Starting phenix.real_space_refine on Mon Aug 25 22:03:55 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8h6h_34504/08_2025/8h6h_34504.cif Found real_map, /net/cci-nas-00/data/ceres_data/8h6h_34504/08_2025/8h6h_34504.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8h6h_34504/08_2025/8h6h_34504.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8h6h_34504/08_2025/8h6h_34504.map" model { file = "/net/cci-nas-00/data/ceres_data/8h6h_34504/08_2025/8h6h_34504.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8h6h_34504/08_2025/8h6h_34504.cif" } resolution = 2.3 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.033 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: 6 Type Number sf(0) Gaussians S 64 5.16 5 Cl 4 4.86 5 C 10139 2.51 5 N 2642 2.21 5 O 2987 1.98 5 H 15181 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 33 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 31017 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 15367 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 986, 15330 Classifications: {'peptide': 986} Link IDs: {'PCIS': 3, 'PTRANS': 30, 'TRANS': 952} Conformer: "B" Number of residues, atoms: 986, 15330 Classifications: {'peptide': 986} Link IDs: {'PCIS': 3, 'PTRANS': 30, 'TRANS': 952} bond proxies already assigned to first conformer: 15467 Chain: "B" Number of atoms: 15646 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 985, 15598 Classifications: {'peptide': 985} Link IDs: {'PCIS': 2, 'PTRANS': 31, 'TRANS': 951} Conformer: "B" Number of residues, atoms: 985, 15598 Classifications: {'peptide': 985} Link IDs: {'PCIS': 2, 'PTRANS': 31, 'TRANS': 951} bond proxies already assigned to first conformer: 15722 Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CL': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CL': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 5 residue: pdb=" N AHIS A 292 " occ=0.49 ... (32 atoms not shown) pdb=" HE1BHIS A 292 " occ=0.51 residue: pdb=" N APHE A 295 " occ=0.55 ... (38 atoms not shown) pdb=" HZ BPHE A 295 " occ=0.45 residue: pdb=" N AHIS B 292 " occ=0.53 ... (32 atoms not shown) pdb=" HE1BHIS B 292 " occ=0.47 residue: pdb=" N APHE B 295 " occ=0.38 ... (38 atoms not shown) pdb=" HZ BPHE B 295 " occ=0.62 residue: pdb=" N ASER B 939 " occ=0.59 ... (20 atoms not shown) pdb=" HG BSER B 939 " occ=0.41 Time building chain proxies: 8.93, per 1000 atoms: 0.29 Number of scatterers: 31017 At special positions: 0 Unit cell: (117.03, 138.61, 112.88, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Cl 4 17.00 S 64 16.00 O 2987 8.00 N 2642 7.00 C 10139 6.00 H 15181 1.00 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=0, symmetry=0 Time building additional restraints: 1.97 Conformation dependent library (CDL) restraints added in 1.5 seconds Enol-peptide restraints added in 715.3 nanoseconds 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3704 Finding SS restraints... Secondary structure from input PDB file: 65 helices and 24 sheets defined 37.0% alpha, 23.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.14 Creating SS restraints... Processing helix chain 'A' and resid 13 through 23 Processing helix chain 'A' and resid 55 through 62 removed outlier: 3.551A pdb=" N VAL A 59 " --> pdb=" O PRO A 55 " (cutoff:3.500A) Processing helix chain 'A' and resid 63 through 71 Processing helix chain 'A' and resid 101 through 113 Processing helix chain 'A' and resid 114 through 118 Processing helix chain 'A' and resid 155 through 160 Processing helix chain 'A' and resid 290 through 297 removed outlier: 3.610A pdb=" N ILE A 294 " --> pdb=" O ALA A 290 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N APHE A 295 " --> pdb=" O VAL A 291 " (cutoff:3.500A) Processing helix chain 'A' and resid 297 through 304 Processing helix chain 'A' and resid 327 through 330 Processing helix chain 'A' and resid 355 through 361 Processing helix chain 'A' and resid 412 through 414 No H-bonds generated for 'chain 'A' and resid 412 through 414' Processing helix chain 'A' and resid 418 through 433 removed outlier: 3.638A pdb=" N MET A 422 " --> pdb=" O SER A 418 " (cutoff:3.500A) Processing helix chain 'A' and resid 436 through 454 removed outlier: 4.258A pdb=" N GLU A 440 " --> pdb=" O SER A 436 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLY A 454 " --> pdb=" O HIS A 450 " (cutoff:3.500A) Processing helix chain 'A' and resid 463 through 472 Processing helix chain 'A' and resid 472 through 484 Processing helix chain 'A' and resid 502 through 516 removed outlier: 4.362A pdb=" N LEU A 506 " --> pdb=" O GLU A 502 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N PHE A 507 " --> pdb=" O ILE A 503 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ALA A 508 " --> pdb=" O GLN A 504 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N TYR A 511 " --> pdb=" O PHE A 507 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N TYR A 512 " --> pdb=" O ALA A 508 " (cutoff:3.500A) Processing helix chain 'A' and resid 518 through 531 Processing helix chain 'A' and resid 555 through 557 No H-bonds generated for 'chain 'A' and resid 555 through 557' Processing helix chain 'A' and resid 558 through 572 removed outlier: 3.987A pdb=" N GLN A 562 " --> pdb=" O LEU A 558 " (cutoff:3.500A) Processing helix chain 'A' and resid 573 through 578 removed outlier: 3.937A pdb=" N VAL A 576 " --> pdb=" O ASP A 573 " (cutoff:3.500A) Processing helix chain 'A' and resid 593 through 606 Processing helix chain 'A' and resid 634 through 650 Processing helix chain 'A' and resid 665 through 685 Processing helix chain 'A' and resid 687 through 709 Processing helix chain 'A' and resid 749 through 759 removed outlier: 3.884A pdb=" N PHE A 753 " --> pdb=" O PHE A 749 " (cutoff:3.500A) Processing helix chain 'A' and resid 763 through 778 Processing helix chain 'A' and resid 808 through 812 removed outlier: 3.780A pdb=" N GLY A 812 " --> pdb=" O ARG A 809 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 833 removed outlier: 3.892A pdb=" N LYS A 832 " --> pdb=" O LYS A 828 " (cutoff:3.500A) Processing helix chain 'A' and resid 835 through 852 removed outlier: 3.580A pdb=" N LEU A 852 " --> pdb=" O PHE A 848 " (cutoff:3.500A) Processing helix chain 'A' and resid 853 through 860 removed outlier: 5.898A pdb=" N TYR A 856 " --> pdb=" O VAL A 853 " (cutoff:3.500A) Processing helix chain 'A' and resid 861 through 866 Processing helix chain 'A' and resid 890 through 903 Processing helix chain 'B' and resid 13 through 23 Processing helix chain 'B' and resid 55 through 62 Processing helix chain 'B' and resid 63 through 71 Processing helix chain 'B' and resid 101 through 113 Processing helix chain 'B' and resid 114 through 118 Processing helix chain 'B' and resid 155 through 160 Processing helix chain 'B' and resid 290 through 297 removed outlier: 3.610A pdb=" N ILE B 294 " --> pdb=" O ALA B 290 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N APHE B 295 " --> pdb=" O VAL B 291 " (cutoff:3.500A) Processing helix chain 'B' and resid 297 through 304 Processing helix chain 'B' and resid 326 through 330 Processing helix chain 'B' and resid 355 through 361 Processing helix chain 'B' and resid 412 through 414 No H-bonds generated for 'chain 'B' and resid 412 through 414' Processing helix chain 'B' and resid 418 through 433 removed outlier: 3.500A pdb=" N MET B 422 " --> pdb=" O SER B 418 " (cutoff:3.500A) Processing helix chain 'B' and resid 436 through 454 removed outlier: 4.256A pdb=" N GLU B 440 " --> pdb=" O SER B 436 " (cutoff:3.500A) Processing helix chain 'B' and resid 463 through 472 Processing helix chain 'B' and resid 472 through 484 Processing helix chain 'B' and resid 501 through 504 Processing helix chain 'B' and resid 505 through 515 removed outlier: 5.134A pdb=" N TYR B 511 " --> pdb=" O PHE B 507 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N TYR B 512 " --> pdb=" O ALA B 508 " (cutoff:3.500A) Processing helix chain 'B' and resid 518 through 531 Processing helix chain 'B' and resid 555 through 557 No H-bonds generated for 'chain 'B' and resid 555 through 557' Processing helix chain 'B' and resid 558 through 572 removed outlier: 3.991A pdb=" N GLN B 562 " --> pdb=" O LEU B 558 " (cutoff:3.500A) Processing helix chain 'B' and resid 573 through 578 removed outlier: 4.000A pdb=" N VAL B 576 " --> pdb=" O ASP B 573 " (cutoff:3.500A) Processing helix chain 'B' and resid 593 through 606 Processing helix chain 'B' and resid 634 through 650 Processing helix chain 'B' and resid 665 through 685 Processing helix chain 'B' and resid 687 through 709 Processing helix chain 'B' and resid 749 through 759 removed outlier: 3.895A pdb=" N PHE B 753 " --> pdb=" O PHE B 749 " (cutoff:3.500A) Processing helix chain 'B' and resid 763 through 778 Processing helix chain 'B' and resid 791 through 795 removed outlier: 3.803A pdb=" N LYS B 794 " --> pdb=" O ASP B 791 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 833 removed outlier: 3.847A pdb=" N LYS B 832 " --> pdb=" O LYS B 828 " (cutoff:3.500A) Processing helix chain 'B' and resid 835 through 852 removed outlier: 3.576A pdb=" N LEU B 852 " --> pdb=" O PHE B 848 " (cutoff:3.500A) Processing helix chain 'B' and resid 853 through 860 removed outlier: 5.907A pdb=" N TYR B 856 " --> pdb=" O VAL B 853 " (cutoff:3.500A) Processing helix chain 'B' and resid 861 through 866 Processing helix chain 'B' and resid 890 through 903 Processing sheet with id=AA1, first strand: chain 'A' and resid 3 through 6 removed outlier: 6.369A pdb=" N GLN B 306 " --> pdb=" O PRO B 322 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ALA B 308 " --> pdb=" O ILE B 320 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ILE B 320 " --> pdb=" O ALA B 308 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU B 310 " --> pdb=" O ILE B 318 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N ILE B 318 " --> pdb=" O MET B 338 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N ARG B 334 " --> pdb=" O PRO B 322 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N TYR B 324 " --> pdb=" O ASP B 332 " (cutoff:3.500A) removed outlier: 9.131A pdb=" N ASP B 332 " --> pdb=" O TYR B 324 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LEU B 242 " --> pdb=" O THR B 238 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ARG B 231 " --> pdb=" O SER B 228 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU B 222 " --> pdb=" O LYS B 237 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 3 through 6 removed outlier: 6.369A pdb=" N GLN B 306 " --> pdb=" O PRO B 322 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ALA B 308 " --> pdb=" O ILE B 320 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ILE B 320 " --> pdb=" O ALA B 308 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU B 310 " --> pdb=" O ILE B 318 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N ILE B 318 " --> pdb=" O MET B 338 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N ARG B 334 " --> pdb=" O PRO B 322 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N TYR B 324 " --> pdb=" O ASP B 332 " (cutoff:3.500A) removed outlier: 9.131A pdb=" N ASP B 332 " --> pdb=" O TYR B 324 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU B 345 " --> pdb=" O ASN B 342 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 31 through 36 removed outlier: 4.056A pdb=" N PHE A 31 " --> pdb=" O LEU A 50 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N ASP A 33 " --> pdb=" O ALA A 48 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ALA A 48 " --> pdb=" O ASP A 33 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N VAL A 35 " --> pdb=" O GLY A 46 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N GLY A 46 " --> pdb=" O VAL A 35 " (cutoff:3.500A) removed outlier: 5.495A pdb=" N GLU A 83 " --> pdb=" O ALA A 48 " (cutoff:3.500A) removed outlier: 9.334A pdb=" N LEU A 50 " --> pdb=" O GLU A 83 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 121 through 122 removed outlier: 3.573A pdb=" N GLU A 222 " --> pdb=" O LYS A 237 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG A 231 " --> pdb=" O SER A 228 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LEU A 242 " --> pdb=" O THR A 238 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLU A 345 " --> pdb=" O ASN A 342 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 121 through 122 removed outlier: 3.573A pdb=" N GLU A 222 " --> pdb=" O LYS A 237 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG A 231 " --> pdb=" O SER A 228 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LEU A 242 " --> pdb=" O THR A 238 " (cutoff:3.500A) removed outlier: 9.281A pdb=" N ASP A 332 " --> pdb=" O TYR A 324 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N TYR A 324 " --> pdb=" O ASP A 332 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N ARG A 334 " --> pdb=" O PRO A 322 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N ILE A 318 " --> pdb=" O MET A 338 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N LEU A 310 " --> pdb=" O ILE A 318 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N ILE A 320 " --> pdb=" O ALA A 308 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N ALA A 308 " --> pdb=" O ILE A 320 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N GLN A 306 " --> pdb=" O PRO A 322 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 144 through 147 removed outlier: 6.703A pdb=" N PHE A 173 " --> pdb=" O VAL A 181 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 208 through 212 removed outlier: 6.465A pdb=" N LEU A 203 " --> pdb=" O ILE A 210 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N TYR A 212 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N PHE A 201 " --> pdb=" O TYR A 212 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLN A 200 " --> pdb=" O THR A 283 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 457 through 459 removed outlier: 6.674A pdb=" N SER A 935 " --> pdb=" O HIS A 977 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N VAL A 979 " --> pdb=" O SER A 935 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N LYS A 937 " --> pdb=" O VAL A 979 " (cutoff:3.500A) removed outlier: 7.692A pdb=" N LEU A 981 " --> pdb=" O LYS A 937 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N SER A 939 " --> pdb=" O LEU A 981 " (cutoff:3.500A) removed outlier: 7.927A pdb=" N PHE A 983 " --> pdb=" O SER A 939 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N THR A 941 " --> pdb=" O PHE A 983 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 498 through 499 removed outlier: 6.360A pdb=" N ASN A 540 " --> pdb=" O PRO A 550 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 580 through 582 Processing sheet with id=AB2, first strand: chain 'A' and resid 663 through 664 Processing sheet with id=AB3, first strand: chain 'A' and resid 779 through 780 Processing sheet with id=AB4, first strand: chain 'A' and resid 814 through 815 Processing sheet with id=AB5, first strand: chain 'A' and resid 907 through 908 Processing sheet with id=AB6, first strand: chain 'B' and resid 31 through 36 removed outlier: 4.038A pdb=" N PHE B 31 " --> pdb=" O LEU B 50 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N ASP B 33 " --> pdb=" O ALA B 48 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ALA B 48 " --> pdb=" O ASP B 33 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N VAL B 35 " --> pdb=" O GLY B 46 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N GLY B 46 " --> pdb=" O VAL B 35 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N VAL B 44 " --> pdb=" O VAL B 79 " (cutoff:3.500A) removed outlier: 8.320A pdb=" N PHE B 81 " --> pdb=" O VAL B 44 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N GLY B 46 " --> pdb=" O PHE B 81 " (cutoff:3.500A) removed outlier: 8.945A pdb=" N GLU B 83 " --> pdb=" O GLY B 46 " (cutoff:3.500A) removed outlier: 8.627A pdb=" N ALA B 48 " --> pdb=" O GLU B 83 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 144 through 147 removed outlier: 6.690A pdb=" N PHE B 173 " --> pdb=" O VAL B 181 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 209 through 212 removed outlier: 6.463A pdb=" N LEU B 203 " --> pdb=" O ILE B 210 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N TYR B 212 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N PHE B 201 " --> pdb=" O TYR B 212 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 457 through 459 removed outlier: 6.685A pdb=" N SER B 935 " --> pdb=" O HIS B 977 " (cutoff:3.500A) removed outlier: 7.645A pdb=" N VAL B 979 " --> pdb=" O SER B 935 " (cutoff:3.500A) removed outlier: 6.061A pdb=" N LYS B 937 " --> pdb=" O VAL B 979 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N LEU B 981 " --> pdb=" O LYS B 937 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ASER B 939 " --> pdb=" O LEU B 981 " (cutoff:3.500A) removed outlier: 8.022A pdb=" N PHE B 983 " --> pdb=" O ASER B 939 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR B 941 " --> pdb=" O PHE B 983 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 498 through 499 removed outlier: 6.361A pdb=" N ASN B 540 " --> pdb=" O PRO B 550 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 580 through 582 Processing sheet with id=AC3, first strand: chain 'B' and resid 663 through 664 Processing sheet with id=AC4, first strand: chain 'B' and resid 779 through 780 Processing sheet with id=AC5, first strand: chain 'B' and resid 814 through 815 Processing sheet with id=AC6, first strand: chain 'B' and resid 907 through 908 775 hydrogen bonds defined for protein. 2138 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 7.14 Time building geometry restraints manager: 2.94 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 15162 1.03 - 1.23: 25 1.23 - 1.42: 6939 1.42 - 1.61: 9145 1.61 - 1.81: 106 Bond restraints: 31377 Sorted by residual: bond pdb=" C ILE B 318 " pdb=" O ILE B 318 " ideal model delta sigma weight residual 1.245 1.234 0.011 1.41e-02 5.03e+03 5.76e-01 bond pdb=" CB LYS B 154 " pdb=" CG LYS B 154 " ideal model delta sigma weight residual 1.520 1.541 -0.021 3.00e-02 1.11e+03 5.10e-01 bond pdb=" CA ASP B 76 " pdb=" CB ASP B 76 " ideal model delta sigma weight residual 1.537 1.527 0.010 1.38e-02 5.25e+03 4.88e-01 bond pdb=" CA VAL B 74 " pdb=" C VAL B 74 " ideal model delta sigma weight residual 1.520 1.526 -0.006 8.80e-03 1.29e+04 4.85e-01 bond pdb=" CA ASP A 621 " pdb=" C ASP A 621 " ideal model delta sigma weight residual 1.527 1.521 0.007 9.80e-03 1.04e+04 4.74e-01 ... (remaining 31372 not shown) Histogram of bond angle deviations from ideal: 0.00 - 7.04: 56438 7.04 - 14.08: 0 14.08 - 21.13: 0 21.13 - 28.17: 0 28.17 - 35.21: 3 Bond angle restraints: 56441 Sorted by residual: angle pdb=" N ALA B 931 " pdb=" CA ALA B 931 " pdb=" HA ALA B 931 " ideal model delta sigma weight residual 110.00 74.79 35.21 3.00e+00 1.11e-01 1.38e+02 angle pdb=" CB ALA B 931 " pdb=" CA ALA B 931 " pdb=" HA ALA B 931 " ideal model delta sigma weight residual 109.00 74.28 34.72 3.00e+00 1.11e-01 1.34e+02 angle pdb=" C ALA B 931 " pdb=" CA ALA B 931 " pdb=" HA ALA B 931 " ideal model delta sigma weight residual 109.00 74.43 34.57 3.00e+00 1.11e-01 1.33e+02 angle pdb=" C VAL B 74 " pdb=" CA VAL B 74 " pdb=" CB VAL B 74 " ideal model delta sigma weight residual 114.35 109.87 4.48 1.06e+00 8.90e-01 1.78e+01 angle pdb=" N VAL B 181 " pdb=" CA VAL B 181 " pdb=" C VAL B 181 " ideal model delta sigma weight residual 111.45 107.54 3.91 9.30e-01 1.16e+00 1.77e+01 ... (remaining 56436 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 13326 17.97 - 35.93: 1086 35.93 - 53.90: 344 53.90 - 71.86: 112 71.86 - 89.83: 34 Dihedral angle restraints: 14902 sinusoidal: 7924 harmonic: 6978 Sorted by residual: dihedral pdb=" CA PHE B 73 " pdb=" C PHE B 73 " pdb=" N VAL B 74 " pdb=" CA VAL B 74 " ideal model delta harmonic sigma weight residual -180.00 -160.43 -19.57 0 5.00e+00 4.00e-02 1.53e+01 dihedral pdb=" CA ASP A 131 " pdb=" CB ASP A 131 " pdb=" CG ASP A 131 " pdb=" OD1 ASP A 131 " ideal model delta sinusoidal sigma weight residual -30.00 -89.94 59.94 1 2.00e+01 2.50e-03 1.20e+01 dihedral pdb=" CA ASP A 427 " pdb=" CB ASP A 427 " pdb=" CG ASP A 427 " pdb=" OD1 ASP A 427 " ideal model delta sinusoidal sigma weight residual -30.00 -89.62 59.62 1 2.00e+01 2.50e-03 1.19e+01 ... (remaining 14899 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.060: 2120 0.060 - 0.120: 252 0.120 - 0.180: 19 0.180 - 0.240: 0 0.240 - 0.300: 1 Chirality restraints: 2392 Sorted by residual: chirality pdb=" CA ALA B 931 " pdb=" N ALA B 931 " pdb=" C ALA B 931 " pdb=" CB ALA B 931 " both_signs ideal model delta sigma weight residual False 2.48 2.19 0.30 2.00e-01 2.50e+01 2.24e+00 chirality pdb=" CA ILE A 268 " pdb=" N ILE A 268 " pdb=" C ILE A 268 " pdb=" CB ILE A 268 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.49e-01 chirality pdb=" CA ILE A 244 " pdb=" N ILE A 244 " pdb=" C ILE A 244 " pdb=" CB ILE A 244 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.05e-01 ... (remaining 2389 not shown) Planarity restraints: 4750 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU B 854 " 0.024 5.00e-02 4.00e+02 3.66e-02 2.15e+00 pdb=" N PRO B 855 " -0.063 5.00e-02 4.00e+02 pdb=" CA PRO B 855 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO B 855 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL B 74 " -0.019 5.00e-02 4.00e+02 2.88e-02 1.33e+00 pdb=" N PRO B 75 " 0.050 5.00e-02 4.00e+02 pdb=" CA PRO B 75 " -0.014 5.00e-02 4.00e+02 pdb=" CD PRO B 75 " -0.016 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU A 854 " -0.019 5.00e-02 4.00e+02 2.81e-02 1.26e+00 pdb=" N PRO A 855 " 0.049 5.00e-02 4.00e+02 pdb=" CA PRO A 855 " -0.014 5.00e-02 4.00e+02 pdb=" CD PRO A 855 " -0.016 5.00e-02 4.00e+02 ... (remaining 4747 not shown) Histogram of nonbonded interaction distances: 1.61 - 2.20: 2008 2.20 - 2.80: 63614 2.80 - 3.40: 84719 3.40 - 4.00: 120800 4.00 - 4.60: 181999 Nonbonded interactions: 453140 Sorted by model distance: nonbonded pdb=" O SER B 485 " pdb="HH11 ARG B 486 " model vdw 1.606 2.450 nonbonded pdb=" HA ALA B 931 " pdb=" HB3 ALA B 931 " model vdw 1.614 1.952 nonbonded pdb=" H ALA B 931 " pdb=" HA ALA B 931 " model vdw 1.619 1.816 nonbonded pdb=" O LYS A 134 " pdb="HH22 ARG A 167 " model vdw 1.630 2.450 nonbonded pdb=" O LYS B 134 " pdb="HH22 ARG B 167 " model vdw 1.632 2.450 ... (remaining 453135 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 2 through 291 or resid 293 through 294 or resid 296 throug \ h 311 or (resid 312 and (name N or name CA or name C or name O or name CB or nam \ e CG or name OD1 or name ND2 or name H or name HA )) or resid 313 through 315 or \ (resid 316 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name OE1 or name OE2 or name H or name HA )) or resid 317 through 484 \ or (resid 485 and (name N or name CA or name C or name O or name CB or name OG \ or name H or name HA )) or resid 486 through 938 or resid 940 through 986 or res \ id 1001 through 1002)) selection = (chain 'B' and ((resid 2 and (name N or name CA or name C or name O or name CB o \ r name CG1 or name CG2 or name H or name HA )) or (resid 3 and (name N or name C \ A or name C or name O or name CB or name OG1 or name CG2 or name H or name HA )) \ or resid 4 through 5 or (resid 6 and (name N or name CA or name C or name O or \ name CB or name OG1 or name CG2 or name H or name HA )) or resid 7 through 8 or \ (resid 9 and (name N or name CA or name C or name O or name CB or name CG or nam \ e OD1 or name ND2 or name H or name HA )) or resid 10 through 13 or (resid 14 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e HA )) or (resid 15 and (name N or name CA or name C or name O or name CB or na \ me CG1 or name CG2 or name H or name HA )) or (resid 16 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD or name OE1 or name OE2 or n \ ame H or name HA )) or (resid 17 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2 or name H or name HA )) or resid 18 th \ rough 20 or (resid 21 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name CE or name NZ or name H or name HA )) or (resid 22 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or nam \ e CD2 or name CE1 or name CE2 or name CZ or name H or name HA )) or resid 23 thr \ ough 24 or (resid 25 and (name N or name CA or name C or name O or name CB or na \ me CG or name CD or name CE or name NZ or name H or name HA )) or resid 26 throu \ gh 36 or (resid 37 and (name N or name CA or name C or name O or name CB or name \ OG1 or name CG2 or name H or name HA )) or (resid 38 and (name N or name CA or \ name C or name O or name CB or name CG or name OD1 or name OD2 or name H or name \ HA )) or (resid 39 and (name N or name CA or name C or name O or name CB or nam \ e H or name HA )) or resid 40 through 46 or (resid 47 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2 or name CD1 or name H or nam \ e HA )) or resid 48 through 49 or (resid 50 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name H or name HA )) or \ resid 51 through 59 or (resid 60 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD1 or name CD2 or name H or name HA )) or (resid 61 a \ nd (name N or name CA or name C or name O or name CB or name CG or name SD or na \ me CE or name H or name HA )) or (resid 62 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD or name OE1 or name OE2 or name H or name \ HA )) or (resid 63 and (name N or name CA or name C or name O or name CB or nam \ e CG or name OD1 or name ND2 or name H or name HA )) or (resid 64 and (name N or \ name CA or name C or name O or name CB or name SG or name H or name HA )) or re \ sid 65 or (resid 66 and (name N or name CA or name C or name O or name CB or nam \ e CG1 or name CG2 or name H or name HA )) or resid 67 through 71 or (resid 72 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e OE1 or name NE2 or name H or name HA )) or resid 73 or (resid 74 and (name N o \ r name CA or name C or name O or name CB or name CG1 or name CG2 or name H or na \ me HA )) or (resid 75 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name HA )) or resid 76 or (resid 77 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name NE or name CZ or na \ me NH1 or name NH2 or name H or name HA )) or resid 78 through 79 or (resid 80 a \ nd (name N or name CA or name C or name O or name CB or name SG or name H or nam \ e HA )) or resid 81 through 86 or (resid 87 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name CE or name NZ or name H or name \ HA )) or resid 88 through 89 or (resid 90 and (name N or name CA or name C or na \ me O or name CB or name CG1 or name CG2 or name CD1 or name H or name HA )) or r \ esid 91 through 92 or (resid 93 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name OE1 or name OE2 or name H or name HA )) or r \ esid 94 through 98 or (resid 99 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name OE1 or name OE2 or name H or name HA )) or r \ esid 100 through 101 or (resid 102 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name OE1 or name OE2 or name H or name HA )) o \ r resid 103 through 108 or (resid 109 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name CE or name NZ or name H or name HA )) \ or resid 110 through 116 or (resid 117 and (name N or name CA or name C or name \ O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 or name \ H or name HA )) or resid 118 through 135 or (resid 136 and (name N or name CA or \ name C or name O or name CB or name H or name HA )) or resid 137 through 139 or \ (resid 140 and (name N or name CA or name C or name O or name CB or name CG or \ name ND1 or name CD2 or name CE1 or name NE2 or name H or name HA )) or resid 14 \ 1 through 171 or (resid 172 and (name N or name CA or name C or name O or name C \ B or name OG or name H or name HA )) or (resid 173 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ or name H or name HA )) or resid 174 through 175 or (resid 176 an \ d (name N or name CA or name C or name O or name CB or name CG or name ND1 or na \ me CD2 or name CE1 or name NE2 or name H or name HA )) or resid 177 through 181 \ or (resid 182 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD1 or name CD2 or name H or name HA )) or resid 183 through 191 or (resi \ d 192 and (name N or name CA or name C or name O or name CB or name CG or name C \ D or name OE1 or name OE2 or name H or name HA )) or (resid 193 and (name N or n \ ame CA or name C or name O or name CB or name CG or name OD1 or name ND2 or name \ H or name HA )) or resid 194 through 198 or (resid 199 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD or name NE or name CZ or nam \ e NH1 or name NH2 or name H or name HA )) or resid 200 through 216 or (resid 217 \ through 218 and (name N or name CA or name C or name O or name CB or name CG or \ name OD1 or name OD2 or name H or name HA )) or resid 219 through 223 or (resid \ 224 and (name N or name CA or name C or name O or name CB or name OG1 or name C \ G2 or name H or name HA )) or (resid 225 and (name N or name CA or name C or nam \ e O or name CB or name SG or name H or name HA )) or resid 226 through 271 or (r \ esid 272 and (name N or name CA or name C or name O or name CB or name OG or nam \ e H or name HA )) or resid 273 through 291 or resid 293 through 294 or resid 296 \ through 796 or (resid 797 and (name N or name CA or name C or name O or name CB \ or name CG or name OD1 or name ND2 or name H or name HA )) or resid 798 through \ 938 or resid 940 through 1002)) } 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=0.38 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: 7.270 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.200 Extract box with map and model: 0.350 Check model and map are aligned: 0.050 Set scattering table: 0.060 Process input model: 31.870 Find NCS groups from input model: 0.380 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:5.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.010 Internal consistency checks: 0.000 Total: 46.160 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9033 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 16196 Z= 0.139 Angle : 0.472 4.682 21926 Z= 0.272 Chirality : 0.041 0.300 2392 Planarity : 0.002 0.037 2844 Dihedral : 16.985 89.830 5938 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 1.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 0.94 % Allowed : 13.86 % Favored : 85.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.06 (0.19), residues: 1982 helix: 1.92 (0.21), residues: 613 sheet: 0.84 (0.27), residues: 358 loop : -0.06 (0.19), residues: 1011 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 231 TYR 0.010 0.001 TYR A 236 PHE 0.011 0.001 PHE B 73 TRP 0.009 0.001 TRP B 755 HIS 0.004 0.001 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00308 (16196) covalent geometry : angle 0.47157 (21926) hydrogen bonds : bond 0.13842 ( 720) hydrogen bonds : angle 5.96664 ( 2138) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 2 is missing expected H atoms. Skipping. Residue THR 3 is missing expected H atoms. Skipping. Residue THR 6 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue LEU 17 is missing expected H atoms. Skipping. Residue LYS 21 is missing expected H atoms. Skipping. Residue LYS 25 is missing expected H atoms. Skipping. Residue THR 37 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ILE 47 is missing expected H atoms. Skipping. Residue LEU 50 is missing expected H atoms. Skipping. Residue LEU 60 is missing expected H atoms. Skipping. Residue MET 61 is missing expected H atoms. Skipping. Residue VAL 66 is missing expected H atoms. Skipping. Residue VAL 74 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue ILE 90 is missing expected H atoms. Skipping. Residue LYS 109 is missing expected H atoms. Skipping. Residue ALA 136 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue THR 224 is missing expected H atoms. Skipping. Residue SER 272 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue SER 485 is missing expected H atoms. Skipping. Evaluate side-chains 90 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 75 time to evaluate : 0.648 Fit side-chains outliers start: 15 outliers final: 14 residues processed: 90 average time/residue: 1.1958 time to fit residues: 120.1204 Evaluate side-chains 89 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 75 time to evaluate : 0.834 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 228 SER Chi-restraints excluded: chain A residue 303 VAL Chi-restraints excluded: chain A residue 344 ASP Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 485 SER Chi-restraints excluded: chain A residue 557 SER Chi-restraints excluded: chain A residue 718 VAL Chi-restraints excluded: chain A residue 873 THR Chi-restraints excluded: chain B residue 2 VAL Chi-restraints excluded: chain B residue 76 ASP Chi-restraints excluded: chain B residue 394 VAL Chi-restraints excluded: chain B residue 485 SER Chi-restraints excluded: chain B residue 557 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 98 optimal weight: 1.9990 chunk 194 optimal weight: 0.0030 chunk 107 optimal weight: 1.9990 chunk 10 optimal weight: 0.8980 chunk 66 optimal weight: 1.9990 chunk 130 optimal weight: 0.5980 chunk 124 optimal weight: 1.9990 chunk 103 optimal weight: 0.9980 chunk 77 optimal weight: 0.9990 chunk 122 optimal weight: 0.5980 chunk 91 optimal weight: 0.9990 overall best weight: 0.6190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 883 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2735 r_free = 0.2735 target = 0.054765 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2443 r_free = 0.2443 target = 0.042066 restraints weight = 140189.128| |-----------------------------------------------------------------------------| r_work (start): 0.2499 rms_B_bonded: 2.48 r_work: 0.2391 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.2295 rms_B_bonded: 3.84 restraints_weight: 0.2500 r_work (final): 0.2295 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2296 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2296 r_free = 0.2296 target_work(ls_wunit_k1) = 0.036 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2295 r_free = 0.2295 target_work(ls_wunit_k1) = 0.036 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2295 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9230 moved from start: 0.0456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 16196 Z= 0.122 Angle : 0.462 4.455 21926 Z= 0.255 Chirality : 0.041 0.288 2392 Planarity : 0.003 0.032 2844 Dihedral : 4.770 56.879 2167 Min Nonbonded Distance : 2.320 Molprobity Statistics. All-atom Clashscore : 1.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 0.94 % Allowed : 13.51 % Favored : 85.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.06 (0.19), residues: 1982 helix: 1.93 (0.20), residues: 615 sheet: 0.75 (0.28), residues: 360 loop : -0.02 (0.20), residues: 1007 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 472 TYR 0.010 0.001 TYR B 518 PHE 0.011 0.001 PHE B 73 TRP 0.009 0.001 TRP A 894 HIS 0.004 0.001 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00268 (16196) covalent geometry : angle 0.46160 (21926) hydrogen bonds : bond 0.04752 ( 720) hydrogen bonds : angle 4.94178 ( 2138) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 2 is missing expected H atoms. Skipping. Residue THR 3 is missing expected H atoms. Skipping. Residue THR 6 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue LEU 17 is missing expected H atoms. Skipping. Residue LYS 21 is missing expected H atoms. Skipping. Residue LYS 25 is missing expected H atoms. Skipping. Residue THR 37 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ILE 47 is missing expected H atoms. Skipping. Residue LEU 50 is missing expected H atoms. Skipping. Residue LEU 60 is missing expected H atoms. Skipping. Residue MET 61 is missing expected H atoms. Skipping. Residue VAL 66 is missing expected H atoms. Skipping. Residue VAL 74 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue ILE 90 is missing expected H atoms. Skipping. Residue LYS 109 is missing expected H atoms. Skipping. Residue ALA 136 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue THR 224 is missing expected H atoms. Skipping. Residue SER 272 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue SER 485 is missing expected H atoms. Skipping. Evaluate side-chains 93 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 78 time to evaluate : 0.709 Fit side-chains REVERT: A 587 ASN cc_start: 0.9195 (t0) cc_final: 0.8866 (t0) outliers start: 15 outliers final: 8 residues processed: 90 average time/residue: 1.1631 time to fit residues: 117.1612 Evaluate side-chains 88 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 80 time to evaluate : 0.524 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 72 GLN Chi-restraints excluded: chain A residue 303 VAL Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 485 SER Chi-restraints excluded: chain A residue 718 VAL Chi-restraints excluded: chain B residue 2 VAL Chi-restraints excluded: chain B residue 394 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 11 optimal weight: 1.9990 chunk 5 optimal weight: 0.8980 chunk 46 optimal weight: 1.9990 chunk 117 optimal weight: 1.9990 chunk 91 optimal weight: 1.9990 chunk 146 optimal weight: 0.6980 chunk 60 optimal weight: 1.9990 chunk 86 optimal weight: 0.9980 chunk 66 optimal weight: 1.9990 chunk 189 optimal weight: 1.9990 chunk 3 optimal weight: 0.8980 overall best weight: 1.0982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2774 r_free = 0.2774 target = 0.054949 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2502 r_free = 0.2502 target = 0.042813 restraints weight = 144952.005| |-----------------------------------------------------------------------------| r_work (start): 0.2479 rms_B_bonded: 2.41 r_work: 0.2371 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.2275 rms_B_bonded: 3.76 restraints_weight: 0.2500 r_work (final): 0.2275 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2272 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2272 r_free = 0.2272 target_work(ls_wunit_k1) = 0.035 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2272 r_free = 0.2272 target_work(ls_wunit_k1) = 0.035 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2272 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9243 moved from start: 0.0537 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 16196 Z= 0.173 Angle : 0.477 4.558 21926 Z= 0.263 Chirality : 0.042 0.288 2392 Planarity : 0.003 0.027 2844 Dihedral : 4.585 58.068 2158 Min Nonbonded Distance : 2.301 Molprobity Statistics. All-atom Clashscore : 1.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 0.82 % Allowed : 13.33 % Favored : 85.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.91 (0.19), residues: 1982 helix: 1.81 (0.20), residues: 615 sheet: 0.66 (0.27), residues: 360 loop : -0.12 (0.20), residues: 1007 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 472 TYR 0.011 0.001 TYR B 511 PHE 0.011 0.001 PHE A 476 TRP 0.011 0.001 TRP B 755 HIS 0.005 0.001 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00400 (16196) covalent geometry : angle 0.47662 (21926) hydrogen bonds : bond 0.04971 ( 720) hydrogen bonds : angle 4.83517 ( 2138) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 2 is missing expected H atoms. Skipping. Residue THR 3 is missing expected H atoms. Skipping. Residue THR 6 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue LEU 17 is missing expected H atoms. Skipping. Residue LYS 21 is missing expected H atoms. Skipping. Residue LYS 25 is missing expected H atoms. Skipping. Residue THR 37 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ILE 47 is missing expected H atoms. Skipping. Residue LEU 50 is missing expected H atoms. Skipping. Residue LEU 60 is missing expected H atoms. Skipping. Residue MET 61 is missing expected H atoms. Skipping. Residue VAL 66 is missing expected H atoms. Skipping. Residue VAL 74 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue ILE 90 is missing expected H atoms. Skipping. Residue LYS 109 is missing expected H atoms. Skipping. Residue ALA 136 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue THR 224 is missing expected H atoms. Skipping. Residue SER 272 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue SER 485 is missing expected H atoms. Skipping. Evaluate side-chains 93 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 80 time to evaluate : 0.709 Fit side-chains REVERT: A 587 ASN cc_start: 0.9201 (t0) cc_final: 0.8768 (t0) REVERT: A 689 GLN cc_start: 0.8503 (tm-30) cc_final: 0.8131 (tm-30) REVERT: B 587 ASN cc_start: 0.9266 (t0) cc_final: 0.8829 (t0) outliers start: 13 outliers final: 10 residues processed: 91 average time/residue: 1.3107 time to fit residues: 132.9791 Evaluate side-chains 88 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 78 time to evaluate : 0.927 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 72 GLN Chi-restraints excluded: chain A residue 301 THR Chi-restraints excluded: chain A residue 303 VAL Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 485 SER Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 718 VAL Chi-restraints excluded: chain B residue 2 VAL Chi-restraints excluded: chain B residue 394 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 72 optimal weight: 2.9990 chunk 167 optimal weight: 1.9990 chunk 0 optimal weight: 1.9990 chunk 58 optimal weight: 0.0980 chunk 153 optimal weight: 1.9990 chunk 63 optimal weight: 1.9990 chunk 127 optimal weight: 1.9990 chunk 103 optimal weight: 0.9980 chunk 92 optimal weight: 0.7980 chunk 142 optimal weight: 0.9990 chunk 157 optimal weight: 0.9990 overall best weight: 0.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2789 r_free = 0.2789 target = 0.055613 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2517 r_free = 0.2517 target = 0.043362 restraints weight = 164223.024| |-----------------------------------------------------------------------------| r_work (start): 0.2493 rms_B_bonded: 2.53 r_work: 0.2382 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.2284 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.2284 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2282 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2282 r_free = 0.2282 target_work(ls_wunit_k1) = 0.035 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2282 r_free = 0.2282 target_work(ls_wunit_k1) = 0.035 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2282 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9236 moved from start: 0.0623 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 16196 Z= 0.132 Angle : 0.457 4.588 21926 Z= 0.251 Chirality : 0.041 0.290 2392 Planarity : 0.003 0.024 2844 Dihedral : 4.461 59.603 2158 Min Nonbonded Distance : 2.317 Molprobity Statistics. All-atom Clashscore : 1.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 0.64 % Allowed : 13.57 % Favored : 85.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.90 (0.19), residues: 1982 helix: 1.83 (0.20), residues: 617 sheet: 0.63 (0.27), residues: 360 loop : -0.14 (0.20), residues: 1005 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 472 TYR 0.009 0.001 TYR A 236 PHE 0.011 0.001 PHE B 73 TRP 0.011 0.001 TRP B 755 HIS 0.005 0.001 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00299 (16196) covalent geometry : angle 0.45656 (21926) hydrogen bonds : bond 0.04486 ( 720) hydrogen bonds : angle 4.68525 ( 2138) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 2 is missing expected H atoms. Skipping. Residue THR 3 is missing expected H atoms. Skipping. Residue THR 6 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue LEU 17 is missing expected H atoms. Skipping. Residue LYS 21 is missing expected H atoms. Skipping. Residue LYS 25 is missing expected H atoms. Skipping. Residue THR 37 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ILE 47 is missing expected H atoms. Skipping. Residue LEU 50 is missing expected H atoms. Skipping. Residue LEU 60 is missing expected H atoms. Skipping. Residue MET 61 is missing expected H atoms. Skipping. Residue VAL 66 is missing expected H atoms. Skipping. Residue VAL 74 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue ILE 90 is missing expected H atoms. Skipping. Residue LYS 109 is missing expected H atoms. Skipping. Residue ALA 136 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue THR 224 is missing expected H atoms. Skipping. Residue SER 272 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue SER 485 is missing expected H atoms. Skipping. Evaluate side-chains 90 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 80 time to evaluate : 0.889 Fit side-chains REVERT: A 587 ASN cc_start: 0.9191 (t0) cc_final: 0.8730 (t0) REVERT: B 587 ASN cc_start: 0.9252 (t0) cc_final: 0.8791 (t0) outliers start: 10 outliers final: 10 residues processed: 87 average time/residue: 1.4100 time to fit residues: 137.6971 Evaluate side-chains 88 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 78 time to evaluate : 0.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 72 GLN Chi-restraints excluded: chain A residue 301 THR Chi-restraints excluded: chain A residue 303 VAL Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 485 SER Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 718 VAL Chi-restraints excluded: chain B residue 2 VAL Chi-restraints excluded: chain B residue 394 VAL Chi-restraints excluded: chain B residue 510 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 80 optimal weight: 1.9990 chunk 98 optimal weight: 0.9990 chunk 3 optimal weight: 0.9990 chunk 79 optimal weight: 1.9990 chunk 35 optimal weight: 0.9980 chunk 92 optimal weight: 0.9980 chunk 143 optimal weight: 1.9990 chunk 99 optimal weight: 0.0170 chunk 46 optimal weight: 1.9990 chunk 182 optimal weight: 1.9990 chunk 112 optimal weight: 1.9990 overall best weight: 0.8022 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2727 r_free = 0.2727 target = 0.054307 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.2430 r_free = 0.2430 target = 0.041479 restraints weight = 154305.838| |-----------------------------------------------------------------------------| r_work (start): 0.2486 rms_B_bonded: 2.58 r_work: 0.2373 rms_B_bonded: 2.45 restraints_weight: 0.5000 r_work: 0.2278 rms_B_bonded: 3.94 restraints_weight: 0.2500 r_work (final): 0.2278 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2279 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2279 r_free = 0.2279 target_work(ls_wunit_k1) = 0.035 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2279 r_free = 0.2279 target_work(ls_wunit_k1) = 0.035 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2279 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9241 moved from start: 0.0651 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 16196 Z= 0.137 Angle : 0.454 4.484 21926 Z= 0.250 Chirality : 0.041 0.290 2392 Planarity : 0.003 0.023 2844 Dihedral : 4.406 58.618 2157 Min Nonbonded Distance : 2.317 Molprobity Statistics. All-atom Clashscore : 1.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 0.88 % Allowed : 13.57 % Favored : 85.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.90 (0.19), residues: 1982 helix: 1.85 (0.20), residues: 616 sheet: 0.64 (0.28), residues: 360 loop : -0.16 (0.20), residues: 1006 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 472 TYR 0.010 0.001 TYR B 236 PHE 0.011 0.001 PHE B 73 TRP 0.011 0.001 TRP A 755 HIS 0.005 0.001 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00312 (16196) covalent geometry : angle 0.45427 (21926) hydrogen bonds : bond 0.04501 ( 720) hydrogen bonds : angle 4.64850 ( 2138) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 2 is missing expected H atoms. Skipping. Residue THR 3 is missing expected H atoms. Skipping. Residue THR 6 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue LEU 17 is missing expected H atoms. Skipping. Residue LYS 21 is missing expected H atoms. Skipping. Residue LYS 25 is missing expected H atoms. Skipping. Residue THR 37 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ILE 47 is missing expected H atoms. Skipping. Residue LEU 50 is missing expected H atoms. Skipping. Residue LEU 60 is missing expected H atoms. Skipping. Residue MET 61 is missing expected H atoms. Skipping. Residue VAL 66 is missing expected H atoms. Skipping. Residue VAL 74 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue ILE 90 is missing expected H atoms. Skipping. Residue LYS 109 is missing expected H atoms. Skipping. Residue ALA 136 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue THR 224 is missing expected H atoms. Skipping. Residue SER 272 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue SER 485 is missing expected H atoms. Skipping. Evaluate side-chains 92 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 78 time to evaluate : 0.947 Fit side-chains REVERT: A 587 ASN cc_start: 0.9210 (t0) cc_final: 0.8732 (t0) REVERT: B 587 ASN cc_start: 0.9265 (t0) cc_final: 0.8815 (t0) outliers start: 14 outliers final: 7 residues processed: 88 average time/residue: 1.4878 time to fit residues: 146.5839 Evaluate side-chains 84 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 77 time to evaluate : 0.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 72 GLN Chi-restraints excluded: chain A residue 301 THR Chi-restraints excluded: chain A residue 303 VAL Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 718 VAL Chi-restraints excluded: chain B residue 394 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 192 optimal weight: 0.3980 chunk 49 optimal weight: 1.9990 chunk 53 optimal weight: 1.9990 chunk 20 optimal weight: 0.9990 chunk 189 optimal weight: 0.9990 chunk 169 optimal weight: 1.9990 chunk 137 optimal weight: 0.9990 chunk 96 optimal weight: 0.1980 chunk 132 optimal weight: 0.9980 chunk 147 optimal weight: 1.9990 chunk 34 optimal weight: 0.9980 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2794 r_free = 0.2794 target = 0.055807 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2525 r_free = 0.2525 target = 0.043736 restraints weight = 145564.637| |-----------------------------------------------------------------------------| r_work (start): 0.2503 rms_B_bonded: 2.41 r_work: 0.2395 rms_B_bonded: 2.33 restraints_weight: 0.5000 r_work: 0.2300 rms_B_bonded: 3.77 restraints_weight: 0.2500 r_work (final): 0.2300 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2297 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2297 r_free = 0.2297 target_work(ls_wunit_k1) = 0.036 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2297 r_free = 0.2297 target_work(ls_wunit_k1) = 0.036 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2297 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9228 moved from start: 0.0690 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 16196 Z= 0.125 Angle : 0.448 4.482 21926 Z= 0.247 Chirality : 0.041 0.290 2392 Planarity : 0.003 0.023 2844 Dihedral : 4.323 56.547 2155 Min Nonbonded Distance : 2.321 Molprobity Statistics. All-atom Clashscore : 1.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 0.64 % Allowed : 13.68 % Favored : 85.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.91 (0.19), residues: 1982 helix: 1.86 (0.20), residues: 618 sheet: 0.64 (0.28), residues: 360 loop : -0.15 (0.20), residues: 1004 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 472 TYR 0.009 0.001 TYR A 236 PHE 0.011 0.001 PHE B 73 TRP 0.011 0.001 TRP A 755 HIS 0.005 0.001 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00283 (16196) covalent geometry : angle 0.44847 (21926) hydrogen bonds : bond 0.04365 ( 720) hydrogen bonds : angle 4.60318 ( 2138) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 2 is missing expected H atoms. Skipping. Residue THR 3 is missing expected H atoms. Skipping. Residue THR 6 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue LEU 17 is missing expected H atoms. Skipping. Residue LYS 21 is missing expected H atoms. Skipping. Residue LYS 25 is missing expected H atoms. Skipping. Residue THR 37 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ILE 47 is missing expected H atoms. Skipping. Residue LEU 50 is missing expected H atoms. Skipping. Residue LEU 60 is missing expected H atoms. Skipping. Residue MET 61 is missing expected H atoms. Skipping. Residue VAL 66 is missing expected H atoms. Skipping. Residue VAL 74 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue ILE 90 is missing expected H atoms. Skipping. Residue LYS 109 is missing expected H atoms. Skipping. Residue ALA 136 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue THR 224 is missing expected H atoms. Skipping. Residue SER 272 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue SER 485 is missing expected H atoms. Skipping. Evaluate side-chains 88 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 78 time to evaluate : 1.004 Fit side-chains REVERT: A 587 ASN cc_start: 0.9209 (t0) cc_final: 0.8741 (t0) outliers start: 10 outliers final: 8 residues processed: 84 average time/residue: 1.5180 time to fit residues: 142.6132 Evaluate side-chains 86 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 78 time to evaluate : 0.903 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 72 GLN Chi-restraints excluded: chain A residue 301 THR Chi-restraints excluded: chain A residue 303 VAL Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 718 VAL Chi-restraints excluded: chain B residue 394 VAL Chi-restraints excluded: chain B residue 510 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 23 optimal weight: 0.9980 chunk 185 optimal weight: 1.9990 chunk 180 optimal weight: 1.9990 chunk 133 optimal weight: 0.9980 chunk 153 optimal weight: 1.9990 chunk 32 optimal weight: 0.9980 chunk 124 optimal weight: 1.9990 chunk 167 optimal weight: 1.9990 chunk 22 optimal weight: 0.7980 chunk 49 optimal weight: 0.8980 chunk 164 optimal weight: 1.9990 overall best weight: 0.9380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2780 r_free = 0.2780 target = 0.055175 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2511 r_free = 0.2511 target = 0.043167 restraints weight = 139516.094| |-----------------------------------------------------------------------------| r_work (start): 0.2489 rms_B_bonded: 2.37 r_work: 0.2381 rms_B_bonded: 2.30 restraints_weight: 0.5000 r_work: 0.2286 rms_B_bonded: 3.72 restraints_weight: 0.2500 r_work (final): 0.2286 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2283 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2283 r_free = 0.2283 target_work(ls_wunit_k1) = 0.035 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2283 r_free = 0.2283 target_work(ls_wunit_k1) = 0.035 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2283 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9237 moved from start: 0.0691 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 16196 Z= 0.152 Angle : 0.462 4.763 21926 Z= 0.254 Chirality : 0.041 0.291 2392 Planarity : 0.003 0.024 2844 Dihedral : 4.366 53.751 2155 Min Nonbonded Distance : 2.313 Molprobity Statistics. All-atom Clashscore : 1.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.20 % Favored : 96.80 % Rotamer: Outliers : 0.53 % Allowed : 13.74 % Favored : 85.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.87 (0.19), residues: 1982 helix: 1.82 (0.20), residues: 616 sheet: 0.63 (0.27), residues: 360 loop : -0.17 (0.20), residues: 1006 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 472 TYR 0.010 0.001 TYR B 236 PHE 0.010 0.001 PHE B 73 TRP 0.012 0.001 TRP A 755 HIS 0.005 0.001 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00351 (16196) covalent geometry : angle 0.46158 (21926) hydrogen bonds : bond 0.04618 ( 720) hydrogen bonds : angle 4.63539 ( 2138) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 2 is missing expected H atoms. Skipping. Residue THR 3 is missing expected H atoms. Skipping. Residue THR 6 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue LEU 17 is missing expected H atoms. Skipping. Residue LYS 21 is missing expected H atoms. Skipping. Residue LYS 25 is missing expected H atoms. Skipping. Residue THR 37 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ILE 47 is missing expected H atoms. Skipping. Residue LEU 50 is missing expected H atoms. Skipping. Residue LEU 60 is missing expected H atoms. Skipping. Residue MET 61 is missing expected H atoms. Skipping. Residue VAL 66 is missing expected H atoms. Skipping. Residue VAL 74 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue ILE 90 is missing expected H atoms. Skipping. Residue LYS 109 is missing expected H atoms. Skipping. Residue ALA 136 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue THR 224 is missing expected H atoms. Skipping. Residue SER 272 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue SER 485 is missing expected H atoms. Skipping. Evaluate side-chains 85 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 77 time to evaluate : 0.965 Fit side-chains REVERT: A 587 ASN cc_start: 0.9247 (t0) cc_final: 0.8714 (t0) REVERT: A 689 GLN cc_start: 0.8500 (tm-30) cc_final: 0.8129 (tm-30) outliers start: 8 outliers final: 8 residues processed: 83 average time/residue: 1.5134 time to fit residues: 139.6264 Evaluate side-chains 85 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 77 time to evaluate : 0.888 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 72 GLN Chi-restraints excluded: chain A residue 301 THR Chi-restraints excluded: chain A residue 303 VAL Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 718 VAL Chi-restraints excluded: chain B residue 394 VAL Chi-restraints excluded: chain B residue 510 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 47 optimal weight: 0.9990 chunk 63 optimal weight: 1.9990 chunk 43 optimal weight: 1.9990 chunk 0 optimal weight: 1.9990 chunk 72 optimal weight: 1.9990 chunk 21 optimal weight: 1.9990 chunk 158 optimal weight: 1.9990 chunk 16 optimal weight: 0.9990 chunk 127 optimal weight: 0.9990 chunk 101 optimal weight: 1.9990 chunk 113 optimal weight: 0.8980 overall best weight: 1.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2767 r_free = 0.2767 target = 0.054595 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.2492 r_free = 0.2492 target = 0.042427 restraints weight = 149442.228| |-----------------------------------------------------------------------------| r_work (start): 0.2470 rms_B_bonded: 2.44 r_work: 0.2360 rms_B_bonded: 2.34 restraints_weight: 0.5000 r_work: 0.2263 rms_B_bonded: 3.79 restraints_weight: 0.2500 r_work (final): 0.2263 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2260 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2260 r_free = 0.2260 target_work(ls_wunit_k1) = 0.034 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2260 r_free = 0.2260 target_work(ls_wunit_k1) = 0.034 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2260 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9247 moved from start: 0.0711 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 16196 Z= 0.182 Angle : 0.478 4.778 21926 Z= 0.264 Chirality : 0.042 0.290 2392 Planarity : 0.003 0.024 2844 Dihedral : 4.453 50.616 2155 Min Nonbonded Distance : 2.306 Molprobity Statistics. All-atom Clashscore : 1.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 0.70 % Allowed : 13.57 % Favored : 85.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.80 (0.19), residues: 1982 helix: 1.72 (0.20), residues: 616 sheet: 0.63 (0.27), residues: 360 loop : -0.20 (0.19), residues: 1006 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 472 TYR 0.011 0.001 TYR A 236 PHE 0.012 0.001 PHE A 476 TRP 0.011 0.001 TRP B 755 HIS 0.005 0.001 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00424 (16196) covalent geometry : angle 0.47849 (21926) hydrogen bonds : bond 0.04902 ( 720) hydrogen bonds : angle 4.69617 ( 2138) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 2 is missing expected H atoms. Skipping. Residue THR 3 is missing expected H atoms. Skipping. Residue THR 6 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue LEU 17 is missing expected H atoms. Skipping. Residue LYS 21 is missing expected H atoms. Skipping. Residue LYS 25 is missing expected H atoms. Skipping. Residue THR 37 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ILE 47 is missing expected H atoms. Skipping. Residue LEU 50 is missing expected H atoms. Skipping. Residue LEU 60 is missing expected H atoms. Skipping. Residue MET 61 is missing expected H atoms. Skipping. Residue VAL 66 is missing expected H atoms. Skipping. Residue VAL 74 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue ILE 90 is missing expected H atoms. Skipping. Residue LYS 109 is missing expected H atoms. Skipping. Residue ALA 136 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue THR 224 is missing expected H atoms. Skipping. Residue SER 272 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue SER 485 is missing expected H atoms. Skipping. Evaluate side-chains 88 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 77 time to evaluate : 0.919 Fit side-chains REVERT: A 587 ASN cc_start: 0.9246 (t0) cc_final: 0.9000 (t0) REVERT: A 689 GLN cc_start: 0.8543 (tm-30) cc_final: 0.8166 (tm-30) REVERT: B 587 ASN cc_start: 0.9257 (t0) cc_final: 0.9052 (t0) outliers start: 11 outliers final: 8 residues processed: 86 average time/residue: 1.5154 time to fit residues: 144.3529 Evaluate side-chains 85 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 77 time to evaluate : 0.901 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 72 GLN Chi-restraints excluded: chain A residue 301 THR Chi-restraints excluded: chain A residue 303 VAL Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 510 MET Chi-restraints excluded: chain A residue 718 VAL Chi-restraints excluded: chain B residue 394 VAL Chi-restraints excluded: chain B residue 510 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 39 optimal weight: 0.1980 chunk 91 optimal weight: 0.0980 chunk 97 optimal weight: 0.6980 chunk 26 optimal weight: 0.9980 chunk 34 optimal weight: 0.6980 chunk 31 optimal weight: 0.4980 chunk 76 optimal weight: 0.9980 chunk 129 optimal weight: 0.5980 chunk 110 optimal weight: 0.9990 chunk 19 optimal weight: 1.9990 chunk 7 optimal weight: 1.9990 overall best weight: 0.4180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2752 r_free = 0.2752 target = 0.055400 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2461 r_free = 0.2461 target = 0.042646 restraints weight = 154680.405| |-----------------------------------------------------------------------------| r_work (start): 0.2515 rms_B_bonded: 2.57 r_work: 0.2404 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.2307 rms_B_bonded: 3.98 restraints_weight: 0.2500 r_work (final): 0.2307 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2307 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2307 r_free = 0.2307 target_work(ls_wunit_k1) = 0.036 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2307 r_free = 0.2307 target_work(ls_wunit_k1) = 0.036 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2307 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9224 moved from start: 0.0774 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 16196 Z= 0.097 Angle : 0.436 4.711 21926 Z= 0.239 Chirality : 0.040 0.290 2392 Planarity : 0.002 0.024 2844 Dihedral : 4.198 47.319 2155 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 1.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 0.47 % Allowed : 13.80 % Favored : 85.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.95 (0.19), residues: 1982 helix: 1.92 (0.20), residues: 613 sheet: 0.61 (0.27), residues: 361 loop : -0.12 (0.20), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 472 TYR 0.009 0.001 TYR A 236 PHE 0.011 0.001 PHE B 73 TRP 0.011 0.001 TRP A 755 HIS 0.004 0.000 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00212 (16196) covalent geometry : angle 0.43637 (21926) hydrogen bonds : bond 0.04029 ( 720) hydrogen bonds : angle 4.52908 ( 2138) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 2 is missing expected H atoms. Skipping. Residue THR 3 is missing expected H atoms. Skipping. Residue THR 6 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue LEU 17 is missing expected H atoms. Skipping. Residue LYS 21 is missing expected H atoms. Skipping. Residue LYS 25 is missing expected H atoms. Skipping. Residue THR 37 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ILE 47 is missing expected H atoms. Skipping. Residue LEU 50 is missing expected H atoms. Skipping. Residue LEU 60 is missing expected H atoms. Skipping. Residue MET 61 is missing expected H atoms. Skipping. Residue VAL 66 is missing expected H atoms. Skipping. Residue VAL 74 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue ILE 90 is missing expected H atoms. Skipping. Residue LYS 109 is missing expected H atoms. Skipping. Residue ALA 136 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue THR 224 is missing expected H atoms. Skipping. Residue SER 272 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue SER 485 is missing expected H atoms. Skipping. Evaluate side-chains 85 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 78 time to evaluate : 0.909 Fit side-chains REVERT: A 87 LYS cc_start: 0.8569 (OUTLIER) cc_final: 0.7810 (ttpp) REVERT: A 587 ASN cc_start: 0.9249 (t0) cc_final: 0.8988 (t0) REVERT: B 587 ASN cc_start: 0.9246 (t0) cc_final: 0.9032 (t0) outliers start: 7 outliers final: 6 residues processed: 84 average time/residue: 1.5413 time to fit residues: 145.0652 Evaluate side-chains 85 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 78 time to evaluate : 0.680 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 72 GLN Chi-restraints excluded: chain A residue 87 LYS Chi-restraints excluded: chain A residue 301 THR Chi-restraints excluded: chain A residue 303 VAL Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 718 VAL Chi-restraints excluded: chain B residue 394 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 192 optimal weight: 0.6980 chunk 158 optimal weight: 1.9990 chunk 33 optimal weight: 0.9980 chunk 122 optimal weight: 1.9990 chunk 1 optimal weight: 0.7980 chunk 65 optimal weight: 1.9990 chunk 172 optimal weight: 1.9990 chunk 55 optimal weight: 1.9990 chunk 4 optimal weight: 1.9990 chunk 67 optimal weight: 0.9980 chunk 159 optimal weight: 0.8980 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2701 r_free = 0.2701 target = 0.054174 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2396 r_free = 0.2396 target = 0.041150 restraints weight = 164971.028| |-----------------------------------------------------------------------------| r_work (start): 0.2453 rms_B_bonded: 2.64 r_work: 0.2334 rms_B_bonded: 2.51 restraints_weight: 0.5000 r_work: 0.2234 rms_B_bonded: 4.06 restraints_weight: 0.2500 r_work (final): 0.2234 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2241 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2241 r_free = 0.2241 target_work(ls_wunit_k1) = 0.034 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2240 r_free = 0.2240 target_work(ls_wunit_k1) = 0.034 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2240 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9249 moved from start: 0.0731 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 16196 Z= 0.144 Angle : 0.458 4.856 21926 Z= 0.251 Chirality : 0.041 0.291 2392 Planarity : 0.003 0.024 2844 Dihedral : 4.261 44.756 2155 Min Nonbonded Distance : 2.315 Molprobity Statistics. All-atom Clashscore : 1.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 0.58 % Allowed : 13.80 % Favored : 85.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.89 (0.19), residues: 1982 helix: 1.87 (0.20), residues: 616 sheet: 0.62 (0.27), residues: 360 loop : -0.18 (0.20), residues: 1006 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG B 167 TYR 0.009 0.001 TYR B 236 PHE 0.011 0.001 PHE B 73 TRP 0.011 0.001 TRP A 755 HIS 0.005 0.001 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00331 (16196) covalent geometry : angle 0.45773 (21926) hydrogen bonds : bond 0.04489 ( 720) hydrogen bonds : angle 4.57568 ( 2138) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3964 Ramachandran restraints generated. 1982 Oldfield, 0 Emsley, 1982 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 2 is missing expected H atoms. Skipping. Residue THR 3 is missing expected H atoms. Skipping. Residue THR 6 is missing expected H atoms. Skipping. Residue VAL 15 is missing expected H atoms. Skipping. Residue LEU 17 is missing expected H atoms. Skipping. Residue LYS 21 is missing expected H atoms. Skipping. Residue LYS 25 is missing expected H atoms. Skipping. Residue THR 37 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ILE 47 is missing expected H atoms. Skipping. Residue LEU 50 is missing expected H atoms. Skipping. Residue LEU 60 is missing expected H atoms. Skipping. Residue MET 61 is missing expected H atoms. Skipping. Residue VAL 66 is missing expected H atoms. Skipping. Residue VAL 74 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue ILE 90 is missing expected H atoms. Skipping. Residue LYS 109 is missing expected H atoms. Skipping. Residue ALA 136 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue THR 224 is missing expected H atoms. Skipping. Residue SER 272 is missing expected H atoms. Skipping. Residue ALA 177 is missing expected H atoms. Skipping. Residue SER 485 is missing expected H atoms. Skipping. Evaluate side-chains 87 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 78 time to evaluate : 1.033 Fit side-chains REVERT: A 87 LYS cc_start: 0.8584 (OUTLIER) cc_final: 0.7870 (ttpp) REVERT: A 587 ASN cc_start: 0.9248 (t0) cc_final: 0.8982 (t0) REVERT: B 587 ASN cc_start: 0.9259 (t0) cc_final: 0.9029 (t0) outliers start: 9 outliers final: 6 residues processed: 85 average time/residue: 1.4973 time to fit residues: 142.3551 Evaluate side-chains 85 residues out of total 1700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 78 time to evaluate : 0.910 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 72 GLN Chi-restraints excluded: chain A residue 87 LYS Chi-restraints excluded: chain A residue 301 THR Chi-restraints excluded: chain A residue 303 VAL Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 718 VAL Chi-restraints excluded: chain B residue 394 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 196 random chunks: chunk 67 optimal weight: 0.9980 chunk 158 optimal weight: 0.6980 chunk 74 optimal weight: 0.0070 chunk 160 optimal weight: 0.1980 chunk 17 optimal weight: 1.9990 chunk 31 optimal weight: 0.9990 chunk 174 optimal weight: 1.9990 chunk 179 optimal weight: 1.9990 chunk 136 optimal weight: 0.9980 chunk 142 optimal weight: 0.9990 chunk 125 optimal weight: 0.7980 overall best weight: 0.5398 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2747 r_free = 0.2747 target = 0.055189 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2453 r_free = 0.2453 target = 0.042323 restraints weight = 164091.432| |-----------------------------------------------------------------------------| r_work (start): 0.2507 rms_B_bonded: 2.63 r_work: 0.2393 rms_B_bonded: 2.51 restraints_weight: 0.5000 r_work: 0.2298 rms_B_bonded: 4.03 restraints_weight: 0.2500 r_work (final): 0.2298 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2298 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2298 r_free = 0.2298 target_work(ls_wunit_k1) = 0.036 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2298 r_free = 0.2298 target_work(ls_wunit_k1) = 0.036 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2298 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9231 moved from start: 0.0777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 16196 Z= 0.109 Angle : 0.441 4.706 21926 Z= 0.241 Chirality : 0.040 0.290 2392 Planarity : 0.002 0.024 2844 Dihedral : 4.156 41.898 2155 Min Nonbonded Distance : 2.327 Molprobity Statistics. All-atom Clashscore : 1.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 0.47 % Allowed : 13.86 % Favored : 85.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.58 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.96 (0.19), residues: 1982 helix: 1.94 (0.20), residues: 613 sheet: 0.61 (0.27), residues: 361 loop : -0.12 (0.20), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 472 TYR 0.009 0.001 TYR A 236 PHE 0.011 0.001 PHE B 73 TRP 0.011 0.001 TRP A 755 HIS 0.004 0.001 HIS B 450 Details of bonding type rmsd covalent geometry : bond 0.00244 (16196) covalent geometry : angle 0.44073 (21926) hydrogen bonds : bond 0.04131 ( 720) hydrogen bonds : angle 4.51007 ( 2138) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10815.32 seconds wall clock time: 184 minutes 0.97 seconds (11040.97 seconds total)