Starting phenix.real_space_refine on Fri Jul 3 08:14:43 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/7b1b_11982/07_2026/7b1b_11982.cif Found real_map, /net/cci-nas-00/data/ceres_data/7b1b_11982/07_2026/7b1b_11982.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.23 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7b1b_11982/07_2026/7b1b_11982.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7b1b_11982/07_2026/7b1b_11982.map" model { file = "/net/cci-nas-00/data/ceres_data/7b1b_11982/07_2026/7b1b_11982.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7b1b_11982/07_2026/7b1b_11982.cif" restraint_files = "/net/cci-nas-00/data/ceres_data/7b1b_11982/07_2026/7b1b_11982.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/7b1b_11982/07_2026/7b1b_11982.cif" } resolution = 4.23 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= 0.011 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 69 5.16 5 C 8162 2.51 5 N 2141 2.21 5 O 2498 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 9 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 12870 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 5484 Number of conformers: 1 Conformer: "" Number of residues, atoms: 754, 5484 Classifications: {'peptide': 754} Incomplete info: {'truncation_to_alanine': 154} Link IDs: {'PTRANS': 33, 'TRANS': 720} Unresolved non-hydrogen bonds: 564 Unresolved non-hydrogen angles: 691 Unresolved non-hydrogen dihedrals: 457 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'ARG:plan': 17, 'GLU:plan': 17, 'ASP:plan': 21, 'HIS:plan': 6, 'PHE:plan': 4, 'ASN:plan1': 13, 'GLN:plan1': 15} Unresolved non-hydrogen planarities: 369 Chain: "D" Number of atoms: 747 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 747 Classifications: {'peptide': 99} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 5, 'TRANS': 93} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 56 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 1, 'ASN:plan1': 2, 'GLN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 30 Chain: "P" Number of atoms: 680 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 680 Classifications: {'peptide': 92} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 5, 'TRANS': 86} Unresolved non-hydrogen bonds: 66 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 1, 'GLN:plan1': 2, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 31 Chain: "B" Number of atoms: 5666 Number of conformers: 1 Conformer: "" Number of residues, atoms: 752, 5666 Classifications: {'peptide': 752} Incomplete info: {'truncation_to_alanine': 97} Link IDs: {'PTRANS': 33, 'TRANS': 718} Unresolved non-hydrogen bonds: 356 Unresolved non-hydrogen angles: 440 Unresolved non-hydrogen dihedrals: 280 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'ARG:plan': 12, 'GLU:plan': 10, 'ASN:plan1': 12, 'ASP:plan': 16, 'HIS:plan': 4, 'GLN:plan1': 13} Unresolved non-hydrogen planarities: 256 Chain: "C" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen chiralities: 3 Chain: "E" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen chiralities: 3 Chain: "G" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen chiralities: 3 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen chiralities: 3 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen chiralities: 3 Chain: "A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen chiralities: 3 Time building chain proxies: 3.07, per 1000 atoms: 0.24 Number of scatterers: 12870 At special positions: 0 Unit cell: (101.26, 133.63, 164.34, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 69 16.00 O 2498 8.00 N 2141 7.00 C 8162 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=26, symmetry=0 Simple disulfide: pdb=" SG CYS A 35 " - pdb=" SG CYS A 46 " distance=2.02 Simple disulfide: pdb=" SG CYS A 44 " - pdb=" SG CYS A 57 " distance=2.04 Simple disulfide: pdb=" SG CYS A 78 " - pdb=" SG CYS A 104 " distance=2.03 Simple disulfide: pdb=" SG CYS A 559 " - pdb=" SG CYS A 587 " distance=2.03 Simple disulfide: pdb=" SG CYS A 561 " - pdb=" SG CYS A 608 " distance=2.03 Simple disulfide: pdb=" SG CYS A 616 " - pdb=" SG CYS A 622 " distance=2.03 Simple disulfide: pdb=" SG CYS A 620 " - pdb=" SG CYS A 635 " distance=2.03 Simple disulfide: pdb=" SG CYS A 741 " - pdb=" SG CYS A 767 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 783 " distance=2.03 Simple disulfide: pdb=" SG CYS D 10 " - pdb=" SG CYS D 65 " distance=2.03 Simple disulfide: pdb=" SG CYS D 47 " - pdb=" SG CYS D 95 " distance=2.03 Simple disulfide: pdb=" SG CYS D 56 " - pdb=" SG CYS D 97 " distance=2.03 Simple disulfide: pdb=" SG CYS D 59 " - pdb=" SG CYS P 59 " distance=2.03 Simple disulfide: pdb=" SG CYS D 94 " - pdb=" SG CYS P 94 " distance=2.03 Simple disulfide: pdb=" SG CYS P 10 " - pdb=" SG CYS P 65 " distance=2.03 Simple disulfide: pdb=" SG CYS P 47 " - pdb=" SG CYS P 95 " distance=2.02 Simple disulfide: pdb=" SG CYS P 56 " - pdb=" SG CYS P 97 " distance=2.02 Simple disulfide: pdb=" SG CYS B 35 " - pdb=" SG CYS B 46 " distance=2.03 Simple disulfide: pdb=" SG CYS B 44 " - pdb=" SG CYS B 57 " distance=2.03 Simple disulfide: pdb=" SG CYS B 78 " - pdb=" SG CYS B 104 " distance=2.04 Simple disulfide: pdb=" SG CYS B 559 " - pdb=" SG CYS B 587 " distance=2.03 Simple disulfide: pdb=" SG CYS B 561 " - pdb=" SG CYS B 608 " distance=2.03 Simple disulfide: pdb=" SG CYS B 616 " - pdb=" SG CYS B 622 " distance=2.03 Simple disulfide: pdb=" SG CYS B 620 " - pdb=" SG CYS B 635 " distance=2.03 Simple disulfide: pdb=" SG CYS B 741 " - pdb=" SG CYS B 767 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 783 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG C 1 " - " NAG C 2 " " NAG C 2 " - " BMA C 3 " " NAG E 1 " - " NAG E 2 " " NAG E 2 " - " BMA E 3 " " NAG G 1 " - " NAG G 2 " " NAG G 2 " - " BMA G 3 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG I 2 " - " BMA I 3 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG K 2 " - " BMA K 3 " NAG-ASN " NAG A 801 " - " ASN A 481 " " NAG A 802 " - " ASN A 521 " " NAG A 803 " - " ASN A 687 " " NAG C 1 " - " ASN A 634 " " NAG E 1 " - " ASN A 151 " " NAG G 1 " - " ASN A 194 " " NAG H 1 " - " ASN B 194 " " NAG I 1 " - " ASN B 151 " " NAG J 1 " - " ASN B 481 " " NAG K 1 " - " ASN B 521 " Time building additional restraints: 1.20 Conformation dependent library (CDL) restraints added in 637.3 milliseconds 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3288 Finding SS restraints... Secondary structure from input PDB file: 31 helices and 21 sheets defined 11.3% alpha, 10.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.33 Creating SS restraints... Processing helix chain 'A' and resid 111 through 116 Processing helix chain 'A' and resid 139 through 143 removed outlier: 3.593A pdb=" N TYR A 142 " --> pdb=" O ASN A 139 " (cutoff:3.500A) Processing helix chain 'A' and resid 163 through 168 removed outlier: 3.528A pdb=" N SER A 167 " --> pdb=" O ARG A 163 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N GLY A 168 " --> pdb=" O ASP A 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 163 through 168' Processing helix chain 'A' and resid 188 through 192 removed outlier: 3.817A pdb=" N ALA A 191 " --> pdb=" O THR A 188 " (cutoff:3.500A) Processing helix chain 'A' and resid 233 through 237 Processing helix chain 'A' and resid 378 through 384 removed outlier: 3.763A pdb=" N LEU A 382 " --> pdb=" O PRO A 378 " (cutoff:3.500A) Processing helix chain 'A' and resid 449 through 454 removed outlier: 3.591A pdb=" N PHE A 453 " --> pdb=" O HIS A 449 " (cutoff:3.500A) Processing helix chain 'A' and resid 490 through 495 Processing helix chain 'A' and resid 563 through 571 Processing helix chain 'A' and resid 602 through 606 Processing helix chain 'A' and resid 672 through 676 removed outlier: 3.714A pdb=" N LYS A 676 " --> pdb=" O ASN A 673 " (cutoff:3.500A) Processing helix chain 'A' and resid 717 through 723 removed outlier: 4.195A pdb=" N ALA A 721 " --> pdb=" O ASP A 717 " (cutoff:3.500A) Processing helix chain 'A' and resid 742 through 755 Processing helix chain 'A' and resid 756 through 759 Processing helix chain 'A' and resid 761 through 765 Processing helix chain 'D' and resid 25 through 29 removed outlier: 4.070A pdb=" N MET D 29 " --> pdb=" O ASN D 26 " (cutoff:3.500A) Processing helix chain 'P' and resid 28 through 32 Processing helix chain 'B' and resid 84 through 88 Processing helix chain 'B' and resid 111 through 116 removed outlier: 3.524A pdb=" N SER B 115 " --> pdb=" O PRO B 111 " (cutoff:3.500A) Processing helix chain 'B' and resid 257 through 263 removed outlier: 4.141A pdb=" N PHE B 261 " --> pdb=" O ASP B 257 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N SER B 263 " --> pdb=" O ASN B 259 " (cutoff:3.500A) Processing helix chain 'B' and resid 381 through 385 Processing helix chain 'B' and resid 402 through 407 removed outlier: 3.508A pdb=" N ALA B 405 " --> pdb=" O SER B 402 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N THR B 407 " --> pdb=" O LYS B 404 " (cutoff:3.500A) Processing helix chain 'B' and resid 466 through 470 removed outlier: 3.593A pdb=" N VAL B 470 " --> pdb=" O PRO B 467 " (cutoff:3.500A) Processing helix chain 'B' and resid 488 through 493 removed outlier: 3.706A pdb=" N TRP B 491 " --> pdb=" O PHE B 488 " (cutoff:3.500A) Processing helix chain 'B' and resid 514 through 516 No H-bonds generated for 'chain 'B' and resid 514 through 516' Processing helix chain 'B' and resid 563 through 571 Processing helix chain 'B' and resid 602 through 606 Processing helix chain 'B' and resid 716 through 723 removed outlier: 3.978A pdb=" N LEU B 720 " --> pdb=" O ASP B 716 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA B 721 " --> pdb=" O ASP B 717 " (cutoff:3.500A) Processing helix chain 'B' and resid 746 through 755 removed outlier: 4.263A pdb=" N ILE B 750 " --> pdb=" O SER B 746 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASN B 755 " --> pdb=" O PHE B 751 " (cutoff:3.500A) Processing helix chain 'B' and resid 773 through 777 Processing helix chain 'B' and resid 778 through 783 Processing sheet with id=AA1, first strand: chain 'A' and resid 45 through 48 removed outlier: 3.627A pdb=" N TYR A 56 " --> pdb=" O SER A 45 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 64 through 68 removed outlier: 6.338A pdb=" N VAL A 74 " --> pdb=" O THR A 100 " (cutoff:3.500A) removed outlier: 7.559A pdb=" N VAL A 102 " --> pdb=" O VAL A 74 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N PHE A 76 " --> pdb=" O VAL A 102 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL A 201 " --> pdb=" O ILE A 177 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASN A 247 " --> pdb=" O LEU A 222 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N THR A 297 " --> pdb=" O ILE A 272 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN A 320 " --> pdb=" O LEU A 294 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 136 through 137 removed outlier: 7.337A pdb=" N ILE A 136 " --> pdb=" O VAL A 159 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 367 through 368 removed outlier: 6.723A pdb=" N LEU A 367 " --> pdb=" O TYR A 392 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N LEU A 391 " --> pdb=" O HIS A 416 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N LEU A 415 " --> pdb=" O TYR A 440 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N ILE A 439 " --> pdb=" O HIS A 478 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N LEU A 477 " --> pdb=" O ASP A 502 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 526 through 527 removed outlier: 6.216A pdb=" N LEU A 526 " --> pdb=" O ASN A 553 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'A' and resid 548 through 549 removed outlier: 6.741A pdb=" N ILE A 548 " --> pdb=" O GLN A 579 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'A' and resid 620 through 625 removed outlier: 3.573A pdb=" N GLU A 660 " --> pdb=" O VAL A 631 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 682 through 683 Processing sheet with id=AA9, first strand: chain 'D' and resid 13 through 17 Processing sheet with id=AB1, first strand: chain 'D' and resid 65 through 68 Processing sheet with id=AB2, first strand: chain 'D' and resid 87 through 89 removed outlier: 6.621A pdb=" N GLU D 87 " --> pdb=" O LEU D 74 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'P' and resid 12 through 15 Processing sheet with id=AB4, first strand: chain 'P' and resid 66 through 70 removed outlier: 5.796A pdb=" N LYS P 66 " --> pdb=" O CYS P 95 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N CYS P 95 " --> pdb=" O LYS P 66 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N LEU P 68 " --> pdb=" O SER P 93 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 52 through 53 Processing sheet with id=AB6, first strand: chain 'B' and resid 64 through 66 Processing sheet with id=AB7, first strand: chain 'B' and resid 151 through 154 removed outlier: 6.389A pdb=" N LEU B 175 " --> pdb=" O GLY B 199 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 245 through 248 removed outlier: 6.423A pdb=" N VAL B 319 " --> pdb=" O ASN B 344 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU B 367 " --> pdb=" O THR B 390 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR B 392 " --> pdb=" O LEU B 367 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 438 through 439 removed outlier: 3.730A pdb=" N HIS B 478 " --> pdb=" O ILE B 439 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASP B 502 " --> pdb=" O LEU B 477 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 510 through 512 removed outlier: 6.880A pdb=" N LEU B 511 " --> pdb=" O LEU B 535 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'B' and resid 631 through 634 Processing sheet with id=AC3, first strand: chain 'B' and resid 682 through 683 160 hydrogen bonds defined for protein. 375 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: 2.52 Time building geometry restraints manager: 1.58 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 4256 1.34 - 1.47: 2868 1.47 - 1.59: 5889 1.59 - 1.71: 0 1.71 - 1.83: 86 Bond restraints: 13099 Sorted by residual: bond pdb=" C1 NAG G 1 " pdb=" O5 NAG G 1 " ideal model delta sigma weight residual 1.406 1.469 -0.063 2.00e-02 2.50e+03 1.00e+01 bond pdb=" C SER B 332 " pdb=" N LEU B 333 " ideal model delta sigma weight residual 1.332 1.307 0.025 1.40e-02 5.10e+03 3.20e+00 bond pdb=" C1 NAG J 2 " pdb=" O5 NAG J 2 " ideal model delta sigma weight residual 1.406 1.441 -0.035 2.00e-02 2.50e+03 3.02e+00 bond pdb=" C1 NAG G 2 " pdb=" O5 NAG G 2 " ideal model delta sigma weight residual 1.406 1.440 -0.034 2.00e-02 2.50e+03 2.92e+00 bond pdb=" CA TYR A 79 " pdb=" C TYR A 79 " ideal model delta sigma weight residual 1.522 1.492 0.029 1.72e-02 3.38e+03 2.89e+00 ... (remaining 13094 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.93: 17791 3.93 - 7.86: 91 7.86 - 11.79: 4 11.79 - 15.72: 0 15.72 - 19.65: 1 Bond angle restraints: 17887 Sorted by residual: angle pdb=" O LEU B 446 " pdb=" C LEU B 446 " pdb=" N ALA B 447 " ideal model delta sigma weight residual 122.75 103.10 19.65 1.16e+00 7.43e-01 2.87e+02 angle pdb=" C GLN B 442 " pdb=" CA GLN B 442 " pdb=" CB GLN B 442 " ideal model delta sigma weight residual 115.89 108.61 7.28 1.32e+00 5.74e-01 3.04e+01 angle pdb=" N VAL B 74 " pdb=" CA VAL B 74 " pdb=" C VAL B 74 " ideal model delta sigma weight residual 112.43 108.16 4.27 9.20e-01 1.18e+00 2.15e+01 angle pdb=" N VAL P 75 " pdb=" CA VAL P 75 " pdb=" C VAL P 75 " ideal model delta sigma weight residual 113.20 109.05 4.15 9.60e-01 1.09e+00 1.87e+01 angle pdb=" N GLU A 308 " pdb=" CA GLU A 308 " pdb=" CB GLU A 308 " ideal model delta sigma weight residual 113.65 108.63 5.02 1.47e+00 4.63e-01 1.17e+01 ... (remaining 17882 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.68: 6938 17.68 - 35.35: 758 35.35 - 53.03: 140 53.03 - 70.70: 13 70.70 - 88.38: 3 Dihedral angle restraints: 7852 sinusoidal: 2831 harmonic: 5021 Sorted by residual: dihedral pdb=" CB CYS B 35 " pdb=" SG CYS B 35 " pdb=" SG CYS B 46 " pdb=" CB CYS B 46 " ideal model delta sinusoidal sigma weight residual 93.00 13.14 79.86 1 1.00e+01 1.00e-02 7.91e+01 dihedral pdb=" CB CYS B 616 " pdb=" SG CYS B 616 " pdb=" SG CYS B 622 " pdb=" CB CYS B 622 " ideal model delta sinusoidal sigma weight residual -86.00 -14.35 -71.65 1 1.00e+01 1.00e-02 6.58e+01 dihedral pdb=" CB CYS B 561 " pdb=" SG CYS B 561 " pdb=" SG CYS B 608 " pdb=" CB CYS B 608 " ideal model delta sinusoidal sigma weight residual 93.00 146.73 -53.73 1 1.00e+01 1.00e-02 3.92e+01 ... (remaining 7849 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.062: 1895 0.062 - 0.124: 304 0.124 - 0.186: 20 0.186 - 0.248: 1 0.248 - 0.310: 6 Chirality restraints: 2226 Sorted by residual: chirality pdb=" C1 NAG I 1 " pdb=" ND2 ASN B 151 " pdb=" C2 NAG I 1 " pdb=" O5 NAG I 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.09 -0.31 2.00e-01 2.50e+01 2.40e+00 chirality pdb=" C5 BMA K 3 " pdb=" C4 BMA K 3 " pdb=" C6 BMA K 3 " pdb=" O5 BMA K 3 " both_signs ideal model delta sigma weight residual False -2.27 -2.56 0.28 2.00e-01 2.50e+01 1.98e+00 chirality pdb=" C5 BMA I 3 " pdb=" C4 BMA I 3 " pdb=" C6 BMA I 3 " pdb=" O5 BMA I 3 " both_signs ideal model delta sigma weight residual False -2.27 -2.56 0.28 2.00e-01 2.50e+01 1.97e+00 ... (remaining 2223 not shown) Planarity restraints: 2313 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU B 446 " 0.086 2.00e-02 2.50e+03 1.54e-01 2.37e+02 pdb=" C LEU B 446 " -0.266 2.00e-02 2.50e+03 pdb=" O LEU B 446 " 0.097 2.00e-02 2.50e+03 pdb=" N ALA B 447 " 0.083 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA MET B 624 " 0.009 2.00e-02 2.50e+03 1.79e-02 3.21e+00 pdb=" C MET B 624 " -0.031 2.00e-02 2.50e+03 pdb=" O MET B 624 " 0.012 2.00e-02 2.50e+03 pdb=" N ARG B 625 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE B 76 " 0.016 2.00e-02 2.50e+03 1.29e-02 2.90e+00 pdb=" CG PHE B 76 " -0.029 2.00e-02 2.50e+03 pdb=" CD1 PHE B 76 " 0.004 2.00e-02 2.50e+03 pdb=" CD2 PHE B 76 " -0.001 2.00e-02 2.50e+03 pdb=" CE1 PHE B 76 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE B 76 " 0.005 2.00e-02 2.50e+03 pdb=" CZ PHE B 76 " 0.005 2.00e-02 2.50e+03 ... (remaining 2310 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 451 2.65 - 3.21: 14565 3.21 - 3.77: 22646 3.77 - 4.34: 30374 4.34 - 4.90: 45189 Nonbonded interactions: 113225 Sorted by model distance: nonbonded pdb=" OG SER B 708 " pdb=" O ARG B 733 " model vdw 2.087 3.040 nonbonded pdb=" OG1 THR B 466 " pdb=" OD2 ASP B 490 " model vdw 2.118 3.040 nonbonded pdb=" O GLU A 418 " pdb=" ND2 ASN A 420 " model vdw 2.143 3.120 nonbonded pdb=" O HIS D 70 " pdb=" NH1 ARG D 72 " model vdw 2.145 3.120 nonbonded pdb=" OG SER A 504 " pdb=" ND2 ASN A 525 " model vdw 2.158 3.120 ... (remaining 113220 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 32 through 37 or (resid 38 through 43 and (name N or name \ CA or name C or name O or name CB )) or resid 44 through 46 or (resid 47 through \ 48 and (name N or name CA or name C or name O or name CB )) or resid 49 through \ 50 or (resid 51 through 53 and (name N or name CA or name C or name O or name C \ B )) or resid 54 through 58 or (resid 59 and (name N or name CA or name C or nam \ e O or name CB )) or resid 60 or (resid 61 and (name N or name CA or name C or n \ ame O or name CB )) or resid 62 through 66 or (resid 67 and (name N or name CA o \ r name C or name O or name CB )) or resid 68 or (resid 69 through 72 and (name N \ or name CA or name C or name O or name CB )) or resid 73 through 79 or (resid 8 \ 0 through 81 and (name N or name CA or name C or name O or name CB )) or resid 8 \ 2 through 157 or (resid 158 and (name N or name CA or name C or name O or name C \ B )) or resid 159 through 406 or (resid 407 and (name N or name CA or name C or \ name O or name CB )) or resid 408 through 450 or (resid 451 and (name N or name \ CA or name C or name O or name CB )) or resid 452 through 454 or (resid 455 and \ (name N or name CA or name C or name O or name CB )) or resid 456 or (resid 457 \ and (name N or name CA or name C or name O or name CB )) or resid 458 or (resid \ 459 and (name N or name CA or name C or name O or name CB )) or resid 460 throug \ h 461 or (resid 462 through 465 and (name N or name CA or name C or name O or na \ me CB )) or resid 466 through 469 or (resid 470 through 473 and (name N or name \ CA or name C or name O or name CB )) or resid 474 through 644 or (resid 645 thro \ ugh 646 and (name N or name CA or name C or name O or name CB )) or resid 647 th \ rough 664 or (resid 665 and (name N or name CA or name C or name O or name CB )) \ or resid 666 through 675 or (resid 676 and (name N or name CA or name C or name \ O or name CB )) or resid 677 through 708 or (resid 709 and (name N or name CA o \ r name C or name O or name CB )) or resid 710 through 783)) selection = (chain 'B' and (resid 32 through 52 or (resid 53 and (name N or name CA or name \ C or name O or name CB )) or resid 54 through 62 or (resid 63 and (name N or nam \ e CA or name C or name O or name CB )) or resid 64 through 74 or (resid 75 and ( \ name N or name CA or name C or name O or name CB )) or resid 76 through 83 or (r \ esid 84 through 88 and (name N or name CA or name C or name O or name CB )) or r \ esid 89 or (resid 90 and (name N or name CA or name C or name O or name CB )) or \ resid 91 through 92 or (resid 93 and (name N or name CA or name C or name O or \ name CB )) or resid 94 or (resid 95 through 96 and (name N or name CA or name C \ or name O or name CB )) or resid 97 through 102 or (resid 103 and (name N or nam \ e CA or name C or name O or name CB )) or resid 104 through 116 or (resid 117 an \ d (name N or name CA or name C or name O or name CB )) or resid 118 through 122 \ or (resid 123 and (name N or name CA or name C or name O or name CB )) or resid \ 124 through 132 or (resid 133 and (name N or name CA or name C or name O or name \ CB )) or resid 134 through 136 or (resid 137 and (name N or name CA or name C o \ r name O or name CB )) or resid 138 through 145 or (resid 146 and (name N or nam \ e CA or name C or name O or name CB )) or resid 147 or (resid 148 and (name N or \ name CA or name C or name O or name CB )) or resid 149 through 160 or (resid 16 \ 1 through 166 and (name N or name CA or name C or name O or name CB )) or resid \ 167 through 172 or (resid 173 and (name N or name CA or name C or name O or name \ CB )) or resid 174 through 177 or (resid 178 and (name N or name CA or name C o \ r name O or name CB )) or resid 179 through 180 or (resid 181 and (name N or nam \ e CA or name C or name O or name CB )) or resid 182 through 184 or (resid 185 an \ d (name N or name CA or name C or name O or name CB )) or resid 186 through 205 \ or (resid 206 through 209 and (name N or name CA or name C or name O or name CB \ )) or resid 210 through 211 or (resid 212 through 213 and (name N or name CA or \ name C or name O or name CB )) or resid 214 through 216 or (resid 217 through 21 \ 8 and (name N or name CA or name C or name O or name CB )) or resid 219 or (resi \ d 220 through 221 and (name N or name CA or name C or name O or name CB )) or re \ sid 222 through 227 or (resid 228 and (name N or name CA or name C or name O or \ name CB )) or resid 229 or (resid 230 and (name N or name CA or name C or name O \ or name CB )) or resid 231 through 232 or (resid 233 through 234 and (name N or \ name CA or name C or name O or name CB )) or resid 235 or (resid 236 and (name \ N or name CA or name C or name O or name CB )) or resid 237 through 240 or (resi \ d 241 through 245 and (name N or name CA or name C or name O or name CB )) or re \ sid 246 through 248 or (resid 249 and (name N or name CA or name C or name O or \ name CB )) or resid 250 through 251 or (resid 252 and (name N or name CA or name \ C or name O or name CB )) or resid 253 or (resid 254 through 255 and (name N or \ name CA or name C or name O or name CB )) or resid 256 or (resid 257 through 25 \ 9 and (name N or name CA or name C or name O or name CB )) or resid 260 through \ 264 or (resid 265 through 266 and (name N or name CA or name C or name O or name \ CB )) or resid 267 through 268 or (resid 269 and (name N or name CA or name C o \ r name O or name CB )) or resid 270 through 278 or (resid 279 and (name N or nam \ e CA or name C or name O or name CB )) or resid 280 through 281 or (resid 282 an \ d (name N or name CA or name C or name O or name CB )) or resid 283 through 285 \ or (resid 286 through 290 and (name N or name CA or name C or name O or name CB \ )) or resid 291 through 306 or (resid 307 and (name N or name CA or name C or na \ me O or name CB )) or resid 308 through 420 or (resid 421 and (name N or name CA \ or name C or name O or name CB )) or resid 422 through 443 or (resid 444 and (n \ ame N or name CA or name C or name O or name CB )) or resid 445 through 453 or ( \ resid 454 through 455 and (name N or name CA or name C or name O or name CB )) o \ r resid 456 through 559 or (resid 560 and (name N or name CA or name C or name O \ or name CB )) or resid 561 through 608 or (resid 609 and (name N or name CA or \ name C or name O or name CB )) or resid 610 or (resid 611 through 615 and (name \ N or name CA or name C or name O or name CB )) or resid 616 through 641 or (resi \ d 642 and (name N or name CA or name C or name O or name CB )) or resid 643 thro \ ugh 651 or (resid 652 through 655 and (name N or name CA or name C or name O or \ name CB )) or resid 656 or (resid 657 through 658 and (name N or name CA or name \ C or name O or name CB )) or resid 659 through 669 or (resid 670 and (name N or \ name CA or name C or name O or name CB )) or resid 671 through 693 or (resid 69 \ 4 and (name N or name CA or name C or name O or name CB )) or resid 695 or (resi \ d 696 and (name N or name CA or name C or name O or name CB )) or resid 697 thro \ ugh 712 or (resid 713 and (name N or name CA or name C or name O or name CB )) o \ r resid 714 through 722 or (resid 723 through 725 and (name N or name CA or name \ C or name O or name CB )) or resid 726 through 764 or (resid 765 through 766 an \ d (name N or name CA or name C or name O or name CB )) or resid 767 through 769 \ or (resid 770 and (name N or name CA or name C or name O or name CB )) or (resid \ 771 through 773 and (name N or name CA or name C or name O or name CB )) or res \ id 774 or (resid 775 and (name N or name CA or name C or name O or name CB )) or \ resid 776 through 783)) } ncs_group { reference = chain 'C' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' } ncs_group { reference = (chain 'D' and (resid 6 through 19 or (resid 20 through 28 and (name N or name C \ A or name C or name O or name CB )) or resid 29 through 34 or (resid 35 through \ 36 and (name N or name CA or name C or name O or name CB )) or resid 37 through \ 49 or (resid 50 through 52 and (name N or name CA or name C or name O or name CB \ )) or resid 53 or (resid 54 and (name N or name CA or name C or name O or name \ CB )) or resid 55 through 59 or (resid 60 through 61 and (name N or name CA or n \ ame C or name O or name CB )) or resid 62 or (resid 63 and (name N or name CA or \ name C or name O or name CB )) or resid 64 through 82 or (resid 83 and (name N \ or name CA or name C or name O or name CB )) or resid 84 through 85 or (resid 86 \ through 88 and (name N or name CA or name C or name O or name CB )) or resid 89 \ through 97)) selection = (chain 'P' and (resid 6 through 8 or (resid 9 and (name N or name CA or name C o \ r name O or name CB )) or resid 10 or (resid 11 and (name N or name CA or name C \ or name O or name CB )) or resid 12 through 23 or (resid 24 through 28 and (nam \ e N or name CA or name C or name O or name CB )) or resid 29 through 38 or (resi \ d 39 through 40 and (name N or name CA or name C or name O or name CB )) or resi \ d 41 through 79 or (resid 80 and (name N or name CA or name C or name O or name \ CB )) or resid 81 through 97)) } ncs_group { reference = chain 'H' selection = chain 'J' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.220 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.290 Check model and map are aligned: 0.050 Set scattering table: 0.040 Process input model: 13.670 Find NCS groups from input model: 0.290 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: 0.010 Load rotamer database and sin/cos tables:1.220 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 21.840 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8345 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 : 0.004 0.063 13147 Z= 0.213 Angle : 0.774 19.649 18005 Z= 0.389 Chirality : 0.046 0.310 2226 Planarity : 0.005 0.154 2303 Dihedral : 14.141 88.380 4486 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 33.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.62 % Favored : 86.38 % Rotamer: Outliers : 0.54 % Allowed : 27.91 % Favored : 71.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.84 (0.20), residues: 1689 helix: -1.34 (0.58), residues: 87 sheet: -1.87 (0.33), residues: 254 loop : -2.11 (0.16), residues: 1348 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.001 ARG A 349 TYR 0.014 0.002 TYR B 129 PHE 0.029 0.001 PHE B 76 TRP 0.009 0.001 TRP D 31 HIS 0.007 0.001 HIS A 132 Details of bonding type rmsd/Z covalent geometry : bond 0.00437 / 0.21 (13099) covalent geometry : angle 0.75221 / 0.38 (17887) SS BOND : bond 0.00346 / 0.17 ( 26) SS BOND : angle 1.13756 / 0.81 ( 52) hydrogen bonds : bond 0.29365 / 20.39 ( 160) hydrogen bonds : angle 9.53376 / 6.45 ( 375) link_BETA1-4 : bond 0.00697 / 0.48 ( 12) link_BETA1-4 : angle 2.55362 / 1.63 ( 36) link_NAG-ASN : bond 0.00498 / 0.35 ( 10) link_NAG-ASN : angle 3.47657 / 2.38 ( 30) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 29 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 22 time to evaluate : 0.554 Fit side-chains revert: symmetry clash REVERT: A 441 MET cc_start: 0.8773 (tpp) cc_final: 0.8460 (tpp) REVERT: B 498 MET cc_start: 0.9197 (tpp) cc_final: 0.8729 (tpp) outliers start: 7 outliers final: 1 residues processed: 28 average time/residue: 0.0879 time to fit residues: 4.6814 Evaluate side-chains 23 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 22 time to evaluate : 0.540 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 98 optimal weight: 9.9990 chunk 107 optimal weight: 5.9990 chunk 10 optimal weight: 2.9990 chunk 66 optimal weight: 8.9990 chunk 130 optimal weight: 9.9990 chunk 124 optimal weight: 6.9990 chunk 103 optimal weight: 20.0000 chunk 77 optimal weight: 8.9990 chunk 122 optimal weight: 10.0000 chunk 91 optimal weight: 5.9990 chunk 149 optimal weight: 20.0000 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 478 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 629 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 688 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 88 GLN ** B 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 396 ASN ** B 411 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 666 ASN ** B 673 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 710 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3246 r_free = 0.3246 target = 0.025383 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2832 r_free = 0.2832 target = 0.018756 restraints weight = 265655.003| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2861 r_free = 0.2861 target = 0.019212 restraints weight = 187402.942| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.2881 r_free = 0.2881 target = 0.019532 restraints weight = 145235.207| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.2895 r_free = 0.2895 target = 0.019756 restraints weight = 121255.655| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.2904 r_free = 0.2904 target = 0.019908 restraints weight = 106749.516| |-----------------------------------------------------------------------------| r_work (final): 0.2811 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8242 moved from start: 0.1737 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 13147 Z= 0.245 Angle : 0.804 10.956 18005 Z= 0.394 Chirality : 0.047 0.269 2226 Planarity : 0.005 0.099 2303 Dihedral : 5.704 20.436 1772 Min Nonbonded Distance : 2.357 Molprobity Statistics. All-atom Clashscore : 26.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.31 % Favored : 87.69 % Rotamer: Outliers : 0.23 % Allowed : 6.37 % Favored : 93.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.90 (0.20), residues: 1689 helix: -1.69 (0.50), residues: 100 sheet: -1.77 (0.33), residues: 259 loop : -2.16 (0.16), residues: 1330 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG D 72 TYR 0.022 0.002 TYR A 684 PHE 0.021 0.002 PHE B 76 TRP 0.008 0.002 TRP D 31 HIS 0.007 0.002 HIS B 416 Details of bonding type rmsd/Z covalent geometry : bond 0.00511 / 0.25 (13099) covalent geometry : angle 0.77619 / 0.39 (17887) SS BOND : bond 0.00521 / 0.29 ( 26) SS BOND : angle 1.91730 / 1.34 ( 52) hydrogen bonds : bond 0.05786 / 3.94 ( 160) hydrogen bonds : angle 7.84288 / 5.47 ( 375) link_BETA1-4 : bond 0.00588 / 0.42 ( 12) link_BETA1-4 : angle 2.51094 / 1.60 ( 36) link_NAG-ASN : bond 0.00930 / 0.57 ( 10) link_NAG-ASN : angle 3.82254 / 2.67 ( 30) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 25 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 22 time to evaluate : 0.516 Fit side-chains revert: symmetry clash REVERT: B 396 ASN cc_start: 0.9270 (OUTLIER) cc_final: 0.8839 (m-40) outliers start: 3 outliers final: 0 residues processed: 25 average time/residue: 0.0883 time to fit residues: 4.2667 Evaluate side-chains 23 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 22 time to evaluate : 0.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 166 optimal weight: 2.9990 chunk 60 optimal weight: 9.9990 chunk 11 optimal weight: 9.9990 chunk 157 optimal weight: 7.9990 chunk 77 optimal weight: 0.4980 chunk 79 optimal weight: 0.9980 chunk 153 optimal weight: 3.9990 chunk 125 optimal weight: 10.0000 chunk 137 optimal weight: 0.2980 chunk 75 optimal weight: 2.9990 chunk 140 optimal weight: 1.9990 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 478 HIS A 629 HIS ** B 275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 411 ASN ** B 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 673 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3264 r_free = 0.3264 target = 0.025602 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2859 r_free = 0.2859 target = 0.019158 restraints weight = 262638.791| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.2888 r_free = 0.2888 target = 0.019633 restraints weight = 180167.302| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.2908 r_free = 0.2908 target = 0.019969 restraints weight = 138261.285| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.2921 r_free = 0.2921 target = 0.020193 restraints weight = 114704.905| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.2931 r_free = 0.2931 target = 0.020352 restraints weight = 100780.825| |-----------------------------------------------------------------------------| r_work (final): 0.2830 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 moved from start: 0.2266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 13147 Z= 0.120 Angle : 0.688 10.844 18005 Z= 0.332 Chirality : 0.045 0.260 2226 Planarity : 0.004 0.071 2303 Dihedral : 5.142 20.734 1772 Min Nonbonded Distance : 2.384 Molprobity Statistics. All-atom Clashscore : 17.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.65 % Favored : 90.35 % Rotamer: Outliers : 0.00 % Allowed : 4.83 % Favored : 95.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.86 (0.20), residues: 1689 helix: -1.87 (0.46), residues: 111 sheet: -1.66 (0.32), residues: 281 loop : -2.12 (0.17), residues: 1297 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 72 TYR 0.021 0.001 TYR A 684 PHE 0.025 0.001 PHE B 381 TRP 0.013 0.002 TRP P 31 HIS 0.007 0.001 HIS B 371 Details of bonding type rmsd/Z covalent geometry : bond 0.00254 / 0.12 (13099) covalent geometry : angle 0.66152 / 0.33 (17887) SS BOND : bond 0.00477 / 0.31 ( 26) SS BOND : angle 1.46083 / 1.00 ( 52) hydrogen bonds : bond 0.04608 / 3.22 ( 160) hydrogen bonds : angle 7.29150 / 5.13 ( 375) link_BETA1-4 : bond 0.00620 / 0.44 ( 12) link_BETA1-4 : angle 2.19858 / 1.42 ( 36) link_NAG-ASN : bond 0.00678 / 0.40 ( 10) link_NAG-ASN : angle 3.68016 / 2.58 ( 30) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.561 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 22 average time/residue: 0.0919 time to fit residues: 3.9495 Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 61 optimal weight: 9.9990 chunk 51 optimal weight: 20.0000 chunk 99 optimal weight: 8.9990 chunk 45 optimal weight: 3.9990 chunk 1 optimal weight: 3.9990 chunk 144 optimal weight: 0.5980 chunk 4 optimal weight: 3.9990 chunk 155 optimal weight: 0.6980 chunk 67 optimal weight: 5.9990 chunk 106 optimal weight: 8.9990 chunk 120 optimal weight: 6.9990 overall best weight: 2.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 442 GLN ** A 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 445 GLN ** B 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 673 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3257 r_free = 0.3257 target = 0.025415 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2847 r_free = 0.2847 target = 0.018899 restraints weight = 264332.255| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 23)----------------| | r_work = 0.2876 r_free = 0.2876 target = 0.019370 restraints weight = 182443.305| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2896 r_free = 0.2896 target = 0.019694 restraints weight = 140187.738| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.2909 r_free = 0.2909 target = 0.019924 restraints weight = 117071.133| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.2919 r_free = 0.2919 target = 0.020078 restraints weight = 103035.187| |-----------------------------------------------------------------------------| r_work (final): 0.2819 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8198 moved from start: 0.2370 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 13147 Z= 0.135 Angle : 0.656 11.234 18005 Z= 0.318 Chirality : 0.044 0.272 2226 Planarity : 0.004 0.048 2303 Dihedral : 5.047 21.945 1772 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 17.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.01 % Favored : 89.99 % Rotamer: Outliers : 0.00 % Allowed : 3.83 % Favored : 96.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.78 (0.20), residues: 1689 helix: -1.68 (0.48), residues: 105 sheet: -1.50 (0.33), residues: 254 loop : -2.11 (0.17), residues: 1330 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG D 72 TYR 0.017 0.001 TYR A 684 PHE 0.020 0.001 PHE B 76 TRP 0.014 0.001 TRP P 31 HIS 0.010 0.001 HIS A 478 Details of bonding type rmsd/Z covalent geometry : bond 0.00289 / 0.13 (13099) covalent geometry : angle 0.63119 / 0.31 (17887) SS BOND : bond 0.00394 / 0.23 ( 26) SS BOND : angle 1.42480 / 0.98 ( 52) hydrogen bonds : bond 0.04141 / 2.84 ( 160) hydrogen bonds : angle 6.96263 / 4.92 ( 375) link_BETA1-4 : bond 0.00524 / 0.37 ( 12) link_BETA1-4 : angle 2.10093 / 1.33 ( 36) link_NAG-ASN : bond 0.00527 / 0.33 ( 10) link_NAG-ASN : angle 3.48367 / 2.44 ( 30) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.557 Fit side-chains revert: symmetry clash REVERT: B 498 MET cc_start: 0.9212 (tpt) cc_final: 0.8936 (tpp) outliers start: 0 outliers final: 0 residues processed: 22 average time/residue: 0.0920 time to fit residues: 3.9638 Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 108 optimal weight: 10.0000 chunk 142 optimal weight: 5.9990 chunk 104 optimal weight: 20.0000 chunk 49 optimal weight: 5.9990 chunk 105 optimal weight: 0.7980 chunk 106 optimal weight: 8.9990 chunk 75 optimal weight: 3.9990 chunk 103 optimal weight: 5.9990 chunk 120 optimal weight: 0.6980 chunk 94 optimal weight: 8.9990 chunk 57 optimal weight: 7.9990 overall best weight: 3.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 373 GLN ** B 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 673 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.025336 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2842 r_free = 0.2842 target = 0.018810 restraints weight = 266989.493| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.2871 r_free = 0.2871 target = 0.019277 restraints weight = 182836.686| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.2890 r_free = 0.2890 target = 0.019598 restraints weight = 140705.311| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.2903 r_free = 0.2903 target = 0.019806 restraints weight = 117503.237| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.2912 r_free = 0.2912 target = 0.019978 restraints weight = 104313.835| |-----------------------------------------------------------------------------| r_work (final): 0.2816 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8203 moved from start: 0.2420 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 13147 Z= 0.151 Angle : 0.663 10.659 18005 Z= 0.321 Chirality : 0.044 0.263 2226 Planarity : 0.004 0.080 2303 Dihedral : 5.059 21.963 1772 Min Nonbonded Distance : 2.383 Molprobity Statistics. All-atom Clashscore : 18.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.01 % Favored : 89.99 % Rotamer: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.76 (0.20), residues: 1689 helix: -1.31 (0.50), residues: 99 sheet: -1.60 (0.32), residues: 269 loop : -2.10 (0.17), residues: 1321 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG D 72 TYR 0.015 0.001 TYR A 684 PHE 0.018 0.001 PHE B 76 TRP 0.015 0.001 TRP P 31 HIS 0.006 0.001 HIS A 478 Details of bonding type rmsd/Z covalent geometry : bond 0.00321 / 0.15 (13099) covalent geometry : angle 0.63939 / 0.32 (17887) SS BOND : bond 0.00558 / 0.29 ( 26) SS BOND : angle 1.39763 / 0.94 ( 52) hydrogen bonds : bond 0.04007 / 2.77 ( 160) hydrogen bonds : angle 6.71194 / 4.76 ( 375) link_BETA1-4 : bond 0.00539 / 0.38 ( 12) link_BETA1-4 : angle 2.06549 / 1.32 ( 36) link_NAG-ASN : bond 0.00504 / 0.32 ( 10) link_NAG-ASN : angle 3.36930 / 2.36 ( 30) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.574 Fit side-chains revert: symmetry clash REVERT: B 498 MET cc_start: 0.9237 (tpt) cc_final: 0.8961 (tpp) outliers start: 0 outliers final: 0 residues processed: 22 average time/residue: 0.0919 time to fit residues: 3.9938 Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.571 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 122 optimal weight: 20.0000 chunk 73 optimal weight: 0.4980 chunk 130 optimal weight: 7.9990 chunk 2 optimal weight: 6.9990 chunk 103 optimal weight: 20.0000 chunk 49 optimal weight: 5.9990 chunk 22 optimal weight: 20.0000 chunk 94 optimal weight: 4.9990 chunk 152 optimal weight: 20.0000 chunk 111 optimal weight: 1.9990 chunk 91 optimal weight: 4.9990 overall best weight: 3.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 665 ASN ** B 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 673 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3248 r_free = 0.3248 target = 0.025289 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2839 r_free = 0.2839 target = 0.018771 restraints weight = 262754.319| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.2867 r_free = 0.2867 target = 0.019228 restraints weight = 181752.117| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.2886 r_free = 0.2886 target = 0.019561 restraints weight = 140099.592| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.2900 r_free = 0.2900 target = 0.019787 restraints weight = 116735.722| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.2909 r_free = 0.2909 target = 0.019942 restraints weight = 102752.158| |-----------------------------------------------------------------------------| r_work (final): 0.2814 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8213 moved from start: 0.2479 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 13147 Z= 0.157 Angle : 0.664 11.964 18005 Z= 0.321 Chirality : 0.044 0.260 2226 Planarity : 0.004 0.058 2303 Dihedral : 5.080 21.308 1772 Min Nonbonded Distance : 2.383 Molprobity Statistics. All-atom Clashscore : 18.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.48 % Favored : 89.52 % Rotamer: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.77 (0.20), residues: 1689 helix: -1.29 (0.50), residues: 99 sheet: -1.67 (0.31), residues: 284 loop : -2.09 (0.17), residues: 1306 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 72 TYR 0.014 0.002 TYR A 684 PHE 0.017 0.001 PHE B 76 TRP 0.014 0.001 TRP P 31 HIS 0.007 0.001 HIS A 478 Details of bonding type rmsd/Z covalent geometry : bond 0.00334 / 0.16 (13099) covalent geometry : angle 0.64113 / 0.32 (17887) SS BOND : bond 0.00419 / 0.23 ( 26) SS BOND : angle 1.40190 / 1.01 ( 52) hydrogen bonds : bond 0.03929 / 2.71 ( 160) hydrogen bonds : angle 6.58340 / 4.68 ( 375) link_BETA1-4 : bond 0.00548 / 0.39 ( 12) link_BETA1-4 : angle 2.02618 / 1.29 ( 36) link_NAG-ASN : bond 0.00480 / 0.31 ( 10) link_NAG-ASN : angle 3.33046 / 2.32 ( 30) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.554 Fit side-chains revert: symmetry clash REVERT: B 146 MET cc_start: 0.8910 (tmm) cc_final: 0.8584 (tmm) REVERT: B 498 MET cc_start: 0.9268 (tpt) cc_final: 0.8978 (tpp) outliers start: 0 outliers final: 0 residues processed: 22 average time/residue: 0.0931 time to fit residues: 3.9926 Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 80 optimal weight: 9.9990 chunk 122 optimal weight: 0.4980 chunk 79 optimal weight: 5.9990 chunk 132 optimal weight: 6.9990 chunk 11 optimal weight: 0.9990 chunk 67 optimal weight: 9.9990 chunk 117 optimal weight: 9.9990 chunk 23 optimal weight: 20.0000 chunk 158 optimal weight: 10.0000 chunk 87 optimal weight: 20.0000 chunk 16 optimal weight: 8.9990 overall best weight: 4.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 238 ASN ** A 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 673 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3239 r_free = 0.3239 target = 0.025187 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2826 r_free = 0.2826 target = 0.018602 restraints weight = 264568.273| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 22)----------------| | r_work = 0.2855 r_free = 0.2855 target = 0.019059 restraints weight = 186268.125| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2874 r_free = 0.2874 target = 0.019376 restraints weight = 144158.445| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.2887 r_free = 0.2887 target = 0.019592 restraints weight = 120648.744| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.2896 r_free = 0.2896 target = 0.019748 restraints weight = 106742.835| |-----------------------------------------------------------------------------| r_work (final): 0.2807 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 0.2474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 13147 Z= 0.188 Angle : 0.689 11.008 18005 Z= 0.334 Chirality : 0.044 0.259 2226 Planarity : 0.004 0.057 2303 Dihedral : 5.235 20.681 1772 Min Nonbonded Distance : 2.373 Molprobity Statistics. All-atom Clashscore : 21.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.95 % Favored : 89.05 % Rotamer: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.79 (0.20), residues: 1689 helix: -1.21 (0.51), residues: 99 sheet: -1.70 (0.32), residues: 270 loop : -2.11 (0.17), residues: 1320 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG D 72 TYR 0.013 0.002 TYR A 684 PHE 0.015 0.002 PHE D 69 TRP 0.017 0.002 TRP P 31 HIS 0.008 0.002 HIS A 478 Details of bonding type rmsd/Z covalent geometry : bond 0.00396 / 0.19 (13099) covalent geometry : angle 0.66783 / 0.33 (17887) SS BOND : bond 0.00404 / 0.22 ( 26) SS BOND : angle 1.35783 / 0.95 ( 52) hydrogen bonds : bond 0.03982 / 2.74 ( 160) hydrogen bonds : angle 6.55508 / 4.67 ( 375) link_BETA1-4 : bond 0.00505 / 0.35 ( 12) link_BETA1-4 : angle 2.00565 / 1.27 ( 36) link_NAG-ASN : bond 0.00494 / 0.33 ( 10) link_NAG-ASN : angle 3.33244 / 2.31 ( 30) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.921 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 146 MET cc_start: 0.8899 (tmm) cc_final: 0.8619 (tmm) REVERT: B 498 MET cc_start: 0.9287 (tpt) cc_final: 0.9067 (tpp) outliers start: 0 outliers final: 0 residues processed: 22 average time/residue: 0.0912 time to fit residues: 3.9202 Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 128 optimal weight: 10.0000 chunk 110 optimal weight: 9.9990 chunk 8 optimal weight: 0.6980 chunk 17 optimal weight: 7.9990 chunk 12 optimal weight: 6.9990 chunk 129 optimal weight: 10.0000 chunk 48 optimal weight: 10.0000 chunk 119 optimal weight: 0.9980 chunk 65 optimal weight: 10.0000 chunk 114 optimal weight: 7.9990 chunk 125 optimal weight: 9.9990 overall best weight: 4.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 455 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 673 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3237 r_free = 0.3237 target = 0.025222 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2829 r_free = 0.2829 target = 0.018642 restraints weight = 262020.806| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2856 r_free = 0.2856 target = 0.019092 restraints weight = 182987.812| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.2875 r_free = 0.2875 target = 0.019407 restraints weight = 141745.767| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.2888 r_free = 0.2888 target = 0.019632 restraints weight = 119146.509| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 22)----------------| | r_work = 0.2895 r_free = 0.2895 target = 0.019749 restraints weight = 105063.907| |-----------------------------------------------------------------------------| r_work (final): 0.2808 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8278 moved from start: 0.2508 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 13147 Z= 0.194 Angle : 0.701 11.046 18005 Z= 0.340 Chirality : 0.044 0.255 2226 Planarity : 0.005 0.102 2303 Dihedral : 5.330 19.884 1772 Min Nonbonded Distance : 2.375 Molprobity Statistics. All-atom Clashscore : 22.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.37 % Favored : 88.63 % Rotamer: Outliers : 0.00 % Allowed : 1.30 % Favored : 98.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.81 (0.20), residues: 1689 helix: -1.21 (0.52), residues: 99 sheet: -1.77 (0.32), residues: 276 loop : -2.11 (0.17), residues: 1314 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG D 72 TYR 0.015 0.002 TYR A 684 PHE 0.016 0.002 PHE D 69 TRP 0.012 0.002 TRP P 31 HIS 0.008 0.002 HIS A 478 Details of bonding type rmsd/Z covalent geometry : bond 0.00407 / 0.19 (13099) covalent geometry : angle 0.68018 / 0.33 (17887) SS BOND : bond 0.00424 / 0.23 ( 26) SS BOND : angle 1.35724 / 0.96 ( 52) hydrogen bonds : bond 0.04005 / 2.74 ( 160) hydrogen bonds : angle 6.55387 / 4.68 ( 375) link_BETA1-4 : bond 0.00476 / 0.33 ( 12) link_BETA1-4 : angle 1.97252 / 1.26 ( 36) link_NAG-ASN : bond 0.00495 / 0.33 ( 10) link_NAG-ASN : angle 3.34947 / 2.31 ( 30) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 23 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 23 time to evaluate : 0.539 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 441 MET cc_start: 0.8764 (mmp) cc_final: 0.8515 (tpp) REVERT: B 146 MET cc_start: 0.8858 (tmm) cc_final: 0.8595 (tmm) REVERT: B 498 MET cc_start: 0.9286 (tpt) cc_final: 0.9040 (tpp) outliers start: 0 outliers final: 0 residues processed: 23 average time/residue: 0.0922 time to fit residues: 4.0953 Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 15 optimal weight: 0.8980 chunk 125 optimal weight: 10.0000 chunk 82 optimal weight: 10.0000 chunk 126 optimal weight: 2.9990 chunk 162 optimal weight: 30.0000 chunk 154 optimal weight: 0.8980 chunk 51 optimal weight: 3.9990 chunk 150 optimal weight: 5.9990 chunk 60 optimal weight: 0.9980 chunk 149 optimal weight: 10.0000 chunk 56 optimal weight: 8.9990 overall best weight: 1.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 455 ASN ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 673 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3249 r_free = 0.3249 target = 0.025353 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2847 r_free = 0.2847 target = 0.018897 restraints weight = 264635.965| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.2875 r_free = 0.2875 target = 0.019368 restraints weight = 183005.746| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2895 r_free = 0.2895 target = 0.019700 restraints weight = 140467.502| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.2909 r_free = 0.2909 target = 0.019936 restraints weight = 116931.531| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.2918 r_free = 0.2918 target = 0.020097 restraints weight = 102210.081| |-----------------------------------------------------------------------------| r_work (final): 0.2823 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8203 moved from start: 0.2727 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 13147 Z= 0.117 Angle : 0.650 10.878 18005 Z= 0.313 Chirality : 0.044 0.257 2226 Planarity : 0.004 0.050 2303 Dihedral : 4.979 21.137 1772 Min Nonbonded Distance : 2.397 Molprobity Statistics. All-atom Clashscore : 16.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.54 % Favored : 89.46 % Rotamer: Outliers : 0.00 % Allowed : 0.46 % Favored : 99.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.68 (0.20), residues: 1689 helix: -0.89 (0.54), residues: 93 sheet: -1.57 (0.33), residues: 264 loop : -2.06 (0.17), residues: 1332 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 72 TYR 0.014 0.001 TYR A 684 PHE 0.018 0.001 PHE B 76 TRP 0.010 0.001 TRP D 31 HIS 0.006 0.001 HIS A 132 Details of bonding type rmsd/Z covalent geometry : bond 0.00254 / 0.12 (13099) covalent geometry : angle 0.62908 / 0.31 (17887) SS BOND : bond 0.00413 / 0.23 ( 26) SS BOND : angle 1.28264 / 0.91 ( 52) hydrogen bonds : bond 0.03633 / 2.48 ( 160) hydrogen bonds : angle 6.41677 / 4.59 ( 375) link_BETA1-4 : bond 0.00598 / 0.42 ( 12) link_BETA1-4 : angle 1.95308 / 1.25 ( 36) link_NAG-ASN : bond 0.00434 / 0.28 ( 10) link_NAG-ASN : angle 3.18240 / 2.21 ( 30) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 23 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 23 time to evaluate : 0.534 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 146 MET cc_start: 0.8758 (tmm) cc_final: 0.8497 (tmm) REVERT: B 498 MET cc_start: 0.9298 (tpt) cc_final: 0.9051 (tpp) outliers start: 0 outliers final: 0 residues processed: 23 average time/residue: 0.1068 time to fit residues: 4.3743 Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.521 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 19 optimal weight: 20.0000 chunk 55 optimal weight: 3.9990 chunk 82 optimal weight: 10.0000 chunk 71 optimal weight: 0.8980 chunk 51 optimal weight: 0.0980 chunk 137 optimal weight: 10.0000 chunk 50 optimal weight: 1.9990 chunk 102 optimal weight: 30.0000 chunk 12 optimal weight: 6.9990 chunk 8 optimal weight: 2.9990 chunk 92 optimal weight: 0.0470 overall best weight: 1.2082 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 673 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3254 r_free = 0.3254 target = 0.025371 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2853 r_free = 0.2853 target = 0.018961 restraints weight = 265243.062| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.2881 r_free = 0.2881 target = 0.019435 restraints weight = 181966.201| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.2900 r_free = 0.2900 target = 0.019768 restraints weight = 139274.135| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.2913 r_free = 0.2913 target = 0.020001 restraints weight = 115709.193| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.2923 r_free = 0.2923 target = 0.020161 restraints weight = 101452.947| |-----------------------------------------------------------------------------| r_work (final): 0.2825 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8188 moved from start: 0.2941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 13147 Z= 0.105 Angle : 0.638 10.915 18005 Z= 0.305 Chirality : 0.044 0.269 2226 Planarity : 0.004 0.082 2303 Dihedral : 4.761 21.990 1772 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 15.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.24 % Favored : 90.76 % Rotamer: Outliers : 0.00 % Allowed : 0.54 % Favored : 99.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.69 (0.20), residues: 1689 helix: -1.20 (0.50), residues: 105 sheet: -1.48 (0.33), residues: 260 loop : -2.07 (0.17), residues: 1324 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG B 137 TYR 0.013 0.001 TYR A 684 PHE 0.017 0.001 PHE B 76 TRP 0.010 0.001 TRP D 31 HIS 0.005 0.001 HIS A 132 Details of bonding type rmsd/Z covalent geometry : bond 0.00226 / 0.10 (13099) covalent geometry : angle 0.61871 / 0.30 (17887) SS BOND : bond 0.00372 / 0.21 ( 26) SS BOND : angle 1.21797 / 0.84 ( 52) hydrogen bonds : bond 0.03431 / 2.36 ( 160) hydrogen bonds : angle 6.23172 / 4.47 ( 375) link_BETA1-4 : bond 0.00615 / 0.43 ( 12) link_BETA1-4 : angle 1.92903 / 1.22 ( 36) link_NAG-ASN : bond 0.00443 / 0.28 ( 10) link_NAG-ASN : angle 3.01327 / 2.10 ( 30) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3378 Ramachandran restraints generated. 1689 Oldfield, 0 Emsley, 1689 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 23 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 23 time to evaluate : 0.548 Fit side-chains revert: symmetry clash REVERT: A 441 MET cc_start: 0.8380 (tpp) cc_final: 0.8159 (tpp) REVERT: A 498 MET cc_start: 0.8057 (tpt) cc_final: 0.7442 (tpt) REVERT: B 498 MET cc_start: 0.9318 (tpt) cc_final: 0.9048 (tpp) outliers start: 0 outliers final: 0 residues processed: 23 average time/residue: 0.0923 time to fit residues: 4.0849 Evaluate side-chains 22 residues out of total 1587 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 22 time to evaluate : 0.551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 11 optimal weight: 2.9990 chunk 38 optimal weight: 0.9990 chunk 103 optimal weight: 7.9990 chunk 25 optimal weight: 0.0870 chunk 109 optimal weight: 3.9990 chunk 138 optimal weight: 20.0000 chunk 131 optimal weight: 0.9980 chunk 57 optimal weight: 20.0000 chunk 44 optimal weight: 8.9990 chunk 66 optimal weight: 0.8980 chunk 158 optimal weight: 9.9990 overall best weight: 1.1962 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 600 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 673 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3258 r_free = 0.3258 target = 0.025412 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.2857 r_free = 0.2857 target = 0.019016 restraints weight = 261968.729| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.2884 r_free = 0.2884 target = 0.019491 restraints weight = 179881.939| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.2904 r_free = 0.2904 target = 0.019827 restraints weight = 138044.914| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.2917 r_free = 0.2917 target = 0.020053 restraints weight = 114657.915| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.2925 r_free = 0.2925 target = 0.020184 restraints weight = 100659.813| |-----------------------------------------------------------------------------| r_work (final): 0.2825 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.3147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 13147 Z= 0.101 Angle : 0.630 13.162 18005 Z= 0.298 Chirality : 0.043 0.276 2226 Planarity : 0.004 0.040 2303 Dihedral : 4.559 22.556 1772 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 14.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.76 % Favored : 91.24 % Rotamer: Outliers : 0.00 % Allowed : 0.38 % Favored : 99.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.65 (0.20), residues: 1689 helix: -1.32 (0.48), residues: 111 sheet: -1.37 (0.34), residues: 256 loop : -2.05 (0.17), residues: 1322 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG D 72 TYR 0.013 0.001 TYR A 684 PHE 0.016 0.001 PHE B 76 TRP 0.010 0.001 TRP D 31 HIS 0.005 0.001 HIS A 132 Details of bonding type rmsd/Z covalent geometry : bond 0.00217 / 0.10 (13099) covalent geometry : angle 0.61140 / 0.29 (17887) SS BOND : bond 0.00346 / 0.20 ( 26) SS BOND : angle 1.18740 / 0.82 ( 52) hydrogen bonds : bond 0.03300 / 2.27 ( 160) hydrogen bonds : angle 6.01519 / 4.31 ( 375) link_BETA1-4 : bond 0.00630 / 0.44 ( 12) link_BETA1-4 : angle 1.90918 / 1.21 ( 36) link_NAG-ASN : bond 0.00445 / 0.29 ( 10) link_NAG-ASN : angle 2.87439 / 2.00 ( 30) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2356.74 seconds wall clock time: 41 minutes 45.15 seconds (2505.15 seconds total)