Starting phenix.real_space_refine on Wed Mar 4 11:40:19 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7zep_14691/03_2026/7zep_14691.cif Found real_map, /net/cci-nas-00/data/ceres_data/7zep_14691/03_2026/7zep_14691.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7zep_14691/03_2026/7zep_14691.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7zep_14691/03_2026/7zep_14691.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7zep_14691/03_2026/7zep_14691.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7zep_14691/03_2026/7zep_14691.map" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.099 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 2 6.06 5 S 86 5.16 5 C 8504 2.51 5 N 2320 2.21 5 O 2412 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 13324 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 6661 Number of conformers: 1 Conformer: "" Number of residues, atoms: 827, 6661 Classifications: {'peptide': 827} Link IDs: {'PCIS': 3, 'PTRANS': 39, 'TRANS': 784} Chain breaks: 3 Chain: "B" Number of atoms: 6661 Number of conformers: 1 Conformer: "" Number of residues, atoms: 827, 6661 Classifications: {'peptide': 827} Link IDs: {'PCIS': 3, 'PTRANS': 39, 'TRANS': 784} Chain breaks: 3 Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 2029 SG CYS A 287 52.541 75.712 51.905 1.00 77.66 S ATOM 2306 SG CYS A 321 53.320 76.554 48.500 1.00 56.85 S ATOM 2312 SG CYS A 322 52.404 72.920 49.565 1.00 53.20 S ATOM 8690 SG CYS B 287 71.196 26.443 51.859 1.00 80.24 S ATOM 8967 SG CYS B 321 70.245 25.851 48.220 1.00 56.62 S ATOM 8973 SG CYS B 322 71.189 29.368 49.398 1.00 53.63 S Time building chain proxies: 3.23, per 1000 atoms: 0.24 Number of scatterers: 13324 At special positions: 0 Unit cell: (124.474, 103.554, 126.566, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 2 29.99 S 86 16.00 O 2412 8.00 N 2320 7.00 C 8504 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.06 Conformation dependent library (CDL) restraints added in 624.4 milliseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1001 " pdb="ZN ZN A1001 " - pdb=" SG CYS A 321 " pdb="ZN ZN A1001 " - pdb=" ND1 HIS A 285 " pdb="ZN ZN A1001 " - pdb=" SG CYS A 287 " pdb="ZN ZN A1001 " - pdb=" SG CYS A 322 " pdb=" ZN B1001 " pdb="ZN ZN B1001 " - pdb=" ND1 HIS B 285 " pdb="ZN ZN B1001 " - pdb=" SG CYS B 321 " pdb="ZN ZN B1001 " - pdb=" SG CYS B 322 " pdb="ZN ZN B1001 " - pdb=" SG CYS B 287 " Number of angles added : 6 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3124 Finding SS restraints... Secondary structure from input PDB file: 70 helices and 16 sheets defined 45.0% alpha, 16.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.54 Creating SS restraints... Processing helix chain 'A' and resid 27 through 33 removed outlier: 3.769A pdb=" N LYS A 33 " --> pdb=" O GLU A 29 " (cutoff:3.500A) Processing helix chain 'A' and resid 35 through 56 Processing helix chain 'A' and resid 74 through 86 Processing helix chain 'A' and resid 144 through 157 removed outlier: 3.608A pdb=" N LYS A 157 " --> pdb=" O LYS A 153 " (cutoff:3.500A) Processing helix chain 'A' and resid 189 through 196 removed outlier: 4.072A pdb=" N ILE A 193 " --> pdb=" O PRO A 189 " (cutoff:3.500A) Processing helix chain 'A' and resid 222 through 241 Proline residue: A 232 - end of helix Proline residue: A 236 - end of helix removed outlier: 3.626A pdb=" N THR A 241 " --> pdb=" O ALA A 237 " (cutoff:3.500A) Processing helix chain 'A' and resid 266 through 280 removed outlier: 3.528A pdb=" N LYS A 273 " --> pdb=" O SER A 269 " (cutoff:3.500A) Processing helix chain 'A' and resid 343 through 353 Processing helix chain 'A' and resid 383 through 389 removed outlier: 3.567A pdb=" N GLU A 388 " --> pdb=" O LYS A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 389 through 398 Processing helix chain 'A' and resid 409 through 420 Processing helix chain 'A' and resid 422 through 431 removed outlier: 3.513A pdb=" N GLN A 430 " --> pdb=" O LEU A 426 " (cutoff:3.500A) Processing helix chain 'A' and resid 444 through 449 Processing helix chain 'A' and resid 482 through 501 Processing helix chain 'A' and resid 536 through 540 Processing helix chain 'A' and resid 543 through 560 removed outlier: 3.667A pdb=" N ILE A 556 " --> pdb=" O GLN A 552 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY A 560 " --> pdb=" O ILE A 556 " (cutoff:3.500A) Processing helix chain 'A' and resid 563 through 586 removed outlier: 3.638A pdb=" N ILE A 584 " --> pdb=" O GLN A 580 " (cutoff:3.500A) Processing helix chain 'A' and resid 587 through 589 No H-bonds generated for 'chain 'A' and resid 587 through 589' Processing helix chain 'A' and resid 604 through 621 removed outlier: 3.658A pdb=" N MET A 613 " --> pdb=" O ALA A 609 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLU A 614 " --> pdb=" O MET A 610 " (cutoff:3.500A) Processing helix chain 'A' and resid 623 through 625 No H-bonds generated for 'chain 'A' and resid 623 through 625' Processing helix chain 'A' and resid 633 through 643 removed outlier: 3.533A pdb=" N ARG A 637 " --> pdb=" O ASN A 633 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ARG A 643 " --> pdb=" O PHE A 639 " (cutoff:3.500A) Processing helix chain 'A' and resid 651 through 657 Processing helix chain 'A' and resid 669 through 673 Processing helix chain 'A' and resid 679 through 690 removed outlier: 3.506A pdb=" N LYS A 683 " --> pdb=" O ASP A 679 " (cutoff:3.500A) Processing helix chain 'A' and resid 703 through 707 removed outlier: 3.839A pdb=" N THR A 707 " --> pdb=" O TYR A 704 " (cutoff:3.500A) Processing helix chain 'A' and resid 717 through 721 Processing helix chain 'A' and resid 734 through 751 removed outlier: 3.752A pdb=" N VAL A 747 " --> pdb=" O LYS A 743 " (cutoff:3.500A) Processing helix chain 'A' and resid 759 through 763 removed outlier: 3.642A pdb=" N GLU A 762 " --> pdb=" O GLY A 759 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL A 763 " --> pdb=" O CYS A 760 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 759 through 763' Processing helix chain 'A' and resid 784 through 803 removed outlier: 3.526A pdb=" N CYS A 791 " --> pdb=" O GLN A 787 " (cutoff:3.500A) Processing helix chain 'A' and resid 805 through 807 No H-bonds generated for 'chain 'A' and resid 805 through 807' Processing helix chain 'A' and resid 815 through 817 No H-bonds generated for 'chain 'A' and resid 815 through 817' Processing helix chain 'A' and resid 818 through 831 removed outlier: 3.506A pdb=" N TYR A 824 " --> pdb=" O GLU A 820 " (cutoff:3.500A) Processing helix chain 'A' and resid 832 through 834 No H-bonds generated for 'chain 'A' and resid 832 through 834' Processing helix chain 'A' and resid 855 through 858 Processing helix chain 'A' and resid 877 through 887 removed outlier: 4.004A pdb=" N LEU A 882 " --> pdb=" O LEU A 878 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE A 883 " --> pdb=" O PRO A 879 " (cutoff:3.500A) Processing helix chain 'B' and resid 27 through 34 removed outlier: 4.097A pdb=" N LYS B 33 " --> pdb=" O GLU B 29 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU B 34 " --> pdb=" O ASN B 30 " (cutoff:3.500A) Processing helix chain 'B' and resid 35 through 56 Processing helix chain 'B' and resid 74 through 86 Processing helix chain 'B' and resid 144 through 157 removed outlier: 3.595A pdb=" N LYS B 157 " --> pdb=" O LYS B 153 " (cutoff:3.500A) Processing helix chain 'B' and resid 189 through 196 removed outlier: 3.978A pdb=" N ILE B 193 " --> pdb=" O PRO B 189 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LYS B 196 " --> pdb=" O LEU B 192 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 240 removed outlier: 3.520A pdb=" N VAL B 227 " --> pdb=" O PHE B 223 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS B 228 " --> pdb=" O GLN B 224 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ARG B 229 " --> pdb=" O GLU B 225 " (cutoff:3.500A) Proline residue: B 232 - end of helix Proline residue: B 236 - end of helix Processing helix chain 'B' and resid 266 through 280 removed outlier: 3.885A pdb=" N ARG B 272 " --> pdb=" O ASP B 268 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LYS B 273 " --> pdb=" O SER B 269 " (cutoff:3.500A) Processing helix chain 'B' and resid 343 through 353 Processing helix chain 'B' and resid 383 through 389 removed outlier: 3.674A pdb=" N LEU B 387 " --> pdb=" O SER B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 389 through 398 removed outlier: 3.528A pdb=" N GLN B 395 " --> pdb=" O LYS B 391 " (cutoff:3.500A) Processing helix chain 'B' and resid 409 through 420 Processing helix chain 'B' and resid 422 through 431 Processing helix chain 'B' and resid 444 through 449 Processing helix chain 'B' and resid 482 through 501 Processing helix chain 'B' and resid 536 through 540 Processing helix chain 'B' and resid 543 through 560 removed outlier: 3.539A pdb=" N SER B 553 " --> pdb=" O ALA B 549 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ILE B 556 " --> pdb=" O GLN B 552 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY B 560 " --> pdb=" O ILE B 556 " (cutoff:3.500A) Processing helix chain 'B' and resid 563 through 586 removed outlier: 3.627A pdb=" N ILE B 584 " --> pdb=" O GLN B 580 " (cutoff:3.500A) Processing helix chain 'B' and resid 587 through 589 No H-bonds generated for 'chain 'B' and resid 587 through 589' Processing helix chain 'B' and resid 604 through 621 Processing helix chain 'B' and resid 623 through 625 No H-bonds generated for 'chain 'B' and resid 623 through 625' Processing helix chain 'B' and resid 633 through 643 removed outlier: 3.831A pdb=" N ARG B 643 " --> pdb=" O PHE B 639 " (cutoff:3.500A) Processing helix chain 'B' and resid 651 through 657 Processing helix chain 'B' and resid 669 through 673 Processing helix chain 'B' and resid 679 through 690 Processing helix chain 'B' and resid 703 through 707 removed outlier: 3.845A pdb=" N THR B 707 " --> pdb=" O TYR B 704 " (cutoff:3.500A) Processing helix chain 'B' and resid 717 through 721 Processing helix chain 'B' and resid 734 through 751 removed outlier: 3.818A pdb=" N VAL B 747 " --> pdb=" O LYS B 743 " (cutoff:3.500A) Processing helix chain 'B' and resid 759 through 763 removed outlier: 3.595A pdb=" N GLU B 762 " --> pdb=" O GLY B 759 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL B 763 " --> pdb=" O CYS B 760 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 759 through 763' Processing helix chain 'B' and resid 784 through 803 removed outlier: 3.513A pdb=" N MET B 789 " --> pdb=" O VAL B 785 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR B 790 " --> pdb=" O GLU B 786 " (cutoff:3.500A) Processing helix chain 'B' and resid 805 through 807 No H-bonds generated for 'chain 'B' and resid 805 through 807' Processing helix chain 'B' and resid 815 through 817 No H-bonds generated for 'chain 'B' and resid 815 through 817' Processing helix chain 'B' and resid 818 through 831 Processing helix chain 'B' and resid 832 through 834 No H-bonds generated for 'chain 'B' and resid 832 through 834' Processing helix chain 'B' and resid 855 through 858 removed outlier: 3.609A pdb=" N SER B 858 " --> pdb=" O ARG B 855 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 855 through 858' Processing helix chain 'B' and resid 877 through 887 removed outlier: 3.973A pdb=" N LEU B 882 " --> pdb=" O LEU B 878 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE B 883 " --> pdb=" O PRO B 879 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 10 through 11 removed outlier: 4.688A pdb=" N VAL A 18 " --> pdb=" O GLU A 11 " (cutoff:3.500A) removed outlier: 6.292A pdb=" N ILE A 19 " --> pdb=" O ARG A 62 " (cutoff:3.500A) removed outlier: 8.263A pdb=" N ALA A 64 " --> pdb=" O ILE A 19 " (cutoff:3.500A) removed outlier: 8.487A pdb=" N VAL A 21 " --> pdb=" O ALA A 64 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 133 through 136 Processing sheet with id=AA3, first strand: chain 'A' and resid 198 through 200 removed outlier: 6.717A pdb=" N LEU A 199 " --> pdb=" O LEU A 303 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N THR A 296 " --> pdb=" O ILE A 315 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N ILE A 315 " --> pdb=" O THR A 296 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N LYS A 298 " --> pdb=" O CYS A 313 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N CYS A 313 " --> pdb=" O LYS A 298 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N VAL A 300 " --> pdb=" O TYR A 311 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N TYR A 311 " --> pdb=" O VAL A 300 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VAL A 302 " --> pdb=" O TYR A 309 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N GLU A 214 " --> pdb=" O PHE A 247 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 283 through 284 removed outlier: 3.590A pdb=" N ALA A 323 " --> pdb=" O VAL A 284 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 332 through 335 Processing sheet with id=AA6, first strand: chain 'A' and resid 405 through 408 removed outlier: 6.274A pdb=" N ARG A 406 " --> pdb=" O LEU A 439 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N PHE A 441 " --> pdb=" O ARG A 406 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N THR A 408 " --> pdb=" O PHE A 441 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N CYS A 459 " --> pdb=" O ILE A 475 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 647 through 650 removed outlier: 6.550A pdb=" N ILE A 627 " --> pdb=" O ARG A 647 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N GLU A 649 " --> pdb=" O ILE A 627 " (cutoff:3.500A) removed outlier: 5.898A pdb=" N TYR A 629 " --> pdb=" O GLU A 649 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N LEU A 628 " --> pdb=" O VAL A 666 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N ILE A 665 " --> pdb=" O TRP A 699 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N PHE A 701 " --> pdb=" O ILE A 665 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N ILE A 667 " --> pdb=" O PHE A 701 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N LEU A 595 " --> pdb=" O ILE A 700 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU A 702 " --> pdb=" O LEU A 595 " (cutoff:3.500A) removed outlier: 5.884A pdb=" N VAL A 597 " --> pdb=" O LEU A 702 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 776 through 779 removed outlier: 6.291A pdb=" N SER A 863 " --> pdb=" O HIS A 892 " (cutoff:3.500A) removed outlier: 7.984A pdb=" N TYR A 894 " --> pdb=" O SER A 863 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N VAL A 865 " --> pdb=" O TYR A 894 " (cutoff:3.500A) removed outlier: 7.901A pdb=" N PHE A 896 " --> pdb=" O VAL A 865 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N GLY A 867 " --> pdb=" O PHE A 896 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 18 through 23 removed outlier: 6.260A pdb=" N ILE B 19 " --> pdb=" O ARG B 62 " (cutoff:3.500A) removed outlier: 8.174A pdb=" N ALA B 64 " --> pdb=" O ILE B 19 " (cutoff:3.500A) removed outlier: 8.551A pdb=" N VAL B 21 " --> pdb=" O ALA B 64 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 133 through 136 Processing sheet with id=AB2, first strand: chain 'B' and resid 198 through 200 removed outlier: 6.572A pdb=" N THR B 296 " --> pdb=" O ILE B 315 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ILE B 315 " --> pdb=" O THR B 296 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N LYS B 298 " --> pdb=" O CYS B 313 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N CYS B 313 " --> pdb=" O LYS B 298 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N VAL B 300 " --> pdb=" O TYR B 311 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N TYR B 311 " --> pdb=" O VAL B 300 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N VAL B 302 " --> pdb=" O TYR B 309 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N GLU B 214 " --> pdb=" O PHE B 247 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 283 through 284 removed outlier: 3.633A pdb=" N ALA B 323 " --> pdb=" O VAL B 284 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 332 through 335 Processing sheet with id=AB5, first strand: chain 'B' and resid 405 through 408 removed outlier: 6.316A pdb=" N ARG B 406 " --> pdb=" O LEU B 439 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N PHE B 441 " --> pdb=" O ARG B 406 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N THR B 408 " --> pdb=" O PHE B 441 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N CYS B 459 " --> pdb=" O ILE B 475 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 647 through 650 removed outlier: 6.100A pdb=" N LEU B 628 " --> pdb=" O VAL B 666 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N ILE B 665 " --> pdb=" O TRP B 699 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N PHE B 701 " --> pdb=" O ILE B 665 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N ILE B 667 " --> pdb=" O PHE B 701 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N LEU B 595 " --> pdb=" O ILE B 700 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N LEU B 702 " --> pdb=" O LEU B 595 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N VAL B 597 " --> pdb=" O LEU B 702 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 776 through 779 removed outlier: 7.233A pdb=" N SER B 863 " --> pdb=" O LYS B 890 " (cutoff:3.500A) 563 hydrogen bonds defined for protein. 1593 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: 2.47 Time building geometry restraints manager: 1.45 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 4346 1.34 - 1.46: 2830 1.46 - 1.58: 6312 1.58 - 1.69: 0 1.69 - 1.81: 122 Bond restraints: 13610 Sorted by residual: bond pdb=" CG PRO B 409 " pdb=" CD PRO B 409 " ideal model delta sigma weight residual 1.512 1.488 0.024 2.70e-02 1.37e+03 8.07e-01 bond pdb=" CG PRO A 409 " pdb=" CD PRO A 409 " ideal model delta sigma weight residual 1.512 1.488 0.024 2.70e-02 1.37e+03 8.00e-01 bond pdb=" CA PRO B 12 " pdb=" C PRO B 12 " ideal model delta sigma weight residual 1.528 1.521 0.008 9.10e-03 1.21e+04 7.11e-01 bond pdb=" CA ILE B 231 " pdb=" C ILE B 231 " ideal model delta sigma weight residual 1.520 1.527 -0.007 8.80e-03 1.29e+04 6.75e-01 bond pdb=" CB PRO B 236 " pdb=" CG PRO B 236 " ideal model delta sigma weight residual 1.492 1.453 0.039 5.00e-02 4.00e+02 6.20e-01 ... (remaining 13605 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.16: 17829 1.16 - 2.32: 415 2.32 - 3.47: 103 3.47 - 4.63: 19 4.63 - 5.79: 8 Bond angle restraints: 18374 Sorted by residual: angle pdb=" C GLU B 137 " pdb=" CA GLU B 137 " pdb=" CB GLU B 137 " ideal model delta sigma weight residual 110.42 116.21 -5.79 1.99e+00 2.53e-01 8.47e+00 angle pdb=" C GLU A 137 " pdb=" CA GLU A 137 " pdb=" CB GLU A 137 " ideal model delta sigma weight residual 110.42 116.06 -5.64 1.99e+00 2.53e-01 8.04e+00 angle pdb=" C CYS A 287 " pdb=" N GLN A 288 " pdb=" CA GLN A 288 " ideal model delta sigma weight residual 122.28 126.10 -3.82 1.77e+00 3.19e-01 4.66e+00 angle pdb=" CA GLN A 288 " pdb=" CB GLN A 288 " pdb=" CG GLN A 288 " ideal model delta sigma weight residual 114.10 118.23 -4.13 2.00e+00 2.50e-01 4.26e+00 angle pdb=" CA GLN B 288 " pdb=" CB GLN B 288 " pdb=" CG GLN B 288 " ideal model delta sigma weight residual 114.10 118.14 -4.04 2.00e+00 2.50e-01 4.07e+00 ... (remaining 18369 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.84: 7506 17.84 - 35.69: 631 35.69 - 53.53: 136 53.53 - 71.38: 28 71.38 - 89.22: 15 Dihedral angle restraints: 8316 sinusoidal: 3484 harmonic: 4832 Sorted by residual: dihedral pdb=" CA ASP A 191 " pdb=" CB ASP A 191 " pdb=" CG ASP A 191 " pdb=" OD1 ASP A 191 " ideal model delta sinusoidal sigma weight residual -30.00 -87.21 57.21 1 2.00e+01 2.50e-03 1.10e+01 dihedral pdb=" CG ARG B 406 " pdb=" CD ARG B 406 " pdb=" NE ARG B 406 " pdb=" CZ ARG B 406 " ideal model delta sinusoidal sigma weight residual 180.00 -135.08 -44.92 2 1.50e+01 4.44e-03 1.06e+01 dihedral pdb=" CA ARG B 724 " pdb=" C ARG B 724 " pdb=" N GLU B 725 " pdb=" CA GLU B 725 " ideal model delta harmonic sigma weight residual 180.00 163.73 16.27 0 5.00e+00 4.00e-02 1.06e+01 ... (remaining 8313 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 1206 0.027 - 0.054: 522 0.054 - 0.082: 133 0.082 - 0.109: 109 0.109 - 0.136: 48 Chirality restraints: 2018 Sorted by residual: chirality pdb=" CA GLN A 288 " pdb=" N GLN A 288 " pdb=" C GLN A 288 " pdb=" CB GLN A 288 " both_signs ideal model delta sigma weight residual False 2.51 2.65 -0.14 2.00e-01 2.50e+01 4.63e-01 chirality pdb=" CA ILE B 464 " pdb=" N ILE B 464 " pdb=" C ILE B 464 " pdb=" CB ILE B 464 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.50e-01 chirality pdb=" CA ILE A 464 " pdb=" N ILE A 464 " pdb=" C ILE A 464 " pdb=" CB ILE A 464 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.40e-01 ... (remaining 2015 not shown) Planarity restraints: 2360 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE B 231 " -0.033 5.00e-02 4.00e+02 5.05e-02 4.08e+00 pdb=" N PRO B 232 " 0.087 5.00e-02 4.00e+02 pdb=" CA PRO B 232 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO B 232 " -0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN B 288 " 0.029 5.00e-02 4.00e+02 4.34e-02 3.02e+00 pdb=" N PRO B 289 " -0.075 5.00e-02 4.00e+02 pdb=" CA PRO B 289 " 0.025 5.00e-02 4.00e+02 pdb=" CD PRO B 289 " 0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL B 235 " -0.026 5.00e-02 4.00e+02 3.99e-02 2.55e+00 pdb=" N PRO B 236 " 0.069 5.00e-02 4.00e+02 pdb=" CA PRO B 236 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRO B 236 " -0.023 5.00e-02 4.00e+02 ... (remaining 2357 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 2031 2.76 - 3.30: 12251 3.30 - 3.83: 21091 3.83 - 4.37: 26288 4.37 - 4.90: 45867 Nonbonded interactions: 107528 Sorted by model distance: nonbonded pdb=" O GLU A 424 " pdb=" ND2 ASN A 428 " model vdw 2.231 3.120 nonbonded pdb=" OD2 ASP A 703 " pdb=" NE2 GLN A 706 " model vdw 2.258 3.120 nonbonded pdb=" OD1 ASP A 191 " pdb=" OH TYR A 245 " model vdw 2.262 3.040 nonbonded pdb=" O LEU A 558 " pdb=" OG SER A 566 " model vdw 2.270 3.040 nonbonded pdb=" N ALA B 841 " pdb=" OD2 ASP B 852 " model vdw 2.272 3.120 ... (remaining 107523 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: 0.02 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.270 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.010 Extract box with map and model: 0.220 Check model and map are aligned: 0.040 Set scattering table: 0.020 Process input model: 15.250 Find NCS groups from input model: 0.200 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.370 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 19.420 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7652 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.448 13618 Z= 0.178 Angle : 0.512 20.603 18380 Z= 0.264 Chirality : 0.040 0.136 2018 Planarity : 0.004 0.050 2360 Dihedral : 14.255 89.224 5192 Min Nonbonded Distance : 2.231 Molprobity Statistics. All-atom Clashscore : 5.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.71 % Favored : 98.29 % Rotamer: Outliers : 0.00 % Allowed : 0.20 % Favored : 99.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.22 (0.20), residues: 1638 helix: 0.08 (0.20), residues: 642 sheet: 0.57 (0.31), residues: 268 loop : 0.25 (0.23), residues: 728 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG B 643 TYR 0.013 0.001 TYR A 629 PHE 0.013 0.001 PHE B 218 TRP 0.008 0.001 TRP A 413 HIS 0.002 0.000 HIS B 848 Details of bonding type rmsd covalent geometry : bond 0.00214 (13610) covalent geometry : angle 0.47534 (18374) hydrogen bonds : bond 0.25703 ( 563) hydrogen bonds : angle 7.46605 ( 1593) metal coordination : bond 0.17784 ( 8) metal coordination : angle 10.51835 ( 6) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 180 time to evaluate : 0.495 Fit side-chains REVERT: A 196 LYS cc_start: 0.8503 (ttmm) cc_final: 0.8252 (ttmm) REVERT: A 316 ARG cc_start: 0.7610 (ttt90) cc_final: 0.7184 (tpt170) REVERT: A 621 HIS cc_start: 0.7936 (m-70) cc_final: 0.7514 (m170) REVERT: B 710 LEU cc_start: 0.8069 (mt) cc_final: 0.7842 (mt) REVERT: B 852 ASP cc_start: 0.7055 (m-30) cc_final: 0.6643 (m-30) outliers start: 0 outliers final: 0 residues processed: 180 average time/residue: 0.1294 time to fit residues: 33.0465 Evaluate side-chains 150 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 150 time to evaluate : 0.312 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 164 random chunks: chunk 98 optimal weight: 2.9990 chunk 107 optimal weight: 4.9990 chunk 10 optimal weight: 2.9990 chunk 66 optimal weight: 0.0770 chunk 130 optimal weight: 0.9990 chunk 124 optimal weight: 0.7980 chunk 103 optimal weight: 0.9980 chunk 77 optimal weight: 4.9990 chunk 122 optimal weight: 1.9990 chunk 91 optimal weight: 1.9990 chunk 149 optimal weight: 0.8980 overall best weight: 0.7540 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN A 706 GLN A 787 GLN B 706 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3918 r_free = 0.3918 target = 0.166381 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3454 r_free = 0.3454 target = 0.124240 restraints weight = 14919.462| |-----------------------------------------------------------------------------| r_work (start): 0.3437 rms_B_bonded: 2.62 r_work: 0.3228 rms_B_bonded: 3.37 restraints_weight: 0.5000 r_work (final): 0.3228 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7865 moved from start: 0.1134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 13618 Z= 0.152 Angle : 0.531 6.739 18380 Z= 0.278 Chirality : 0.043 0.141 2018 Planarity : 0.004 0.048 2360 Dihedral : 3.691 16.335 1824 Min Nonbonded Distance : 2.529 Molprobity Statistics. All-atom Clashscore : 5.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.14 % Favored : 97.86 % Rotamer: Outliers : 0.54 % Allowed : 4.95 % Favored : 94.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.74 (0.20), residues: 1638 helix: 0.85 (0.19), residues: 656 sheet: 0.53 (0.30), residues: 270 loop : 0.32 (0.24), residues: 712 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 729 TYR 0.013 0.001 TYR B 629 PHE 0.016 0.001 PHE A 218 TRP 0.009 0.001 TRP B 413 HIS 0.002 0.001 HIS A 285 Details of bonding type rmsd covalent geometry : bond 0.00355 (13610) covalent geometry : angle 0.52802 (18374) hydrogen bonds : bond 0.05414 ( 563) hydrogen bonds : angle 4.88410 ( 1593) metal coordination : bond 0.01562 ( 8) metal coordination : angle 3.21503 ( 6) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 166 time to evaluate : 0.411 Fit side-chains revert: symmetry clash REVERT: A 485 ASP cc_start: 0.8276 (t0) cc_final: 0.8057 (t0) REVERT: A 621 HIS cc_start: 0.8297 (m-70) cc_final: 0.7843 (m170) REVERT: A 658 ASN cc_start: 0.7411 (p0) cc_final: 0.6697 (m110) REVERT: A 780 LYS cc_start: 0.7832 (mttt) cc_final: 0.7219 (mmtt) REVERT: B 229 ARG cc_start: 0.7232 (OUTLIER) cc_final: 0.6885 (ptt90) REVERT: B 610 MET cc_start: 0.8468 (mtp) cc_final: 0.8210 (mtm) REVERT: B 689 ARG cc_start: 0.6235 (mtm-85) cc_final: 0.5778 (mmt180) REVERT: B 787 GLN cc_start: 0.8750 (mt0) cc_final: 0.8489 (mt0) REVERT: B 852 ASP cc_start: 0.7062 (m-30) cc_final: 0.6729 (m-30) outliers start: 8 outliers final: 6 residues processed: 170 average time/residue: 0.1264 time to fit residues: 30.6764 Evaluate side-chains 154 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 147 time to evaluate : 0.340 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 102 CYS Chi-restraints excluded: chain A residue 805 SER Chi-restraints excluded: chain A residue 882 LEU Chi-restraints excluded: chain B residue 102 CYS Chi-restraints excluded: chain B residue 229 ARG Chi-restraints excluded: chain B residue 744 GLU Chi-restraints excluded: chain B residue 882 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 164 random chunks: chunk 127 optimal weight: 0.0370 chunk 99 optimal weight: 0.9980 chunk 65 optimal weight: 0.7980 chunk 69 optimal weight: 0.7980 chunk 97 optimal weight: 5.9990 chunk 50 optimal weight: 2.9990 chunk 144 optimal weight: 2.9990 chunk 2 optimal weight: 1.9990 chunk 126 optimal weight: 1.9990 chunk 34 optimal weight: 1.9990 chunk 100 optimal weight: 0.5980 overall best weight: 0.6458 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN A 592 ASN A 618 ASN A 787 GLN B 217 GLN B 618 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3951 r_free = 0.3951 target = 0.168417 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3510 r_free = 0.3510 target = 0.128884 restraints weight = 14975.135| |-----------------------------------------------------------------------------| r_work (start): 0.3523 rms_B_bonded: 2.54 r_work: 0.3312 rms_B_bonded: 3.12 restraints_weight: 0.5000 r_work: 0.3141 rms_B_bonded: 4.92 restraints_weight: 0.2500 r_work (final): 0.3141 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8023 moved from start: 0.1468 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 13618 Z= 0.128 Angle : 0.489 6.853 18380 Z= 0.251 Chirality : 0.042 0.140 2018 Planarity : 0.004 0.041 2360 Dihedral : 3.704 16.383 1824 Min Nonbonded Distance : 2.593 Molprobity Statistics. All-atom Clashscore : 5.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 1.02 % Allowed : 7.11 % Favored : 91.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.95 (0.21), residues: 1638 helix: 1.29 (0.20), residues: 654 sheet: 0.44 (0.31), residues: 270 loop : 0.23 (0.24), residues: 714 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 690 TYR 0.012 0.001 TYR B 629 PHE 0.016 0.001 PHE A 218 TRP 0.010 0.001 TRP B 413 HIS 0.002 0.001 HIS A 285 Details of bonding type rmsd covalent geometry : bond 0.00305 (13610) covalent geometry : angle 0.48674 (18374) hydrogen bonds : bond 0.04182 ( 563) hydrogen bonds : angle 4.45451 ( 1593) metal coordination : bond 0.01051 ( 8) metal coordination : angle 2.64700 ( 6) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 175 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 160 time to evaluate : 0.515 Fit side-chains revert: symmetry clash REVERT: A 196 LYS cc_start: 0.8497 (ttmm) cc_final: 0.8101 (ttmm) REVERT: A 415 ASP cc_start: 0.6925 (m-30) cc_final: 0.6725 (m-30) REVERT: A 485 ASP cc_start: 0.8413 (t0) cc_final: 0.8168 (t0) REVERT: A 621 HIS cc_start: 0.8360 (m-70) cc_final: 0.7969 (m170) REVERT: A 780 LYS cc_start: 0.7922 (mttt) cc_final: 0.7327 (mmtt) REVERT: B 229 ARG cc_start: 0.7429 (OUTLIER) cc_final: 0.7040 (ptt90) REVERT: B 689 ARG cc_start: 0.6370 (mtm-85) cc_final: 0.5855 (mmt180) REVERT: B 787 GLN cc_start: 0.8843 (mt0) cc_final: 0.8600 (mt0) REVERT: B 822 TYR cc_start: 0.7151 (m-80) cc_final: 0.6932 (m-80) outliers start: 15 outliers final: 12 residues processed: 167 average time/residue: 0.1198 time to fit residues: 29.3307 Evaluate side-chains 163 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 150 time to evaluate : 0.375 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 102 CYS Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 453 GLU Chi-restraints excluded: chain A residue 725 GLU Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 805 SER Chi-restraints excluded: chain A residue 882 LEU Chi-restraints excluded: chain B residue 102 CYS Chi-restraints excluded: chain B residue 229 ARG Chi-restraints excluded: chain B residue 431 MET Chi-restraints excluded: chain B residue 744 GLU Chi-restraints excluded: chain B residue 805 SER Chi-restraints excluded: chain B residue 882 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 164 random chunks: chunk 17 optimal weight: 0.8980 chunk 23 optimal weight: 6.9990 chunk 72 optimal weight: 2.9990 chunk 90 optimal weight: 1.9990 chunk 138 optimal weight: 2.9990 chunk 88 optimal weight: 1.9990 chunk 89 optimal weight: 0.9980 chunk 0 optimal weight: 2.9990 chunk 163 optimal weight: 0.9980 chunk 46 optimal weight: 0.9990 chunk 153 optimal weight: 0.9980 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN ** A 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 618 ASN A 661 HIS B 217 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3931 r_free = 0.3931 target = 0.166541 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3466 r_free = 0.3466 target = 0.124302 restraints weight = 15022.903| |-----------------------------------------------------------------------------| r_work (start): 0.3456 rms_B_bonded: 2.59 r_work: 0.3288 rms_B_bonded: 2.96 restraints_weight: 0.5000 r_work: 0.3130 rms_B_bonded: 4.62 restraints_weight: 0.2500 r_work (final): 0.3130 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7957 moved from start: 0.1655 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 13618 Z= 0.163 Angle : 0.510 6.888 18380 Z= 0.261 Chirality : 0.043 0.138 2018 Planarity : 0.004 0.038 2360 Dihedral : 3.765 17.259 1824 Min Nonbonded Distance : 2.532 Molprobity Statistics. All-atom Clashscore : 5.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.75 % Favored : 97.25 % Rotamer: Outliers : 1.22 % Allowed : 8.54 % Favored : 90.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.95 (0.20), residues: 1638 helix: 1.32 (0.20), residues: 648 sheet: 0.30 (0.31), residues: 270 loop : 0.26 (0.23), residues: 720 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 414 TYR 0.015 0.001 TYR B 629 PHE 0.016 0.001 PHE A 218 TRP 0.009 0.001 TRP B 413 HIS 0.005 0.001 HIS A 625 Details of bonding type rmsd covalent geometry : bond 0.00402 (13610) covalent geometry : angle 0.50891 (18374) hydrogen bonds : bond 0.04102 ( 563) hydrogen bonds : angle 4.34639 ( 1593) metal coordination : bond 0.00684 ( 8) metal coordination : angle 2.27779 ( 6) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 182 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 164 time to evaluate : 0.527 Fit side-chains revert: symmetry clash REVERT: A 196 LYS cc_start: 0.8541 (ttmm) cc_final: 0.8159 (ttmm) REVERT: A 311 TYR cc_start: 0.7568 (m-80) cc_final: 0.7268 (m-80) REVERT: A 415 ASP cc_start: 0.6840 (m-30) cc_final: 0.6592 (m-30) REVERT: A 485 ASP cc_start: 0.8408 (t0) cc_final: 0.8149 (t0) REVERT: A 621 HIS cc_start: 0.8353 (m-70) cc_final: 0.7976 (m170) REVERT: A 780 LYS cc_start: 0.7864 (mttt) cc_final: 0.7247 (mmtt) REVERT: B 119 ARG cc_start: 0.8117 (mtm180) cc_final: 0.6287 (mtp-110) REVERT: B 229 ARG cc_start: 0.7395 (mtm110) cc_final: 0.6818 (ptt90) REVERT: B 233 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7801 (pm20) REVERT: B 314 MET cc_start: 0.8760 (mtt) cc_final: 0.8422 (mtm) REVERT: B 689 ARG cc_start: 0.6336 (mtm-85) cc_final: 0.5833 (mmt180) REVERT: B 729 ARG cc_start: 0.7919 (mpt180) cc_final: 0.7482 (mmt90) REVERT: B 787 GLN cc_start: 0.8840 (mt0) cc_final: 0.8603 (mt0) REVERT: B 798 ARG cc_start: 0.7513 (mtp-110) cc_final: 0.7298 (ttm-80) REVERT: B 852 ASP cc_start: 0.7635 (OUTLIER) cc_final: 0.7370 (m-30) outliers start: 18 outliers final: 14 residues processed: 174 average time/residue: 0.1247 time to fit residues: 31.0233 Evaluate side-chains 172 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 156 time to evaluate : 0.518 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain A residue 102 CYS Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 453 GLU Chi-restraints excluded: chain A residue 725 GLU Chi-restraints excluded: chain A residue 776 THR Chi-restraints excluded: chain A residue 805 SER Chi-restraints excluded: chain A residue 840 ASP Chi-restraints excluded: chain A residue 882 LEU Chi-restraints excluded: chain B residue 102 CYS Chi-restraints excluded: chain B residue 233 GLU Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 431 MET Chi-restraints excluded: chain B residue 805 SER Chi-restraints excluded: chain B residue 852 ASP Chi-restraints excluded: chain B residue 882 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 164 random chunks: chunk 22 optimal weight: 8.9990 chunk 12 optimal weight: 1.9990 chunk 35 optimal weight: 2.9990 chunk 23 optimal weight: 0.9990 chunk 72 optimal weight: 0.9980 chunk 147 optimal weight: 0.8980 chunk 47 optimal weight: 0.8980 chunk 64 optimal weight: 0.0050 chunk 6 optimal weight: 3.9990 chunk 4 optimal weight: 0.6980 chunk 78 optimal weight: 3.9990 overall best weight: 0.6994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN B 86 GLN B 592 ASN B 848 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3940 r_free = 0.3940 target = 0.167368 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3514 r_free = 0.3514 target = 0.127754 restraints weight = 15084.402| |-----------------------------------------------------------------------------| r_work (start): 0.3500 rms_B_bonded: 2.32 r_work: 0.3281 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work: 0.3111 rms_B_bonded: 4.97 restraints_weight: 0.2500 r_work (final): 0.3111 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.1757 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 13618 Z= 0.129 Angle : 0.481 6.751 18380 Z= 0.246 Chirality : 0.042 0.138 2018 Planarity : 0.003 0.035 2360 Dihedral : 3.693 16.844 1824 Min Nonbonded Distance : 2.538 Molprobity Statistics. All-atom Clashscore : 5.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Rotamer: Outliers : 1.36 % Allowed : 9.42 % Favored : 89.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.04 (0.21), residues: 1638 helix: 1.46 (0.20), residues: 648 sheet: 0.26 (0.31), residues: 270 loop : 0.29 (0.24), residues: 720 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 414 TYR 0.013 0.001 TYR B 629 PHE 0.013 0.001 PHE A 218 TRP 0.009 0.001 TRP B 413 HIS 0.005 0.001 HIS A 625 Details of bonding type rmsd covalent geometry : bond 0.00313 (13610) covalent geometry : angle 0.47970 (18374) hydrogen bonds : bond 0.03734 ( 563) hydrogen bonds : angle 4.22859 ( 1593) metal coordination : bond 0.00722 ( 8) metal coordination : angle 2.18189 ( 6) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 160 time to evaluate : 0.519 Fit side-chains revert: symmetry clash REVERT: A 196 LYS cc_start: 0.8479 (ttmm) cc_final: 0.8080 (ttmm) REVERT: A 311 TYR cc_start: 0.7598 (m-80) cc_final: 0.7274 (m-80) REVERT: A 415 ASP cc_start: 0.6843 (m-30) cc_final: 0.6571 (m-30) REVERT: A 485 ASP cc_start: 0.8393 (t0) cc_final: 0.8154 (t0) REVERT: A 548 GLU cc_start: 0.7669 (mt-10) cc_final: 0.7433 (tt0) REVERT: A 676 GLU cc_start: 0.7577 (OUTLIER) cc_final: 0.7082 (mt-10) REVERT: A 780 LYS cc_start: 0.7884 (mttt) cc_final: 0.7292 (mmtt) REVERT: B 119 ARG cc_start: 0.8123 (mtm180) cc_final: 0.6318 (mtp-110) REVERT: B 229 ARG cc_start: 0.7387 (mtm110) cc_final: 0.6768 (ptt90) REVERT: B 233 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7830 (pm20) REVERT: B 435 PHE cc_start: 0.7196 (p90) cc_final: 0.6946 (m-10) REVERT: B 729 ARG cc_start: 0.8124 (mpt180) cc_final: 0.7653 (mmt90) REVERT: B 852 ASP cc_start: 0.7644 (OUTLIER) cc_final: 0.7425 (m-30) outliers start: 20 outliers final: 12 residues processed: 173 average time/residue: 0.1251 time to fit residues: 31.2280 Evaluate side-chains 172 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 157 time to evaluate : 0.536 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 102 CYS Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 453 GLU Chi-restraints excluded: chain A residue 676 GLU Chi-restraints excluded: chain A residue 805 SER Chi-restraints excluded: chain A residue 840 ASP Chi-restraints excluded: chain A residue 882 LEU Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 102 CYS Chi-restraints excluded: chain B residue 233 GLU Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 805 SER Chi-restraints excluded: chain B residue 852 ASP Chi-restraints excluded: chain B residue 882 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 164 random chunks: chunk 141 optimal weight: 3.9990 chunk 72 optimal weight: 0.9980 chunk 125 optimal weight: 0.8980 chunk 108 optimal weight: 2.9990 chunk 19 optimal weight: 0.8980 chunk 160 optimal weight: 3.9990 chunk 29 optimal weight: 2.9990 chunk 32 optimal weight: 1.9990 chunk 139 optimal weight: 5.9990 chunk 126 optimal weight: 0.0980 chunk 73 optimal weight: 0.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN ** A 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 848 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3939 r_free = 0.3939 target = 0.167147 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3518 r_free = 0.3518 target = 0.127972 restraints weight = 14945.214| |-----------------------------------------------------------------------------| r_work (start): 0.3494 rms_B_bonded: 2.27 r_work: 0.3300 rms_B_bonded: 2.95 restraints_weight: 0.5000 r_work: 0.3144 rms_B_bonded: 4.63 restraints_weight: 0.2500 r_work (final): 0.3144 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7983 moved from start: 0.1841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 13618 Z= 0.138 Angle : 0.486 5.926 18380 Z= 0.249 Chirality : 0.042 0.138 2018 Planarity : 0.004 0.034 2360 Dihedral : 3.697 16.907 1824 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 4.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.75 % Favored : 97.25 % Rotamer: Outliers : 1.76 % Allowed : 9.08 % Favored : 89.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.04 (0.21), residues: 1638 helix: 1.46 (0.20), residues: 654 sheet: 0.20 (0.31), residues: 270 loop : 0.31 (0.24), residues: 714 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 414 TYR 0.013 0.001 TYR B 629 PHE 0.013 0.001 PHE A 218 TRP 0.009 0.001 TRP B 413 HIS 0.004 0.001 HIS A 625 Details of bonding type rmsd covalent geometry : bond 0.00337 (13610) covalent geometry : angle 0.48515 (18374) hydrogen bonds : bond 0.03704 ( 563) hydrogen bonds : angle 4.19526 ( 1593) metal coordination : bond 0.00742 ( 8) metal coordination : angle 2.04998 ( 6) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 165 time to evaluate : 0.483 Fit side-chains revert: symmetry clash REVERT: A 415 ASP cc_start: 0.6845 (m-30) cc_final: 0.6558 (m-30) REVERT: A 478 GLU cc_start: 0.7650 (OUTLIER) cc_final: 0.7112 (pt0) REVERT: A 485 ASP cc_start: 0.8314 (t0) cc_final: 0.8067 (t0) REVERT: A 676 GLU cc_start: 0.7575 (OUTLIER) cc_final: 0.7073 (mt-10) REVERT: A 780 LYS cc_start: 0.7872 (mttt) cc_final: 0.7302 (mmtt) REVERT: B 119 ARG cc_start: 0.8108 (mtm180) cc_final: 0.6329 (mtp-110) REVERT: B 229 ARG cc_start: 0.7325 (mtm110) cc_final: 0.6699 (ptt90) REVERT: B 233 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7787 (pm20) REVERT: B 475 ILE cc_start: 0.8911 (OUTLIER) cc_final: 0.8671 (mt) REVERT: B 729 ARG cc_start: 0.8066 (mpt180) cc_final: 0.7608 (mmt90) REVERT: B 852 ASP cc_start: 0.7619 (OUTLIER) cc_final: 0.7371 (m-30) outliers start: 26 outliers final: 16 residues processed: 183 average time/residue: 0.1207 time to fit residues: 31.9738 Evaluate side-chains 181 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 160 time to evaluate : 0.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain A residue 102 CYS Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 453 GLU Chi-restraints excluded: chain A residue 478 GLU Chi-restraints excluded: chain A residue 625 HIS Chi-restraints excluded: chain A residue 676 GLU Chi-restraints excluded: chain A residue 805 SER Chi-restraints excluded: chain A residue 840 ASP Chi-restraints excluded: chain A residue 882 LEU Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 102 CYS Chi-restraints excluded: chain B residue 233 GLU Chi-restraints excluded: chain B residue 266 ASP Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 805 SER Chi-restraints excluded: chain B residue 852 ASP Chi-restraints excluded: chain B residue 882 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 164 random chunks: chunk 116 optimal weight: 2.9990 chunk 126 optimal weight: 1.9990 chunk 33 optimal weight: 0.7980 chunk 49 optimal weight: 0.6980 chunk 130 optimal weight: 0.7980 chunk 42 optimal weight: 0.9990 chunk 115 optimal weight: 0.7980 chunk 2 optimal weight: 2.9990 chunk 0 optimal weight: 2.9990 chunk 134 optimal weight: 0.4980 chunk 107 optimal weight: 1.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN A 638 ASN A 787 GLN B 217 GLN B 848 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3942 r_free = 0.3942 target = 0.167545 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3498 r_free = 0.3498 target = 0.127127 restraints weight = 15032.875| |-----------------------------------------------------------------------------| r_work (start): 0.3458 rms_B_bonded: 2.56 r_work: 0.3257 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work: 0.3083 rms_B_bonded: 4.95 restraints_weight: 0.2500 r_work (final): 0.3083 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8019 moved from start: 0.1971 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 13618 Z= 0.131 Angle : 0.487 5.919 18380 Z= 0.248 Chirality : 0.042 0.138 2018 Planarity : 0.003 0.033 2360 Dihedral : 3.673 16.705 1824 Min Nonbonded Distance : 2.543 Molprobity Statistics. All-atom Clashscore : 4.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 1.90 % Allowed : 9.21 % Favored : 88.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.10 (0.21), residues: 1638 helix: 1.51 (0.20), residues: 652 sheet: 0.21 (0.31), residues: 270 loop : 0.35 (0.24), residues: 716 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 414 TYR 0.013 0.001 TYR B 629 PHE 0.012 0.001 PHE A 218 TRP 0.009 0.001 TRP B 413 HIS 0.004 0.001 HIS A 625 Details of bonding type rmsd covalent geometry : bond 0.00320 (13610) covalent geometry : angle 0.48522 (18374) hydrogen bonds : bond 0.03604 ( 563) hydrogen bonds : angle 4.16674 ( 1593) metal coordination : bond 0.00725 ( 8) metal coordination : angle 2.10201 ( 6) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 166 time to evaluate : 0.571 Fit side-chains REVERT: A 196 LYS cc_start: 0.8468 (ttmm) cc_final: 0.8051 (ttmm) REVERT: A 225 GLU cc_start: 0.6600 (tm-30) cc_final: 0.5234 (tm-30) REVERT: A 229 ARG cc_start: 0.8288 (ttp-170) cc_final: 0.7318 (ptt90) REVERT: A 288 GLN cc_start: 0.7709 (mm-40) cc_final: 0.7241 (pm20) REVERT: A 415 ASP cc_start: 0.6862 (m-30) cc_final: 0.6570 (m-30) REVERT: A 478 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7149 (pt0) REVERT: A 485 ASP cc_start: 0.8324 (t0) cc_final: 0.8069 (t0) REVERT: A 676 GLU cc_start: 0.7582 (OUTLIER) cc_final: 0.7098 (mt-10) REVERT: A 780 LYS cc_start: 0.7854 (mttt) cc_final: 0.7254 (mmtt) REVERT: B 119 ARG cc_start: 0.8057 (mtm180) cc_final: 0.6281 (mtp-110) REVERT: B 217 GLN cc_start: 0.7128 (OUTLIER) cc_final: 0.6888 (tp-100) REVERT: B 229 ARG cc_start: 0.7282 (mtm110) cc_final: 0.6655 (ptt90) REVERT: B 233 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7847 (pm20) REVERT: B 272 ARG cc_start: 0.8117 (ptm160) cc_final: 0.7827 (mtp180) REVERT: B 314 MET cc_start: 0.8701 (mtm) cc_final: 0.8375 (mtm) REVERT: B 382 TYR cc_start: 0.7804 (m-10) cc_final: 0.7493 (m-80) REVERT: B 475 ILE cc_start: 0.8903 (OUTLIER) cc_final: 0.8659 (mt) REVERT: B 729 ARG cc_start: 0.8157 (mpt180) cc_final: 0.7691 (mmt90) REVERT: B 852 ASP cc_start: 0.7599 (OUTLIER) cc_final: 0.7352 (m-30) outliers start: 28 outliers final: 19 residues processed: 186 average time/residue: 0.1252 time to fit residues: 33.6514 Evaluate side-chains 187 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 162 time to evaluate : 0.528 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain A residue 102 CYS Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 453 GLU Chi-restraints excluded: chain A residue 478 GLU Chi-restraints excluded: chain A residue 650 THR Chi-restraints excluded: chain A residue 676 GLU Chi-restraints excluded: chain A residue 805 SER Chi-restraints excluded: chain A residue 840 ASP Chi-restraints excluded: chain A residue 882 LEU Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain B residue 102 CYS Chi-restraints excluded: chain B residue 217 GLN Chi-restraints excluded: chain B residue 233 GLU Chi-restraints excluded: chain B residue 266 ASP Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 805 SER Chi-restraints excluded: chain B residue 852 ASP Chi-restraints excluded: chain B residue 877 ILE Chi-restraints excluded: chain B residue 882 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 164 random chunks: chunk 16 optimal weight: 9.9990 chunk 118 optimal weight: 0.6980 chunk 154 optimal weight: 0.9980 chunk 47 optimal weight: 2.9990 chunk 3 optimal weight: 3.9990 chunk 147 optimal weight: 1.9990 chunk 11 optimal weight: 5.9990 chunk 59 optimal weight: 0.9990 chunk 9 optimal weight: 2.9990 chunk 161 optimal weight: 2.9990 chunk 145 optimal weight: 0.9980 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 787 GLN B 848 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3913 r_free = 0.3913 target = 0.165121 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3450 r_free = 0.3450 target = 0.123847 restraints weight = 15031.061| |-----------------------------------------------------------------------------| r_work (start): 0.3393 rms_B_bonded: 2.60 r_work: 0.3212 rms_B_bonded: 3.08 restraints_weight: 0.5000 r_work: 0.3056 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.3056 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8037 moved from start: 0.2025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 13618 Z= 0.180 Angle : 0.519 5.936 18380 Z= 0.265 Chirality : 0.043 0.140 2018 Planarity : 0.004 0.033 2360 Dihedral : 3.779 17.489 1824 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 4.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.99 % Favored : 97.01 % Rotamer: Outliers : 1.96 % Allowed : 9.49 % Favored : 88.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.94 (0.21), residues: 1638 helix: 1.38 (0.20), residues: 652 sheet: 0.10 (0.30), residues: 270 loop : 0.29 (0.24), residues: 716 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 414 TYR 0.015 0.001 TYR B 629 PHE 0.014 0.001 PHE A 218 TRP 0.008 0.001 TRP B 413 HIS 0.005 0.001 HIS A 625 Details of bonding type rmsd covalent geometry : bond 0.00445 (13610) covalent geometry : angle 0.51791 (18374) hydrogen bonds : bond 0.03924 ( 563) hydrogen bonds : angle 4.22708 ( 1593) metal coordination : bond 0.00555 ( 8) metal coordination : angle 2.01699 ( 6) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 165 time to evaluate : 0.484 Fit side-chains REVERT: A 229 ARG cc_start: 0.8339 (ttp-170) cc_final: 0.7434 (ptt90) REVERT: A 415 ASP cc_start: 0.6911 (m-30) cc_final: 0.6616 (m-30) REVERT: A 478 GLU cc_start: 0.7735 (OUTLIER) cc_final: 0.7197 (pt0) REVERT: A 485 ASP cc_start: 0.8361 (t0) cc_final: 0.8114 (t0) REVERT: A 676 GLU cc_start: 0.7613 (OUTLIER) cc_final: 0.7114 (mt-10) REVERT: A 780 LYS cc_start: 0.7950 (mttt) cc_final: 0.7362 (mmtt) REVERT: A 786 GLU cc_start: 0.7832 (mm-30) cc_final: 0.7585 (mm-30) REVERT: B 119 ARG cc_start: 0.8117 (mtm180) cc_final: 0.6328 (mtp-110) REVERT: B 229 ARG cc_start: 0.7448 (mtm110) cc_final: 0.6792 (ptt90) REVERT: B 233 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7721 (pm20) REVERT: B 272 ARG cc_start: 0.8059 (ptm160) cc_final: 0.7727 (mtp180) REVERT: B 314 MET cc_start: 0.8719 (mtm) cc_final: 0.8425 (mtm) REVERT: B 382 TYR cc_start: 0.7853 (m-10) cc_final: 0.7553 (m-80) REVERT: B 475 ILE cc_start: 0.8913 (OUTLIER) cc_final: 0.8632 (mt) REVERT: B 729 ARG cc_start: 0.8137 (mpt180) cc_final: 0.7668 (mmt90) REVERT: B 798 ARG cc_start: 0.7668 (mtp-110) cc_final: 0.7468 (ttm-80) REVERT: B 852 ASP cc_start: 0.7710 (OUTLIER) cc_final: 0.7459 (m-30) outliers start: 29 outliers final: 22 residues processed: 187 average time/residue: 0.1197 time to fit residues: 32.2370 Evaluate side-chains 188 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 161 time to evaluate : 0.522 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain A residue 102 CYS Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 246 LEU Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 453 GLU Chi-restraints excluded: chain A residue 478 GLU Chi-restraints excluded: chain A residue 625 HIS Chi-restraints excluded: chain A residue 650 THR Chi-restraints excluded: chain A residue 676 GLU Chi-restraints excluded: chain A residue 805 SER Chi-restraints excluded: chain A residue 882 LEU Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain B residue 102 CYS Chi-restraints excluded: chain B residue 233 GLU Chi-restraints excluded: chain B residue 266 ASP Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 431 MET Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 805 SER Chi-restraints excluded: chain B residue 852 ASP Chi-restraints excluded: chain B residue 877 ILE Chi-restraints excluded: chain B residue 882 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 164 random chunks: chunk 6 optimal weight: 0.9990 chunk 61 optimal weight: 0.8980 chunk 44 optimal weight: 0.7980 chunk 14 optimal weight: 1.9990 chunk 147 optimal weight: 0.6980 chunk 119 optimal weight: 2.9990 chunk 111 optimal weight: 0.3980 chunk 78 optimal weight: 2.9990 chunk 4 optimal weight: 0.5980 chunk 1 optimal weight: 0.9980 chunk 133 optimal weight: 2.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN A 787 GLN B 848 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3939 r_free = 0.3939 target = 0.167150 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3514 r_free = 0.3514 target = 0.127767 restraints weight = 14985.714| |-----------------------------------------------------------------------------| r_work (start): 0.3504 rms_B_bonded: 2.40 r_work: 0.3276 rms_B_bonded: 3.21 restraints_weight: 0.5000 r_work (final): 0.3276 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7897 moved from start: 0.2072 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 13618 Z= 0.127 Angle : 0.485 6.015 18380 Z= 0.248 Chirality : 0.042 0.149 2018 Planarity : 0.003 0.033 2360 Dihedral : 3.684 16.712 1824 Min Nonbonded Distance : 2.546 Molprobity Statistics. All-atom Clashscore : 4.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 1.96 % Allowed : 9.69 % Favored : 88.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.08 (0.21), residues: 1638 helix: 1.52 (0.20), residues: 652 sheet: 0.12 (0.31), residues: 270 loop : 0.35 (0.24), residues: 716 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 414 TYR 0.014 0.001 TYR B 824 PHE 0.011 0.001 PHE A 218 TRP 0.009 0.001 TRP B 413 HIS 0.004 0.001 HIS A 625 Details of bonding type rmsd covalent geometry : bond 0.00308 (13610) covalent geometry : angle 0.48418 (18374) hydrogen bonds : bond 0.03550 ( 563) hydrogen bonds : angle 4.14875 ( 1593) metal coordination : bond 0.00767 ( 8) metal coordination : angle 1.94419 ( 6) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 166 time to evaluate : 0.536 Fit side-chains REVERT: A 229 ARG cc_start: 0.8209 (ttp-170) cc_final: 0.7367 (ptt90) REVERT: A 288 GLN cc_start: 0.7562 (tp-100) cc_final: 0.7329 (mm-40) REVERT: A 415 ASP cc_start: 0.6782 (m-30) cc_final: 0.6506 (m-30) REVERT: A 478 GLU cc_start: 0.7679 (OUTLIER) cc_final: 0.7123 (pt0) REVERT: A 485 ASP cc_start: 0.8105 (t0) cc_final: 0.7883 (t0) REVERT: A 676 GLU cc_start: 0.7516 (OUTLIER) cc_final: 0.7040 (mt-10) REVERT: A 780 LYS cc_start: 0.7855 (mttt) cc_final: 0.7289 (mmtt) REVERT: B 119 ARG cc_start: 0.8196 (mtm180) cc_final: 0.6453 (mtp-110) REVERT: B 229 ARG cc_start: 0.7098 (mtm110) cc_final: 0.6428 (ptt90) REVERT: B 233 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7675 (pm20) REVERT: B 272 ARG cc_start: 0.8034 (ptm160) cc_final: 0.7680 (mtp180) REVERT: B 314 MET cc_start: 0.8603 (mtm) cc_final: 0.8317 (mtm) REVERT: B 382 TYR cc_start: 0.7908 (m-10) cc_final: 0.7609 (m-80) REVERT: B 475 ILE cc_start: 0.8862 (OUTLIER) cc_final: 0.8640 (mt) REVERT: B 729 ARG cc_start: 0.8020 (mpt180) cc_final: 0.7575 (mmt90) REVERT: B 852 ASP cc_start: 0.7440 (OUTLIER) cc_final: 0.7190 (m-30) outliers start: 29 outliers final: 20 residues processed: 188 average time/residue: 0.1147 time to fit residues: 31.7432 Evaluate side-chains 186 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 161 time to evaluate : 0.421 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain A residue 102 CYS Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 453 GLU Chi-restraints excluded: chain A residue 478 GLU Chi-restraints excluded: chain A residue 625 HIS Chi-restraints excluded: chain A residue 650 THR Chi-restraints excluded: chain A residue 676 GLU Chi-restraints excluded: chain A residue 805 SER Chi-restraints excluded: chain A residue 882 LEU Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain B residue 102 CYS Chi-restraints excluded: chain B residue 233 GLU Chi-restraints excluded: chain B residue 266 ASP Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 805 SER Chi-restraints excluded: chain B residue 852 ASP Chi-restraints excluded: chain B residue 877 ILE Chi-restraints excluded: chain B residue 882 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 164 random chunks: chunk 20 optimal weight: 1.9990 chunk 138 optimal weight: 0.7980 chunk 148 optimal weight: 0.8980 chunk 95 optimal weight: 0.8980 chunk 117 optimal weight: 2.9990 chunk 115 optimal weight: 0.5980 chunk 137 optimal weight: 1.9990 chunk 38 optimal weight: 1.9990 chunk 147 optimal weight: 0.9980 chunk 30 optimal weight: 2.9990 chunk 64 optimal weight: 0.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 787 GLN B 848 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3920 r_free = 0.3920 target = 0.165849 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3472 r_free = 0.3472 target = 0.124380 restraints weight = 15101.248| |-----------------------------------------------------------------------------| r_work (start): 0.3462 rms_B_bonded: 2.44 r_work: 0.3256 rms_B_bonded: 3.31 restraints_weight: 0.5000 r_work (final): 0.3256 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7932 moved from start: 0.2106 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 13618 Z= 0.146 Angle : 0.504 6.048 18380 Z= 0.256 Chirality : 0.042 0.141 2018 Planarity : 0.004 0.033 2360 Dihedral : 3.698 16.945 1824 Min Nonbonded Distance : 2.528 Molprobity Statistics. All-atom Clashscore : 4.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 1.76 % Allowed : 9.96 % Favored : 88.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.03 (0.21), residues: 1638 helix: 1.49 (0.20), residues: 652 sheet: 0.08 (0.30), residues: 270 loop : 0.32 (0.24), residues: 716 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 414 TYR 0.014 0.001 TYR B 629 PHE 0.011 0.001 PHE A 218 TRP 0.009 0.001 TRP B 413 HIS 0.005 0.001 HIS A 625 Details of bonding type rmsd covalent geometry : bond 0.00357 (13610) covalent geometry : angle 0.50330 (18374) hydrogen bonds : bond 0.03656 ( 563) hydrogen bonds : angle 4.18211 ( 1593) metal coordination : bond 0.00670 ( 8) metal coordination : angle 1.90882 ( 6) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3276 Ramachandran restraints generated. 1638 Oldfield, 0 Emsley, 1638 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 169 time to evaluate : 0.358 Fit side-chains REVERT: A 288 GLN cc_start: 0.7418 (tp-100) cc_final: 0.7168 (mm-40) REVERT: A 415 ASP cc_start: 0.6805 (m-30) cc_final: 0.6526 (m-30) REVERT: A 478 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.7140 (pt0) REVERT: A 485 ASP cc_start: 0.8160 (t0) cc_final: 0.7946 (t0) REVERT: A 676 GLU cc_start: 0.7515 (OUTLIER) cc_final: 0.7030 (mt-10) REVERT: A 780 LYS cc_start: 0.7839 (mttt) cc_final: 0.7370 (mmtt) REVERT: A 852 ASP cc_start: 0.7803 (t0) cc_final: 0.7425 (m-30) REVERT: B 119 ARG cc_start: 0.8213 (mtm180) cc_final: 0.6483 (mtp-110) REVERT: B 217 GLN cc_start: 0.7033 (tp-100) cc_final: 0.6786 (tp40) REVERT: B 229 ARG cc_start: 0.7166 (mtm110) cc_final: 0.6512 (ptt90) REVERT: B 233 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7673 (pm20) REVERT: B 272 ARG cc_start: 0.7985 (ptm160) cc_final: 0.7617 (mtp180) REVERT: B 475 ILE cc_start: 0.8869 (OUTLIER) cc_final: 0.8621 (mt) REVERT: B 729 ARG cc_start: 0.8021 (mpt180) cc_final: 0.7602 (mmt90) REVERT: B 777 LEU cc_start: 0.8960 (tt) cc_final: 0.8716 (tp) REVERT: B 852 ASP cc_start: 0.7518 (OUTLIER) cc_final: 0.7267 (m-30) outliers start: 26 outliers final: 20 residues processed: 189 average time/residue: 0.1144 time to fit residues: 31.3512 Evaluate side-chains 188 residues out of total 1476 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 163 time to evaluate : 0.500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain A residue 102 CYS Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 343 THR Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 453 GLU Chi-restraints excluded: chain A residue 478 GLU Chi-restraints excluded: chain A residue 625 HIS Chi-restraints excluded: chain A residue 650 THR Chi-restraints excluded: chain A residue 676 GLU Chi-restraints excluded: chain A residue 805 SER Chi-restraints excluded: chain A residue 882 LEU Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain B residue 102 CYS Chi-restraints excluded: chain B residue 233 GLU Chi-restraints excluded: chain B residue 266 ASP Chi-restraints excluded: chain B residue 397 LEU Chi-restraints excluded: chain B residue 475 ILE Chi-restraints excluded: chain B residue 612 ILE Chi-restraints excluded: chain B residue 805 SER Chi-restraints excluded: chain B residue 852 ASP Chi-restraints excluded: chain B residue 877 ILE Chi-restraints excluded: chain B residue 882 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 164 random chunks: chunk 132 optimal weight: 0.9990 chunk 113 optimal weight: 3.9990 chunk 136 optimal weight: 0.6980 chunk 75 optimal weight: 4.9990 chunk 121 optimal weight: 2.9990 chunk 8 optimal weight: 0.4980 chunk 142 optimal weight: 0.9990 chunk 3 optimal weight: 1.9990 chunk 123 optimal weight: 1.9990 chunk 160 optimal weight: 2.9990 chunk 19 optimal weight: 0.6980 overall best weight: 0.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN A 787 GLN B 848 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3924 r_free = 0.3924 target = 0.166107 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3462 r_free = 0.3462 target = 0.124812 restraints weight = 15145.384| |-----------------------------------------------------------------------------| r_work (start): 0.3473 rms_B_bonded: 2.60 r_work: 0.3285 rms_B_bonded: 3.11 restraints_weight: 0.5000 r_work: 0.3125 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.3125 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8039 moved from start: 0.2155 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 13618 Z= 0.138 Angle : 0.498 7.426 18380 Z= 0.253 Chirality : 0.042 0.139 2018 Planarity : 0.004 0.034 2360 Dihedral : 3.693 16.818 1824 Min Nonbonded Distance : 2.531 Molprobity Statistics. All-atom Clashscore : 5.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.81 % Favored : 97.19 % Rotamer: Outliers : 1.90 % Allowed : 10.03 % Favored : 88.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.06 (0.21), residues: 1638 helix: 1.51 (0.20), residues: 652 sheet: 0.09 (0.31), residues: 270 loop : 0.34 (0.24), residues: 716 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 414 TYR 0.018 0.001 TYR B 824 PHE 0.010 0.001 PHE A 218 TRP 0.009 0.001 TRP B 413 HIS 0.004 0.001 HIS A 625 Details of bonding type rmsd covalent geometry : bond 0.00337 (13610) covalent geometry : angle 0.49718 (18374) hydrogen bonds : bond 0.03601 ( 563) hydrogen bonds : angle 4.17025 ( 1593) metal coordination : bond 0.00712 ( 8) metal coordination : angle 1.91920 ( 6) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3332.97 seconds wall clock time: 57 minutes 45.07 seconds (3465.07 seconds total)