974 ARG Chi-restraints excluded: chain C residue 983 LEU Chi-restraints excluded: chain C residue 1002 LYS Chi-restraints excluded: chain D residue 28 SER Chi-restraints excluded: chain D residue 48 TYR Chi-restraints excluded: chain D residue 94 MET Chi-restraints excluded: chain D residue 382 SER Chi-restraints excluded: chain D residue 416 ILE Chi-restraints excluded: chain D residue 587 LEU Chi-restraints excluded: chain D residue 755 VAL Chi-restraints excluded: chain D residue 817 ASP Chi-restraints excluded: chain D residue 880 THR Chi-restraints excluded: chain D residue 917 VAL Chi-restraints excluded: chain D residue 941 VAL Chi-restraints excluded: chain D residue 974 ARG Chi-restraints excluded: chain D residue 983 LEU Chi-restraints excluded: chain D residue 1002 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 83 optimal weight: 7.9990 chunk 123 optimal weight: 0.7980 chunk 210 optimal weight: 0.5980 chunk 28 optimal weight: 0.8980 chunk 21 optimal weight: 1.9990 chunk 193 optimal weight: 2.9990 chunk 216 optimal weight: 0.5980 chunk 252 optimal weight: 0.8980 chunk 109 optimal weight: 0.9980 chunk 203 optimal weight: 1.9990 chunk 233 optimal weight: 5.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 586 HIS A 807 GLN B 586 HIS C 586 HIS D 534 ASN D 586 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3767 r_free = 0.3767 target = 0.148691 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3208 r_free = 0.3208 target = 0.100625 restraints weight = 69637.941| |-----------------------------------------------------------------------------| r_work (start): 0.3164 rms_B_bonded: 2.98 r_work: 0.3028 rms_B_bonded: 3.70 restraints_weight: 0.5000 r_work (final): 0.3028 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3026 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3026 r_free = 0.3026 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3026 r_free = 0.3026 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (6 function evaluations) r_final: 0.3026 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8366 moved from start: 0.1561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 32556 Z= 0.094 Angle : 0.460 8.409 43992 Z= 0.232 Chirality : 0.040 0.140 4856 Planarity : 0.004 0.061 5180 Dihedral : 14.252 106.037 5476 Min Nonbonded Distance : 2.229 Molprobity Statistics. All-atom Clashscore : 2.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 2.14 % Allowed : 22.55 % Favored : 75.31 % 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: 0.43 (0.14), residues: 3540 helix: 0.91 (0.13), residues: 1708 sheet: 0.75 (0.29), residues: 364 loop : -0.49 (0.15), residues: 1468 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG D 976 TYR 0.007 0.001 TYR A 450 PHE 0.016 0.001 PHE D 315 TRP 0.012 0.001 TRP B 93 HIS 0.007 0.001 HIS B 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00207 / 0.09 (32536) covalent geometry : angle 0.46001 / 0.23 (43992) hydrogen bonds : bond 0.03765 / 2.45 ( 1283) hydrogen bonds : angle 4.30222 / 3.09 ( 3538) Misc. bond : bond 0.00028 / 0.01 ( 20) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 364 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 301 time to evaluate : 0.915 Fit side-chains REVERT: A 586 HIS cc_start: 0.6911 (OUTLIER) cc_final: 0.6534 (p90) REVERT: A 587 LEU cc_start: 0.8196 (OUTLIER) cc_final: 0.7784 (mm) REVERT: A 957 ASN cc_start: 0.7196 (m110) cc_final: 0.6815 (m110) REVERT: A 983 LEU cc_start: 0.8283 (OUTLIER) cc_final: 0.7753 (mp) REVERT: B 831 GLN cc_start: 0.8454 (mt0) cc_final: 0.8090 (mt0) REVERT: B 957 ASN cc_start: 0.7183 (m110) cc_final: 0.6806 (m110) REVERT: B 983 LEU cc_start: 0.8278 (OUTLIER) cc_final: 0.7763 (mp) REVERT: C 831 GLN cc_start: 0.8432 (mt0) cc_final: 0.8066 (mt0) REVERT: C 957 ASN cc_start: 0.7203 (m110) cc_final: 0.6824 (m110) REVERT: C 983 LEU cc_start: 0.8298 (OUTLIER) cc_final: 0.7819 (mp) REVERT: D 831 GLN cc_start: 0.8436 (mt0) cc_final: 0.8071 (mt0) REVERT: D 957 ASN cc_start: 0.7199 (m110) cc_final: 0.6814 (m110) REVERT: D 983 LEU cc_start: 0.8295 (OUTLIER) cc_final: 0.7799 (mp) outliers start: 63 outliers final: 31 residues processed: 346 average time/residue: 0.5509 time to fit residues: 234.5419 Evaluate side-chains 333 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 296 time to evaluate : 1.135 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 48 TYR Chi-restraints excluded: chain A residue 104 MET Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 587 LEU Chi-restraints excluded: chain A residue 755 VAL Chi-restraints excluded: chain A residue 817 ASP Chi-restraints excluded: chain A residue 880 THR Chi-restraints excluded: chain A residue 917 VAL Chi-restraints excluded: chain A residue 941 VAL Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain B residue 31 VAL Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 817 ASP Chi-restraints excluded: chain B residue 880 THR Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 941 VAL Chi-restraints excluded: chain B residue 983 LEU Chi-restraints excluded: chain C residue 104 MET Chi-restraints excluded: chain C residue 253 ILE Chi-restraints excluded: chain C residue 416 ILE Chi-restraints excluded: chain C residue 755 VAL Chi-restraints excluded: chain C residue 880 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 941 VAL Chi-restraints excluded: chain C residue 974 ARG Chi-restraints excluded: chain C residue 983 LEU Chi-restraints excluded: chain D residue 416 ILE Chi-restraints excluded: chain D residue 755 VAL Chi-restraints excluded: chain D residue 817 ASP Chi-restraints excluded: chain D residue 880 THR Chi-restraints excluded: chain D residue 917 VAL Chi-restraints excluded: chain D residue 941 VAL Chi-restraints excluded: chain D residue 974 ARG Chi-restraints excluded: chain D residue 983 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 26 optimal weight: 0.9990 chunk 66 optimal weight: 0.1980 chunk 106 optimal weight: 4.9990 chunk 7 optimal weight: 0.8980 chunk 336 optimal weight: 4.9990 chunk 30 optimal weight: 3.9990 chunk 237 optimal weight: 4.9990 chunk 53 optimal weight: 10.0000 chunk 74 optimal weight: 0.5980 chunk 245 optimal weight: 0.9980 chunk 297 optimal weight: 4.9990 overall best weight: 0.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 586 HIS B 586 HIS C 586 HIS D 586 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3770 r_free = 0.3770 target = 0.149020 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3217 r_free = 0.3217 target = 0.101367 restraints weight = 63187.579| |-----------------------------------------------------------------------------| r_work (start): 0.3174 rms_B_bonded: 2.86 r_work: 0.3040 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.3040 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3117 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3117 r_free = 0.3117 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3117 r_free = 0.3117 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (7 function evaluations) r_final: 0.3117 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8356 moved from start: 0.1550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 32556 Z= 0.089 Angle : 0.450 7.743 43992 Z= 0.227 Chirality : 0.039 0.137 4856 Planarity : 0.004 0.060 5180 Dihedral : 13.778 106.562 5472 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 3.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 1.92 % Allowed : 22.68 % Favored : 75.41 % 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: 0.64 (0.14), residues: 3540 helix: 1.10 (0.13), residues: 1708 sheet: 0.82 (0.29), residues: 364 loop : -0.40 (0.15), residues: 1468 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG C 578 TYR 0.007 0.001 TYR D 928 PHE 0.017 0.001 PHE A 266 TRP 0.016 0.001 TRP D 23 HIS 0.015 0.001 HIS A 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00191 / 0.09 (32536) covalent geometry : angle 0.44972 / 0.23 (43992) hydrogen bonds : bond 0.03738 / 2.44 ( 1283) hydrogen bonds : angle 4.23594 / 3.04 ( 3538) Misc. bond : bond 0.00024 / 0.01 ( 20) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 355 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 299 time to evaluate : 1.234 Fit side-chains REVERT: A 957 ASN cc_start: 0.7187 (m110) cc_final: 0.6803 (m110) REVERT: A 983 LEU cc_start: 0.8283 (OUTLIER) cc_final: 0.7769 (mp) REVERT: B 586 HIS cc_start: 0.6973 (OUTLIER) cc_final: 0.6537 (p90) REVERT: B 587 LEU cc_start: 0.8072 (OUTLIER) cc_final: 0.7663 (mm) REVERT: B 831 GLN cc_start: 0.8434 (mt0) cc_final: 0.8064 (mt0) REVERT: B 957 ASN cc_start: 0.7195 (m110) cc_final: 0.6811 (m110) REVERT: B 983 LEU cc_start: 0.8257 (OUTLIER) cc_final: 0.7715 (mp) REVERT: C 586 HIS cc_start: 0.7026 (OUTLIER) cc_final: 0.6585 (p90) REVERT: C 587 LEU cc_start: 0.8056 (OUTLIER) cc_final: 0.7632 (mm) REVERT: C 831 GLN cc_start: 0.8416 (mt0) cc_final: 0.8050 (mt0) REVERT: C 957 ASN cc_start: 0.7205 (m110) cc_final: 0.6822 (m110) REVERT: D 831 GLN cc_start: 0.8425 (mt0) cc_final: 0.8060 (mt0) REVERT: D 957 ASN cc_start: 0.7192 (m110) cc_final: 0.6806 (m110) REVERT: D 983 LEU cc_start: 0.8254 (OUTLIER) cc_final: 0.7735 (mp) outliers start: 56 outliers final: 35 residues processed: 333 average time/residue: 0.5752 time to fit residues: 234.4807 Evaluate side-chains 337 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 295 time to evaluate : 1.111 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 TYR Chi-restraints excluded: chain A residue 104 MET Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 587 LEU Chi-restraints excluded: chain A residue 755 VAL Chi-restraints excluded: chain A residue 817 ASP Chi-restraints excluded: chain A residue 880 THR Chi-restraints excluded: chain A residue 917 VAL Chi-restraints excluded: chain A residue 941 VAL Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain B residue 253 ILE Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain B residue 587 LEU Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 817 ASP Chi-restraints excluded: chain B residue 880 THR Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 941 VAL Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 983 LEU Chi-restraints excluded: chain C residue 104 MET Chi-restraints excluded: chain C residue 416 ILE Chi-restraints excluded: chain C residue 586 HIS Chi-restraints excluded: chain C residue 587 LEU Chi-restraints excluded: chain C residue 755 VAL Chi-restraints excluded: chain C residue 817 ASP Chi-restraints excluded: chain C residue 880 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 941 VAL Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 974 ARG Chi-restraints excluded: chain D residue 416 ILE Chi-restraints excluded: chain D residue 755 VAL Chi-restraints excluded: chain D residue 817 ASP Chi-restraints excluded: chain D residue 880 THR Chi-restraints excluded: chain D residue 917 VAL Chi-restraints excluded: chain D residue 941 VAL Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 974 ARG Chi-restraints excluded: chain D residue 983 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 119 optimal weight: 3.9990 chunk 301 optimal weight: 6.9990 chunk 17 optimal weight: 0.8980 chunk 102 optimal weight: 3.9990 chunk 244 optimal weight: 1.9990 chunk 15 optimal weight: 2.9990 chunk 64 optimal weight: 0.9990 chunk 44 optimal weight: 0.9980 chunk 106 optimal weight: 0.6980 chunk 264 optimal weight: 0.9990 chunk 298 optimal weight: 0.9980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 586 HIS B 586 HIS C 586 HIS D 586 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3770 r_free = 0.3770 target = 0.148968 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3205 r_free = 0.3205 target = 0.100353 restraints weight = 78622.148| |-----------------------------------------------------------------------------| r_work (start): 0.3160 rms_B_bonded: 3.14 r_work: 0.3021 rms_B_bonded: 3.84 restraints_weight: 0.5000 r_work (final): 0.3021 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3099 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3099 r_free = 0.3099 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3099 r_free = 0.3099 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.3099 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8368 moved from start: 0.1552 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 32556 Z= 0.094 Angle : 0.450 7.762 43992 Z= 0.227 Chirality : 0.039 0.137 4856 Planarity : 0.004 0.059 5180 Dihedral : 13.621 106.565 5472 Min Nonbonded Distance : 2.224 Molprobity Statistics. All-atom Clashscore : 3.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 1.92 % Allowed : 22.71 % Favored : 75.38 % 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: 0.68 (0.14), residues: 3540 helix: 1.13 (0.13), residues: 1708 sheet: 0.83 (0.29), residues: 364 loop : -0.38 (0.15), residues: 1468 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG D 976 TYR 0.009 0.001 TYR D 198 PHE 0.018 0.001 PHE A 266 TRP 0.020 0.001 TRP D 23 HIS 0.015 0.001 HIS B 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00208 / 0.09 (32536) covalent geometry : angle 0.44972 / 0.23 (43992) hydrogen bonds : bond 0.03785 / 2.47 ( 1283) hydrogen bonds : angle 4.21634 / 3.03 ( 3538) Misc. bond : bond 0.00023 / 0.01 ( 20) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 353 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 297 time to evaluate : 1.241 Fit side-chains revert: symmetry clash REVERT: A 957 ASN cc_start: 0.7192 (m110) cc_final: 0.6809 (m110) REVERT: A 983 LEU cc_start: 0.8269 (OUTLIER) cc_final: 0.7754 (mp) REVERT: B 831 GLN cc_start: 0.8449 (mt0) cc_final: 0.8073 (mt0) REVERT: B 957 ASN cc_start: 0.7171 (m110) cc_final: 0.6790 (m110) REVERT: B 983 LEU cc_start: 0.8235 (OUTLIER) cc_final: 0.7707 (mp) REVERT: C 831 GLN cc_start: 0.8435 (mt0) cc_final: 0.8046 (mt0) REVERT: C 957 ASN cc_start: 0.7224 (m110) cc_final: 0.6835 (m110) REVERT: D 831 GLN cc_start: 0.8445 (mt0) cc_final: 0.8059 (mt0) REVERT: D 957 ASN cc_start: 0.7198 (m110) cc_final: 0.6814 (m110) REVERT: D 983 LEU cc_start: 0.8244 (OUTLIER) cc_final: 0.7721 (mp) outliers start: 56 outliers final: 37 residues processed: 333 average time/residue: 0.5736 time to fit residues: 234.7415 Evaluate side-chains 327 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 287 time to evaluate : 1.178 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 48 TYR Chi-restraints excluded: chain A residue 104 MET Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 587 LEU Chi-restraints excluded: chain A residue 755 VAL Chi-restraints excluded: chain A residue 817 ASP Chi-restraints excluded: chain A residue 880 THR Chi-restraints excluded: chain A residue 917 VAL Chi-restraints excluded: chain A residue 941 VAL Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain B residue 48 TYR Chi-restraints excluded: chain B residue 253 ILE Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 817 ASP Chi-restraints excluded: chain B residue 880 THR Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 941 VAL Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 983 LEU Chi-restraints excluded: chain C residue 104 MET Chi-restraints excluded: chain C residue 416 ILE Chi-restraints excluded: chain C residue 755 VAL Chi-restraints excluded: chain C residue 817 ASP Chi-restraints excluded: chain C residue 880 THR Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 941 VAL Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 974 ARG Chi-restraints excluded: chain D residue 104 MET Chi-restraints excluded: chain D residue 416 ILE Chi-restraints excluded: chain D residue 755 VAL Chi-restraints excluded: chain D residue 817 ASP Chi-restraints excluded: chain D residue 880 THR Chi-restraints excluded: chain D residue 917 VAL Chi-restraints excluded: chain D residue 941 VAL Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 974 ARG Chi-restraints excluded: chain D residue 983 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 79 optimal weight: 5.9990 chunk 3 optimal weight: 0.9980 chunk 146 optimal weight: 5.9990 chunk 256 optimal weight: 5.9990 chunk 157 optimal weight: 0.9990 chunk 188 optimal weight: 0.9990 chunk 293 optimal weight: 2.9990 chunk 38 optimal weight: 0.0870 chunk 70 optimal weight: 0.9990 chunk 336 optimal weight: 0.8980 chunk 42 optimal weight: 0.1980 overall best weight: 0.6360 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 586 HIS B 586 HIS C 586 HIS D 586 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3789 r_free = 0.3789 target = 0.150724 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3231 r_free = 0.3231 target = 0.102227 restraints weight = 76839.676| |-----------------------------------------------------------------------------| r_work (start): 0.3187 rms_B_bonded: 3.12 r_work: 0.3049 rms_B_bonded: 3.84 restraints_weight: 0.5000 r_work (final): 0.3049 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3078 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3078 r_free = 0.3078 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3078 r_free = 0.3078 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.3078 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8341 moved from start: 0.1520 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 32556 Z= 0.083 Angle : 0.431 7.690 43992 Z= 0.218 Chirality : 0.039 0.136 4856 Planarity : 0.004 0.059 5180 Dihedral : 13.023 106.643 5472 Min Nonbonded Distance : 2.261 Molprobity Statistics. All-atom Clashscore : 2.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Rotamer: Outliers : 1.53 % Allowed : 23.22 % Favored : 75.25 % 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: 0.80 (0.14), residues: 3540 helix: 1.24 (0.13), residues: 1708 sheet: 0.90 (0.29), residues: 360 loop : -0.33 (0.16), residues: 1472 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 976 TYR 0.016 0.001 TYR A 198 PHE 0.018 0.001 PHE A 266 TRP 0.023 0.001 TRP D 23 HIS 0.013 0.001 HIS B 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00176 / 0.08 (32536) covalent geometry : angle 0.43094 / 0.22 (43992) hydrogen bonds : bond 0.03413 / 2.23 ( 1283) hydrogen bonds : angle 4.13993 / 2.97 ( 3538) Misc. bond : bond 0.00021 / 0.01 ( 20) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7080 Ramachandran restraints generated. 3540 Oldfield, 0 Emsley, 3540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 343 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 299 time to evaluate : 1.082 Fit side-chains REVERT: A 586 HIS cc_start: 0.6504 (OUTLIER) cc_final: 0.6039 (p90) REVERT: A 587 LEU cc_start: 0.8096 (OUTLIER) cc_final: 0.7736 (mm) REVERT: A 957 ASN cc_start: 0.7183 (m110) cc_final: 0.6804 (m110) REVERT: A 983 LEU cc_start: 0.8225 (OUTLIER) cc_final: 0.7708 (mp) REVERT: B 831 GLN cc_start: 0.8464 (mt0) cc_final: 0.8092 (mt0) REVERT: B 957 ASN cc_start: 0.7175 (m110) cc_final: 0.6800 (m110) REVERT: B 983 LEU cc_start: 0.8229 (OUTLIER) cc_final: 0.7711 (mp) REVERT: C 831 GLN cc_start: 0.8442 (mt0) cc_final: 0.8071 (mt0) REVERT: C 957 ASN cc_start: 0.7197 (m110) cc_final: 0.6813 (m110) REVERT: D 586 HIS cc_start: 0.6936 (OUTLIER) cc_final: 0.6509 (p90) REVERT: D 587 LEU cc_start: 0.8038 (tp) cc_final: 0.7660 (mm) REVERT: D 831 GLN cc_start: 0.8460 (mt0) cc_final: 0.8090 (mt0) REVERT: D 957 ASN cc_start: 0.7191 (m110) cc_final: 0.6808 (m110) REVERT: D 983 LEU cc_start: 0.8199 (OUTLIER) cc_final: 0.7695 (mp) outliers start: 44 outliers final: 29 residues processed: 328 average time/residue: 0.5598 time to fit residues: 225.2603 Evaluate side-chains 330 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 295 time to evaluate : 1.098 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 587 LEU Chi-restraints excluded: chain A residue 755 VAL Chi-restraints excluded: chain A residue 817 ASP Chi-restraints excluded: chain A residue 917 VAL Chi-restraints excluded: chain A residue 941 VAL Chi-restraints excluded: chain A residue 952 LEU Chi-restraints excluded: chain A residue 983 LEU Chi-restraints excluded: chain B residue 253 ILE Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 755 VAL Chi-restraints excluded: chain B residue 817 ASP Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 941 VAL Chi-restraints excluded: chain B residue 952 LEU Chi-restraints excluded: chain B residue 983 LEU Chi-restraints excluded: chain C residue 104 MET Chi-restraints excluded: chain C residue 416 ILE Chi-restraints excluded: chain C residue 755 VAL Chi-restraints excluded: chain C residue 817 ASP Chi-restraints excluded: chain C residue 917 VAL Chi-restraints excluded: chain C residue 941 VAL Chi-restraints excluded: chain C residue 952 LEU Chi-restraints excluded: chain C residue 974 ARG Chi-restraints excluded: chain D residue 104 MET Chi-restraints excluded: chain D residue 416 ILE Chi-restraints excluded: chain D residue 586 HIS Chi-restraints excluded: chain D residue 755 VAL Chi-restraints excluded: chain D residue 817 ASP Chi-restraints excluded: chain D residue 917 VAL Chi-restraints excluded: chain D residue 941 VAL Chi-restraints excluded: chain D residue 952 LEU Chi-restraints excluded: chain D residue 974 ARG Chi-restraints excluded: chain D residue 983 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 20 optimal weight: 6.9990 chunk 293 optimal weight: 3.9990 chunk 235 optimal weight: 6.9990 chunk 25 optimal weight: 0.9980 chunk 223 optimal weight: 4.9990 chunk 64 optimal weight: 4.9990 chunk 264 optimal weight: 2.9990 chunk 306 optimal weight: 0.6980 chunk 262 optimal weight: 7.9990 chunk 345 optimal weight: 0.7980 chunk 45 optimal weight: 1.9990 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 586 HIS B 586 HIS C 586 HIS D 586 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.147894 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3189 r_free = 0.3189 target = 0.099241 restraints weight = 77943.940| |-----------------------------------------------------------------------------| r_work (start): 0.3159 rms_B_bonded: 3.13 r_work: 0.3021 rms_B_bonded: 3.83 restraints_weight: 0.5000 r_work (final): 0.3021 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2969 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2969 r_free = 0.2969 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2969 r_free = 0.2969 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (3 function evaluations) r_final: 0.2969 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8419 moved from start: 0.1623 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 32556 Z= 0.120 Angle : 0.474 7.967 43992 Z= 0.239 Chirality : 0.040 0.138 4856 Planarity : 0.004 0.060 5180 Dihedral : 13.155 107.259 5468 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 2.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.83 % Favored : 97.17 % Rotamer: Outliers : 1.50 % Allowed : 23.47 % Favored : 75.02 % 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: 0.68 (0.14), residues: 3540 helix: 1.13 (0.13), residues: 1708 sheet: 0.86 (0.29), residues: 364 loop : -0.38 (0.15), residues: 1468 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG C 976 TYR 0.010 0.001 TYR D 928 PHE 0.020 0.001 PHE A 266 TRP 0.033 0.001 TRP D 23 HIS 0.009 0.001 HIS B 586 Details of bonding type rmsd/Z covalent geometry : bond 0.00284 / 0.12 (32536) covalent geometry : angle 0.47432 / 0.24 (43992) hydrogen bonds : bond 0.04266 / 2.78 ( 1283) hydrogen bonds : angle 4.23346 / 3.03 ( 3538) Misc. bond : bond 0.00027 / 0.01 ( 20) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11561.28 seconds wall clock time: 197 minutes 19.55 seconds (11839.55 seconds total)