Starting phenix.real_space_refine on Wed Sep 25 05:04:47 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi8_32527/09_2024/7wi8_32527.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi8_32527/09_2024/7wi8_32527.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.17 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi8_32527/09_2024/7wi8_32527.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi8_32527/09_2024/7wi8_32527.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi8_32527/09_2024/7wi8_32527.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi8_32527/09_2024/7wi8_32527.cif" } resolution = 4.17 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.014 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 104 atoms to isotropic. 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 50 5.16 5 C 5884 2.51 5 N 1600 2.21 5 O 1734 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 16 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 9268 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 4594 Number of conformers: 1 Conformer: "" Number of residues, atoms: 723, 4594 Classifications: {'peptide': 723} Incomplete info: {'truncation_to_alanine': 295} Link IDs: {'PTRANS': 28, 'TRANS': 694} Chain breaks: 5 Unresolved non-hydrogen bonds: 1171 Unresolved non-hydrogen angles: 1485 Unresolved non-hydrogen dihedrals: 987 Unresolved non-hydrogen chiralities: 84 Planarities with less than four sites: {'GLN:plan1': 14, 'HIS:plan': 3, 'TYR:plan': 16, 'ASN:plan1': 16, 'TRP:plan': 6, 'ASP:plan': 27, 'PHE:plan': 17, 'GLU:plan': 31, 'ARG:plan': 24} Unresolved non-hydrogen planarities: 711 Chain: "A" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 40 Unusual residues: {'NAG': 1, 'Z99': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Restraints were copied for chains: B Time building chain proxies: 9.29, per 1000 atoms: 1.00 Number of scatterers: 9268 At special positions: 0 Unit cell: (118.17, 87.87, 178.77, 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 50 16.00 O 1734 8.00 N 1600 7.00 C 5884 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=7, symmetry=0 Simple disulfide: pdb=" SG CYS A 240 " - pdb=" SG CYS A 527 " distance=2.04 Simple disulfide: pdb=" SG CYS A 412 " - pdb=" SG CYS A 419 " distance=2.02 Simple disulfide: pdb=" SG CYS A 509 " - pdb=" SG CYS A 528 " distance=2.03 Simple disulfide: pdb=" SG CYS A 513 " - pdb=" SG CYS A 531 " distance=2.03 Simple disulfide: pdb=" SG CYS A 534 " - pdb=" SG CYS A 546 " distance=2.03 Simple disulfide: pdb=" SG CYS A 549 " - pdb=" SG CYS A 562 " distance=2.03 Simple disulfide: pdb=" SG CYS A 641 " - pdb=" SG CYS A 730 " 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 NAG-ASN " NAG A 901 " - " ASN A 209 " " NAG B 901 " - " ASN B 209 " Time building additional restraints: 2.54 Conformation dependent library (CDL) restraints added in 1.4 seconds 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2732 Finding SS restraints... Secondary structure from input PDB file: 65 helices and 6 sheets defined 40.9% alpha, 6.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.04 Creating SS restraints... Processing helix chain 'A' and resid 65 through 80 removed outlier: 3.556A pdb=" N LEU A 69 " --> pdb=" O GLY A 65 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ILE A 76 " --> pdb=" O MET A 72 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLU A 78 " --> pdb=" O PHE A 74 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 114 removed outlier: 3.965A pdb=" N GLU A 107 " --> pdb=" O THR A 103 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLN A 108 " --> pdb=" O TYR A 104 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU A 110 " --> pdb=" O LEU A 106 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N GLU A 111 " --> pdb=" O GLU A 107 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N PHE A 112 " --> pdb=" O GLN A 108 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL A 113 " --> pdb=" O SER A 109 " (cutoff:3.500A) Processing helix chain 'A' and resid 150 through 155 removed outlier: 3.734A pdb=" N SER A 154 " --> pdb=" O TYR A 150 " (cutoff:3.500A) Processing helix chain 'A' and resid 200 through 203 Processing helix chain 'A' and resid 204 through 209 Processing helix chain 'A' and resid 222 through 232 removed outlier: 3.695A pdb=" N GLU A 228 " --> pdb=" O GLU A 224 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N GLN A 232 " --> pdb=" O GLU A 228 " (cutoff:3.500A) Processing helix chain 'A' and resid 278 through 280 No H-bonds generated for 'chain 'A' and resid 278 through 280' Processing helix chain 'A' and resid 281 through 286 removed outlier: 4.157A pdb=" N ILE A 285 " --> pdb=" O SER A 281 " (cutoff:3.500A) Processing helix chain 'A' and resid 287 through 292 removed outlier: 4.402A pdb=" N ALA A 291 " --> pdb=" O ALA A 287 " (cutoff:3.500A) Processing helix chain 'A' and resid 330 through 338 removed outlier: 4.098A pdb=" N ASP A 334 " --> pdb=" O VAL A 330 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG A 335 " --> pdb=" O ARG A 331 " (cutoff:3.500A) Processing helix chain 'A' and resid 350 through 360 removed outlier: 4.024A pdb=" N GLU A 356 " --> pdb=" O ARG A 352 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLN A 357 " --> pdb=" O ASP A 353 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N PHE A 359 " --> pdb=" O TRP A 355 " (cutoff:3.500A) Processing helix chain 'A' and resid 389 through 397 removed outlier: 3.517A pdb=" N VAL A 394 " --> pdb=" O ILE A 390 " (cutoff:3.500A) Processing helix chain 'A' and resid 397 through 406 removed outlier: 3.686A pdb=" N ALA A 401 " --> pdb=" O VAL A 397 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ALA A 403 " --> pdb=" O ALA A 399 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS A 406 " --> pdb=" O HIS A 402 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 411 Processing helix chain 'A' and resid 427 through 435 removed outlier: 3.545A pdb=" N LYS A 432 " --> pdb=" O LYS A 428 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ASP A 433 " --> pdb=" O LYS A 429 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N TYR A 434 " --> pdb=" O LEU A 430 " (cutoff:3.500A) Processing helix chain 'A' and resid 514 through 518 Processing helix chain 'A' and resid 578 through 589 removed outlier: 3.759A pdb=" N THR A 582 " --> pdb=" O ILE A 578 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N CYS A 585 " --> pdb=" O VAL A 581 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N LEU A 586 " --> pdb=" O THR A 582 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLY A 587 " --> pdb=" O ILE A 583 " (cutoff:3.500A) Processing helix chain 'A' and resid 589 through 595 removed outlier: 3.917A pdb=" N MET A 593 " --> pdb=" O MET A 589 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N VAL A 594 " --> pdb=" O CYS A 590 " (cutoff:3.500A) Processing helix chain 'A' and resid 614 through 619 Processing helix chain 'A' and resid 620 through 633 removed outlier: 3.845A pdb=" N LEU A 624 " --> pdb=" O PHE A 620 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR A 629 " --> pdb=" O SER A 625 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N PHE A 630 " --> pdb=" O TYR A 626 " (cutoff:3.500A) Processing helix chain 'A' and resid 637 through 646 removed outlier: 3.692A pdb=" N LEU A 646 " --> pdb=" O ALA A 642 " (cutoff:3.500A) Processing helix chain 'A' and resid 647 through 650 removed outlier: 3.959A pdb=" N SER A 650 " --> pdb=" O GLY A 647 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 647 through 650' Processing helix chain 'A' and resid 651 through 656 Processing helix chain 'A' and resid 656 through 667 removed outlier: 3.565A pdb=" N THR A 661 " --> pdb=" O SER A 657 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LYS A 662 " --> pdb=" O ALA A 658 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N CYS A 665 " --> pdb=" O THR A 661 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE A 666 " --> pdb=" O LYS A 662 " (cutoff:3.500A) Processing helix chain 'A' and resid 688 through 697 removed outlier: 3.845A pdb=" N CYS A 692 " --> pdb=" O VAL A 689 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLY A 694 " --> pdb=" O ILE A 691 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ILE A 696 " --> pdb=" O LEU A 693 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N LEU A 697 " --> pdb=" O GLY A 694 " (cutoff:3.500A) Processing helix chain 'A' and resid 698 through 708 removed outlier: 3.888A pdb=" N MET A 702 " --> pdb=" O VAL A 698 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N SER A 704 " --> pdb=" O ILE A 700 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TRP A 706 " --> pdb=" O MET A 702 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU A 707 " --> pdb=" O VAL A 703 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE A 708 " --> pdb=" O SER A 704 " (cutoff:3.500A) Processing helix chain 'A' and resid 733 through 741 removed outlier: 3.640A pdb=" N MET A 737 " --> pdb=" O LYS A 733 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU A 738 " --> pdb=" O ASP A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 741 through 748 removed outlier: 3.696A pdb=" N VAL A 745 " --> pdb=" O LEU A 741 " (cutoff:3.500A) Processing helix chain 'A' and resid 749 through 751 No H-bonds generated for 'chain 'A' and resid 749 through 751' Processing helix chain 'A' and resid 752 through 758 removed outlier: 3.881A pdb=" N PHE A 756 " --> pdb=" O THR A 752 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LYS A 757 " --> pdb=" O VAL A 753 " (cutoff:3.500A) Processing helix chain 'A' and resid 771 through 789 removed outlier: 3.950A pdb=" N TYR A 776 " --> pdb=" O GLY A 772 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ILE A 781 " --> pdb=" O THR A 777 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N LEU A 786 " --> pdb=" O TRP A 782 " (cutoff:3.500A) Proline residue: A 787 - end of helix Processing helix chain 'A' and resid 795 through 814 removed outlier: 4.405A pdb=" N THR A 802 " --> pdb=" O VAL A 798 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLY A 811 " --> pdb=" O VAL A 807 " (cutoff:3.500A) Processing helix chain 'A' and resid 814 through 820 removed outlier: 4.174A pdb=" N LEU A 818 " --> pdb=" O VAL A 814 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N PHE A 819 " --> pdb=" O LEU A 815 " (cutoff:3.500A) Processing helix chain 'B' and resid 65 through 80 removed outlier: 3.555A pdb=" N LEU B 69 " --> pdb=" O GLY B 65 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ILE B 76 " --> pdb=" O MET B 72 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU B 78 " --> pdb=" O PHE B 74 " (cutoff:3.500A) Processing helix chain 'B' and resid 101 through 114 removed outlier: 3.965A pdb=" N GLU B 107 " --> pdb=" O THR B 103 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLN B 108 " --> pdb=" O TYR B 104 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU B 110 " --> pdb=" O LEU B 106 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N GLU B 111 " --> pdb=" O GLU B 107 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N PHE B 112 " --> pdb=" O GLN B 108 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL B 113 " --> pdb=" O SER B 109 " (cutoff:3.500A) Processing helix chain 'B' and resid 150 through 155 removed outlier: 3.734A pdb=" N SER B 154 " --> pdb=" O TYR B 150 " (cutoff:3.500A) Processing helix chain 'B' and resid 200 through 203 Processing helix chain 'B' and resid 204 through 209 Processing helix chain 'B' and resid 222 through 232 removed outlier: 3.696A pdb=" N GLU B 228 " --> pdb=" O GLU B 224 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N GLN B 232 " --> pdb=" O GLU B 228 " (cutoff:3.500A) Processing helix chain 'B' and resid 278 through 280 No H-bonds generated for 'chain 'B' and resid 278 through 280' Processing helix chain 'B' and resid 281 through 286 removed outlier: 4.157A pdb=" N ILE B 285 " --> pdb=" O SER B 281 " (cutoff:3.500A) Processing helix chain 'B' and resid 287 through 292 removed outlier: 4.402A pdb=" N ALA B 291 " --> pdb=" O ALA B 287 " (cutoff:3.500A) Processing helix chain 'B' and resid 330 through 338 removed outlier: 4.099A pdb=" N ASP B 334 " --> pdb=" O VAL B 330 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG B 335 " --> pdb=" O ARG B 331 " (cutoff:3.500A) Processing helix chain 'B' and resid 350 through 360 removed outlier: 4.024A pdb=" N GLU B 356 " --> pdb=" O ARG B 352 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLN B 357 " --> pdb=" O ASP B 353 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N PHE B 359 " --> pdb=" O TRP B 355 " (cutoff:3.500A) Processing helix chain 'B' and resid 389 through 397 removed outlier: 3.517A pdb=" N VAL B 394 " --> pdb=" O ILE B 390 " (cutoff:3.500A) Processing helix chain 'B' and resid 397 through 406 removed outlier: 3.686A pdb=" N ALA B 401 " --> pdb=" O VAL B 397 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ALA B 403 " --> pdb=" O ALA B 399 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS B 406 " --> pdb=" O HIS B 402 " (cutoff:3.500A) Processing helix chain 'B' and resid 406 through 411 Processing helix chain 'B' and resid 427 through 435 removed outlier: 3.545A pdb=" N LYS B 432 " --> pdb=" O LYS B 428 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ASP B 433 " --> pdb=" O LYS B 429 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N TYR B 434 " --> pdb=" O LEU B 430 " (cutoff:3.500A) Processing helix chain 'B' and resid 514 through 518 Processing helix chain 'B' and resid 578 through 589 removed outlier: 3.759A pdb=" N THR B 582 " --> pdb=" O ILE B 578 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N CYS B 585 " --> pdb=" O VAL B 581 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N LEU B 586 " --> pdb=" O THR B 582 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLY B 587 " --> pdb=" O ILE B 583 " (cutoff:3.500A) Processing helix chain 'B' and resid 589 through 595 removed outlier: 3.917A pdb=" N MET B 593 " --> pdb=" O MET B 589 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL B 594 " --> pdb=" O CYS B 590 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 619 Processing helix chain 'B' and resid 620 through 633 removed outlier: 3.846A pdb=" N LEU B 624 " --> pdb=" O PHE B 620 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N THR B 629 " --> pdb=" O SER B 625 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N PHE B 630 " --> pdb=" O TYR B 626 " (cutoff:3.500A) Processing helix chain 'B' and resid 637 through 649 removed outlier: 3.693A pdb=" N LEU B 646 " --> pdb=" O ALA B 642 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU B 648 " --> pdb=" O ARG B 644 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLY B 649 " --> pdb=" O ARG B 645 " (cutoff:3.500A) Processing helix chain 'B' and resid 651 through 656 Processing helix chain 'B' and resid 656 through 667 removed outlier: 3.565A pdb=" N THR B 661 " --> pdb=" O SER B 657 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LYS B 662 " --> pdb=" O ALA B 658 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N CYS B 665 " --> pdb=" O THR B 661 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE B 666 " --> pdb=" O LYS B 662 " (cutoff:3.500A) Processing helix chain 'B' and resid 688 through 697 removed outlier: 3.846A pdb=" N CYS B 692 " --> pdb=" O VAL B 689 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLY B 694 " --> pdb=" O ILE B 691 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ILE B 696 " --> pdb=" O LEU B 693 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU B 697 " --> pdb=" O GLY B 694 " (cutoff:3.500A) Processing helix chain 'B' and resid 698 through 708 removed outlier: 3.889A pdb=" N MET B 702 " --> pdb=" O VAL B 698 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N SER B 704 " --> pdb=" O ILE B 700 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TRP B 706 " --> pdb=" O MET B 702 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU B 707 " --> pdb=" O VAL B 703 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE B 708 " --> pdb=" O SER B 704 " (cutoff:3.500A) Processing helix chain 'B' and resid 733 through 741 removed outlier: 3.640A pdb=" N MET B 737 " --> pdb=" O LYS B 733 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU B 738 " --> pdb=" O ASP B 734 " (cutoff:3.500A) Processing helix chain 'B' and resid 741 through 748 removed outlier: 3.695A pdb=" N VAL B 745 " --> pdb=" O LEU B 741 " (cutoff:3.500A) Processing helix chain 'B' and resid 749 through 751 No H-bonds generated for 'chain 'B' and resid 749 through 751' Processing helix chain 'B' and resid 752 through 758 removed outlier: 3.882A pdb=" N PHE B 756 " --> pdb=" O THR B 752 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LYS B 757 " --> pdb=" O VAL B 753 " (cutoff:3.500A) Processing helix chain 'B' and resid 771 through 789 removed outlier: 3.950A pdb=" N TYR B 776 " --> pdb=" O GLY B 772 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ILE B 781 " --> pdb=" O THR B 777 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N LEU B 786 " --> pdb=" O TRP B 782 " (cutoff:3.500A) Proline residue: B 787 - end of helix Processing helix chain 'B' and resid 795 through 814 removed outlier: 4.405A pdb=" N THR B 802 " --> pdb=" O VAL B 798 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N GLY B 811 " --> pdb=" O VAL B 807 " (cutoff:3.500A) Processing helix chain 'B' and resid 814 through 820 removed outlier: 4.174A pdb=" N LEU B 818 " --> pdb=" O VAL B 814 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N PHE B 819 " --> pdb=" O LEU B 815 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 33 through 35 removed outlier: 3.529A pdb=" N ILE A 33 " --> pdb=" O ILE A 95 " (cutoff:3.500A) removed outlier: 7.774A pdb=" N VAL A 40 " --> pdb=" O GLY A 144 " (cutoff:3.500A) removed outlier: 8.487A pdb=" N ILE A 146 " --> pdb=" O VAL A 40 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N GLY A 42 " --> pdb=" O ILE A 146 " (cutoff:3.500A) removed outlier: 8.082A pdb=" N ILE A 169 " --> pdb=" O ALA A 143 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N VAL A 145 " --> pdb=" O ILE A 169 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 240 through 246 removed outlier: 5.607A pdb=" N VAL A 213 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N THR A 243 " --> pdb=" O VAL A 213 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR A 215 " --> pdb=" O THR A 243 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU A 245 " --> pdb=" O THR A 215 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ALA A 217 " --> pdb=" O GLU A 245 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N TRP A 297 " --> pdb=" O ILE A 321 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N LEU A 323 " --> pdb=" O TRP A 297 " (cutoff:3.500A) removed outlier: 8.088A pdb=" N ALA A 299 " --> pdb=" O LEU A 323 " (cutoff:3.500A) removed outlier: 10.249A pdb=" N LEU A 325 " --> pdb=" O ALA A 299 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N TYR A 466 " --> pdb=" O HIS A 485 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N HIS A 485 " --> pdb=" O TYR A 466 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N VAL A 468 " --> pdb=" O VAL A 483 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N HIS A 485 " --> pdb=" O SER A 491 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 538 through 539 Processing sheet with id=AA4, first strand: chain 'B' and resid 33 through 35 removed outlier: 3.530A pdb=" N ILE B 33 " --> pdb=" O ILE B 95 " (cutoff:3.500A) removed outlier: 7.774A pdb=" N VAL B 40 " --> pdb=" O GLY B 144 " (cutoff:3.500A) removed outlier: 8.487A pdb=" N ILE B 146 " --> pdb=" O VAL B 40 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N GLY B 42 " --> pdb=" O ILE B 146 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N ILE B 169 " --> pdb=" O ALA B 143 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N VAL B 145 " --> pdb=" O ILE B 169 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 240 through 246 removed outlier: 5.607A pdb=" N VAL B 213 " --> pdb=" O ILE B 241 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N THR B 243 " --> pdb=" O VAL B 213 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR B 215 " --> pdb=" O THR B 243 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU B 245 " --> pdb=" O THR B 215 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ALA B 217 " --> pdb=" O GLU B 245 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N TRP B 297 " --> pdb=" O ILE B 321 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N LEU B 323 " --> pdb=" O TRP B 297 " (cutoff:3.500A) removed outlier: 8.088A pdb=" N ALA B 299 " --> pdb=" O LEU B 323 " (cutoff:3.500A) removed outlier: 10.250A pdb=" N LEU B 325 " --> pdb=" O ALA B 299 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N TYR B 466 " --> pdb=" O HIS B 485 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N HIS B 485 " --> pdb=" O TYR B 466 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N VAL B 468 " --> pdb=" O VAL B 483 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N HIS B 485 " --> pdb=" O SER B 491 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 538 through 539 253 hydrogen bonds defined for protein. 711 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: 2.66 Time building geometry restraints manager: 2.92 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: 3081 1.34 - 1.46: 2061 1.46 - 1.58: 4232 1.58 - 1.70: 2 1.70 - 1.82: 60 Bond restraints: 9436 Sorted by residual: bond pdb=" CAT Z99 A 902 " pdb=" OAP Z99 A 902 " ideal model delta sigma weight residual 1.364 1.483 -0.119 2.00e-02 2.50e+03 3.54e+01 bond pdb=" CAT Z99 B 902 " pdb=" OAP Z99 B 902 " ideal model delta sigma weight residual 1.364 1.482 -0.118 2.00e-02 2.50e+03 3.49e+01 bond pdb=" CAS Z99 B 902 " pdb=" OAP Z99 B 902 " ideal model delta sigma weight residual 1.369 1.485 -0.116 2.00e-02 2.50e+03 3.36e+01 bond pdb=" CAS Z99 A 902 " pdb=" OAP Z99 A 902 " ideal model delta sigma weight residual 1.369 1.484 -0.115 2.00e-02 2.50e+03 3.33e+01 bond pdb=" CAN Z99 B 902 " pdb=" CAW Z99 B 902 " ideal model delta sigma weight residual 1.543 1.612 -0.069 2.00e-02 2.50e+03 1.18e+01 ... (remaining 9431 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.90: 12280 1.90 - 3.80: 588 3.80 - 5.70: 88 5.70 - 7.60: 39 7.60 - 9.50: 17 Bond angle restraints: 13012 Sorted by residual: angle pdb=" C LYS A 822 " pdb=" N VAL A 823 " pdb=" CA VAL A 823 " ideal model delta sigma weight residual 121.70 128.62 -6.92 1.80e+00 3.09e-01 1.48e+01 angle pdb=" C LEU A 728 " pdb=" N LYS A 729 " pdb=" CA LYS A 729 " ideal model delta sigma weight residual 121.54 128.86 -7.32 1.91e+00 2.74e-01 1.47e+01 angle pdb=" C LEU B 728 " pdb=" N LYS B 729 " pdb=" CA LYS B 729 " ideal model delta sigma weight residual 121.54 128.84 -7.30 1.91e+00 2.74e-01 1.46e+01 angle pdb=" C LYS B 822 " pdb=" N VAL B 823 " pdb=" CA VAL B 823 " ideal model delta sigma weight residual 121.70 128.57 -6.87 1.80e+00 3.09e-01 1.46e+01 angle pdb=" N ILE A 771 " pdb=" CA ILE A 771 " pdb=" C ILE A 771 " ideal model delta sigma weight residual 112.96 109.27 3.69 1.00e+00 1.00e+00 1.36e+01 ... (remaining 13007 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 19.94: 5187 19.94 - 39.87: 318 39.87 - 59.81: 49 59.81 - 79.74: 16 79.74 - 99.68: 3 Dihedral angle restraints: 5573 sinusoidal: 1373 harmonic: 4200 Sorted by residual: dihedral pdb=" CA GLY B 476 " pdb=" C GLY B 476 " pdb=" N LYS B 477 " pdb=" CA LYS B 477 " ideal model delta harmonic sigma weight residual 180.00 151.40 28.60 0 5.00e+00 4.00e-02 3.27e+01 dihedral pdb=" CA GLY A 476 " pdb=" C GLY A 476 " pdb=" N LYS A 477 " pdb=" CA LYS A 477 " ideal model delta harmonic sigma weight residual 180.00 151.41 28.59 0 5.00e+00 4.00e-02 3.27e+01 dihedral pdb=" CA ILE A 239 " pdb=" C ILE A 239 " pdb=" N CYS A 240 " pdb=" CA CYS A 240 " ideal model delta harmonic sigma weight residual 180.00 -152.39 -27.61 0 5.00e+00 4.00e-02 3.05e+01 ... (remaining 5570 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.076: 1390 0.076 - 0.152: 224 0.152 - 0.229: 14 0.229 - 0.305: 6 0.305 - 0.381: 4 Chirality restraints: 1638 Sorted by residual: chirality pdb=" CAY Z99 A 902 " pdb=" CAN Z99 A 902 " pdb=" CAR Z99 A 902 " pdb=" CAZ Z99 A 902 " both_signs ideal model delta sigma weight residual False -2.97 -2.59 -0.38 2.00e-01 2.50e+01 3.63e+00 chirality pdb=" CAY Z99 B 902 " pdb=" CAN Z99 B 902 " pdb=" CAR Z99 B 902 " pdb=" CAZ Z99 B 902 " both_signs ideal model delta sigma weight residual False -2.97 -2.59 -0.38 2.00e-01 2.50e+01 3.59e+00 chirality pdb=" CAZ Z99 A 902 " pdb=" CAO Z99 A 902 " pdb=" CAX Z99 A 902 " pdb=" CAY Z99 A 902 " both_signs ideal model delta sigma weight residual True 2.39 -2.72 -0.33 2.00e-01 2.50e+01 2.79e+00 ... (remaining 1635 not shown) Planarity restraints: 1704 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TRP B 554 " 0.042 5.00e-02 4.00e+02 6.30e-02 6.35e+00 pdb=" N PRO B 555 " -0.109 5.00e-02 4.00e+02 pdb=" CA PRO B 555 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO B 555 " 0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP A 554 " -0.042 5.00e-02 4.00e+02 6.27e-02 6.28e+00 pdb=" N PRO A 555 " 0.108 5.00e-02 4.00e+02 pdb=" CA PRO A 555 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO A 555 " -0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ILE A 146 " -0.012 2.00e-02 2.50e+03 2.39e-02 5.73e+00 pdb=" C ILE A 146 " 0.041 2.00e-02 2.50e+03 pdb=" O ILE A 146 " -0.016 2.00e-02 2.50e+03 pdb=" N GLY A 147 " -0.014 2.00e-02 2.50e+03 ... (remaining 1701 not shown) Histogram of nonbonded interaction distances: 2.02 - 2.60: 87 2.60 - 3.17: 7728 3.17 - 3.75: 14034 3.75 - 4.32: 17188 4.32 - 4.90: 27158 Nonbonded interactions: 66195 Sorted by model distance: nonbonded pdb=" SG CYS B 412 " pdb=" SG CYS B 419 " model vdw 2.021 3.760 nonbonded pdb=" SG CYS B 513 " pdb=" SG CYS B 531 " model vdw 2.028 3.760 nonbonded pdb=" SG CYS B 549 " pdb=" SG CYS B 562 " model vdw 2.029 3.760 nonbonded pdb=" SG CYS B 534 " pdb=" SG CYS B 546 " model vdw 2.031 3.760 nonbonded pdb=" SG CYS B 641 " pdb=" SG CYS B 730 " model vdw 2.032 3.760 ... (remaining 66190 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' selection = chain 'B' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 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: 0.010 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.150 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.060 Construct map_model_manager: 0.010 Extract box with map and model: 0.390 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 28.000 Find NCS groups from input model: 0.250 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.860 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7773 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 : 0.008 0.119 9436 Z= 0.513 Angle : 1.003 9.504 13012 Z= 0.540 Chirality : 0.060 0.381 1638 Planarity : 0.006 0.063 1702 Dihedral : 14.718 99.676 2820 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 5.40 Ramachandran Plot: Outliers : 0.14 % Allowed : 14.21 % Favored : 85.65 % Rotamer: Outliers : 1.22 % Allowed : 17.89 % Favored : 80.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.88 (0.16), residues: 1422 helix: -4.77 (0.09), residues: 428 sheet: -3.93 (0.37), residues: 108 loop : -3.62 (0.17), residues: 886 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP B 210 HIS 0.003 0.001 HIS A 94 PHE 0.021 0.002 PHE A 456 TYR 0.025 0.003 TYR A 434 ARG 0.003 0.000 ARG B 162 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 53 time to evaluate : 0.935 Fit side-chains REVERT: A 391 MET cc_start: 0.7130 (tmm) cc_final: 0.6911 (tmm) outliers start: 8 outliers final: 0 residues processed: 61 average time/residue: 0.1515 time to fit residues: 15.1591 Evaluate side-chains 49 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 49 time to evaluate : 0.999 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 121 optimal weight: 0.2980 chunk 109 optimal weight: 0.6980 chunk 60 optimal weight: 0.0010 chunk 37 optimal weight: 0.8980 chunk 73 optimal weight: 0.6980 chunk 58 optimal weight: 30.0000 chunk 112 optimal weight: 3.9990 chunk 43 optimal weight: 9.9990 chunk 68 optimal weight: 4.9990 chunk 84 optimal weight: 0.9980 chunk 130 optimal weight: 30.0000 overall best weight: 0.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 156 GLN B 156 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7604 moved from start: 0.1878 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 9436 Z= 0.143 Angle : 0.606 6.213 13012 Z= 0.318 Chirality : 0.043 0.163 1638 Planarity : 0.004 0.045 1702 Dihedral : 8.950 100.333 1580 Min Nonbonded Distance : 2.584 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.48 % Favored : 89.52 % Rotamer: Outliers : 0.00 % Allowed : 6.12 % Favored : 93.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.01 (0.18), residues: 1422 helix: -3.52 (0.15), residues: 496 sheet: -3.57 (0.38), residues: 108 loop : -3.27 (0.19), residues: 818 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 529 HIS 0.001 0.000 HIS A 402 PHE 0.015 0.001 PHE A 112 TYR 0.012 0.001 TYR B 434 ARG 0.003 0.000 ARG B 162 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 68 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 68 time to evaluate : 1.244 Fit side-chains revert: symmetry clash REVERT: A 169 ILE cc_start: 0.8484 (mp) cc_final: 0.8272 (mm) outliers start: 0 outliers final: 0 residues processed: 68 average time/residue: 0.1515 time to fit residues: 17.2838 Evaluate side-chains 44 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 44 time to evaluate : 1.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 72 optimal weight: 10.0000 chunk 40 optimal weight: 8.9990 chunk 108 optimal weight: 3.9990 chunk 89 optimal weight: 10.0000 chunk 36 optimal weight: 10.0000 chunk 131 optimal weight: 9.9990 chunk 141 optimal weight: 5.9990 chunk 116 optimal weight: 0.0370 chunk 129 optimal weight: 9.9990 chunk 44 optimal weight: 0.0050 chunk 105 optimal weight: 20.0000 overall best weight: 3.8078 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 498 HIS B 498 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7767 moved from start: 0.1990 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 9436 Z= 0.405 Angle : 0.719 6.613 13012 Z= 0.378 Chirality : 0.048 0.160 1638 Planarity : 0.005 0.053 1702 Dihedral : 8.960 100.961 1580 Min Nonbonded Distance : 2.550 Molprobity Statistics. All-atom Clashscore : 10.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.56 % Favored : 85.44 % Rotamer: Outliers : 0.31 % Allowed : 6.73 % Favored : 92.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.66 (0.19), residues: 1422 helix: -2.84 (0.19), residues: 514 sheet: -3.34 (0.43), residues: 88 loop : -3.36 (0.19), residues: 820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.003 TRP B 303 HIS 0.010 0.002 HIS B 498 PHE 0.019 0.002 PHE A 456 TYR 0.028 0.002 TYR A 434 ARG 0.008 0.001 ARG B 189 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 54 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 52 time to evaluate : 1.032 Fit side-chains REVERT: A 480 TYR cc_start: 0.7483 (OUTLIER) cc_final: 0.6706 (m-80) REVERT: B 480 TYR cc_start: 0.7533 (OUTLIER) cc_final: 0.6619 (m-80) outliers start: 2 outliers final: 0 residues processed: 54 average time/residue: 0.1552 time to fit residues: 13.7761 Evaluate side-chains 45 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 43 time to evaluate : 1.005 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 129 optimal weight: 10.0000 chunk 98 optimal weight: 0.0770 chunk 67 optimal weight: 7.9990 chunk 14 optimal weight: 5.9990 chunk 62 optimal weight: 20.0000 chunk 87 optimal weight: 6.9990 chunk 131 optimal weight: 10.0000 chunk 139 optimal weight: 20.0000 chunk 68 optimal weight: 9.9990 chunk 124 optimal weight: 30.0000 chunk 37 optimal weight: 0.3980 overall best weight: 4.2944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7795 moved from start: 0.2270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.056 9436 Z= 0.438 Angle : 0.736 6.930 13012 Z= 0.387 Chirality : 0.049 0.172 1638 Planarity : 0.005 0.061 1702 Dihedral : 8.738 98.526 1580 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 11.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 16.81 % Favored : 83.19 % Rotamer: Outliers : 0.00 % Allowed : 5.66 % Favored : 94.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.41 (0.20), residues: 1422 helix: -2.52 (0.20), residues: 512 sheet: -3.10 (0.47), residues: 88 loop : -3.32 (0.20), residues: 822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.003 TRP B 303 HIS 0.003 0.001 HIS A 402 PHE 0.019 0.002 PHE A 440 TYR 0.027 0.003 TYR B 434 ARG 0.009 0.001 ARG A 644 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 50 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 50 time to evaluate : 1.119 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 50 average time/residue: 0.1629 time to fit residues: 13.3683 Evaluate side-chains 42 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 42 time to evaluate : 0.993 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 115 optimal weight: 30.0000 chunk 79 optimal weight: 0.5980 chunk 2 optimal weight: 0.6980 chunk 103 optimal weight: 0.6980 chunk 57 optimal weight: 9.9990 chunk 118 optimal weight: 30.0000 chunk 96 optimal weight: 0.4980 chunk 0 optimal weight: 8.9990 chunk 71 optimal weight: 10.0000 chunk 124 optimal weight: 30.0000 chunk 35 optimal weight: 5.9990 overall best weight: 1.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 GLN B 108 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7686 moved from start: 0.2543 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 9436 Z= 0.204 Angle : 0.590 6.282 13012 Z= 0.311 Chirality : 0.044 0.159 1638 Planarity : 0.004 0.037 1702 Dihedral : 7.875 96.034 1580 Min Nonbonded Distance : 2.552 Molprobity Statistics. All-atom Clashscore : 8.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.22 % Favored : 86.78 % Rotamer: Outliers : 0.00 % Allowed : 5.20 % Favored : 94.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.97 (0.21), residues: 1422 helix: -2.01 (0.22), residues: 510 sheet: -3.29 (0.41), residues: 108 loop : -3.07 (0.21), residues: 804 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 303 HIS 0.002 0.001 HIS A 405 PHE 0.019 0.001 PHE A 471 TYR 0.018 0.002 TYR B 434 ARG 0.006 0.001 ARG B 644 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 65 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 65 time to evaluate : 1.040 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 65 average time/residue: 0.1856 time to fit residues: 18.3101 Evaluate side-chains 47 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 47 time to evaluate : 1.025 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 46 optimal weight: 50.0000 chunk 125 optimal weight: 7.9990 chunk 27 optimal weight: 0.2980 chunk 81 optimal weight: 1.9990 chunk 34 optimal weight: 0.5980 chunk 139 optimal weight: 3.9990 chunk 115 optimal weight: 10.0000 chunk 64 optimal weight: 6.9990 chunk 11 optimal weight: 3.9990 chunk 73 optimal weight: 0.7980 chunk 134 optimal weight: 20.0000 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7672 moved from start: 0.2736 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 9436 Z= 0.201 Angle : 0.594 5.762 13012 Z= 0.312 Chirality : 0.044 0.166 1638 Planarity : 0.004 0.038 1702 Dihedral : 7.695 96.189 1580 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 8.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.59 % Favored : 87.41 % Rotamer: Outliers : 0.00 % Allowed : 4.28 % Favored : 95.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.69 (0.21), residues: 1422 helix: -1.86 (0.22), residues: 526 sheet: -3.13 (0.41), residues: 108 loop : -2.84 (0.21), residues: 788 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 529 HIS 0.002 0.000 HIS A 402 PHE 0.012 0.001 PHE B 456 TYR 0.018 0.002 TYR B 434 ARG 0.008 0.001 ARG A 644 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 56 time to evaluate : 1.093 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 56 average time/residue: 0.1575 time to fit residues: 14.6110 Evaluate side-chains 48 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 48 time to evaluate : 1.075 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 15 optimal weight: 5.9990 chunk 79 optimal weight: 0.0020 chunk 101 optimal weight: 0.0470 chunk 78 optimal weight: 2.9990 chunk 117 optimal weight: 7.9990 chunk 77 optimal weight: 3.9990 chunk 138 optimal weight: 40.0000 chunk 86 optimal weight: 2.9990 chunk 84 optimal weight: 0.8980 chunk 64 optimal weight: 20.0000 chunk 85 optimal weight: 0.9980 overall best weight: 0.9888 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7617 moved from start: 0.2990 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 9436 Z= 0.156 Angle : 0.575 6.650 13012 Z= 0.298 Chirality : 0.043 0.179 1638 Planarity : 0.004 0.044 1702 Dihedral : 7.362 95.936 1580 Min Nonbonded Distance : 2.539 Molprobity Statistics. All-atom Clashscore : 7.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.81 % Favored : 88.19 % Rotamer: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.41 (0.21), residues: 1422 helix: -1.64 (0.22), residues: 526 sheet: -2.95 (0.42), residues: 112 loop : -2.66 (0.21), residues: 784 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 529 HIS 0.002 0.001 HIS A 402 PHE 0.020 0.001 PHE A 471 TYR 0.013 0.001 TYR B 434 ARG 0.007 0.001 ARG A 644 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 63 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 63 time to evaluate : 1.016 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 63 average time/residue: 0.1518 time to fit residues: 15.5420 Evaluate side-chains 47 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 47 time to evaluate : 1.078 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 55 optimal weight: 9.9990 chunk 82 optimal weight: 0.9980 chunk 41 optimal weight: 9.9990 chunk 27 optimal weight: 10.0000 chunk 26 optimal weight: 3.9990 chunk 88 optimal weight: 7.9990 chunk 94 optimal weight: 0.9990 chunk 68 optimal weight: 0.0040 chunk 12 optimal weight: 1.9990 chunk 109 optimal weight: 1.9990 chunk 126 optimal weight: 5.9990 overall best weight: 1.1998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7623 moved from start: 0.3166 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 9436 Z= 0.169 Angle : 0.576 6.185 13012 Z= 0.297 Chirality : 0.044 0.164 1638 Planarity : 0.004 0.042 1702 Dihedral : 7.320 95.702 1580 Min Nonbonded Distance : 2.576 Molprobity Statistics. All-atom Clashscore : 8.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.46 % Favored : 88.54 % Rotamer: Outliers : 0.00 % Allowed : 1.38 % Favored : 98.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.20 (0.22), residues: 1422 helix: -1.47 (0.23), residues: 532 sheet: -2.80 (0.43), residues: 112 loop : -2.55 (0.22), residues: 778 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 529 HIS 0.001 0.000 HIS A 498 PHE 0.010 0.001 PHE A 456 TYR 0.015 0.002 TYR B 434 ARG 0.006 0.001 ARG B 162 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 58 time to evaluate : 1.102 Fit side-chains REVERT: B 648 LEU cc_start: 0.8786 (tp) cc_final: 0.8470 (pt) outliers start: 0 outliers final: 0 residues processed: 58 average time/residue: 0.1177 time to fit residues: 12.6370 Evaluate side-chains 47 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 47 time to evaluate : 1.044 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 132 optimal weight: 6.9990 chunk 121 optimal weight: 30.0000 chunk 129 optimal weight: 8.9990 chunk 77 optimal weight: 2.9990 chunk 56 optimal weight: 7.9990 chunk 101 optimal weight: 7.9990 chunk 39 optimal weight: 6.9990 chunk 116 optimal weight: 3.9990 chunk 122 optimal weight: 3.9990 chunk 128 optimal weight: 9.9990 chunk 84 optimal weight: 0.3980 overall best weight: 3.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 402 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7747 moved from start: 0.2971 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.052 9436 Z= 0.388 Angle : 0.705 6.174 13012 Z= 0.369 Chirality : 0.049 0.207 1638 Planarity : 0.005 0.040 1702 Dihedral : 8.220 95.567 1580 Min Nonbonded Distance : 2.535 Molprobity Statistics. All-atom Clashscore : 10.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.91 % Favored : 85.09 % Rotamer: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.32 (0.22), residues: 1422 helix: -1.57 (0.23), residues: 532 sheet: -2.65 (0.45), residues: 108 loop : -2.66 (0.22), residues: 782 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP A 486 HIS 0.004 0.001 HIS A 498 PHE 0.029 0.002 PHE B 471 TYR 0.030 0.003 TYR B 434 ARG 0.007 0.001 ARG B 162 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 53 time to evaluate : 1.072 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 53 average time/residue: 0.1213 time to fit residues: 11.8686 Evaluate side-chains 46 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 46 time to evaluate : 1.383 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 136 optimal weight: 20.0000 chunk 83 optimal weight: 3.9990 chunk 64 optimal weight: 20.0000 chunk 95 optimal weight: 0.9980 chunk 143 optimal weight: 20.0000 chunk 132 optimal weight: 7.9990 chunk 114 optimal weight: 0.9980 chunk 11 optimal weight: 0.8980 chunk 88 optimal weight: 0.8980 chunk 70 optimal weight: 9.9990 chunk 90 optimal weight: 0.8980 overall best weight: 0.9380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7624 moved from start: 0.3281 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 9436 Z= 0.160 Angle : 0.578 6.130 13012 Z= 0.299 Chirality : 0.043 0.163 1638 Planarity : 0.004 0.041 1702 Dihedral : 7.328 95.139 1580 Min Nonbonded Distance : 2.587 Molprobity Statistics. All-atom Clashscore : 7.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.97 % Favored : 89.03 % Rotamer: Outliers : 0.00 % Allowed : 0.76 % Favored : 99.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.10 (0.22), residues: 1422 helix: -1.39 (0.23), residues: 532 sheet: -2.62 (0.43), residues: 112 loop : -2.51 (0.22), residues: 778 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP B 529 HIS 0.002 0.001 HIS B 498 PHE 0.026 0.001 PHE B 471 TYR 0.013 0.001 TYR A 480 ARG 0.006 0.001 ARG B 162 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2844 Ramachandran restraints generated. 1422 Oldfield, 0 Emsley, 1422 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 58 time to evaluate : 1.045 Fit side-chains REVERT: B 648 LEU cc_start: 0.8725 (tp) cc_final: 0.8460 (pt) outliers start: 0 outliers final: 0 residues processed: 58 average time/residue: 0.1197 time to fit residues: 12.8379 Evaluate side-chains 49 residues out of total 1256 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 49 time to evaluate : 0.943 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 121 optimal weight: 30.0000 chunk 34 optimal weight: 9.9990 chunk 105 optimal weight: 0.8980 chunk 16 optimal weight: 5.9990 chunk 31 optimal weight: 0.6980 chunk 114 optimal weight: 0.6980 chunk 47 optimal weight: 0.0020 chunk 117 optimal weight: 10.0000 chunk 14 optimal weight: 0.8980 chunk 21 optimal weight: 8.9990 chunk 100 optimal weight: 9.9990 overall best weight: 0.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.096315 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3433 r_free = 0.3433 target = 0.075251 restraints weight = 33307.880| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.072898 restraints weight = 34119.892| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.073636 restraints weight = 35860.880| |-----------------------------------------------------------------------------| r_work (final): 0.3342 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3342 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3342 r_free = 0.3342 target_work(ls_wunit_k1) = 0.071 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3340 r_free = 0.3340 target_work(ls_wunit_k1) = 0.071 | | occupancies: max = 1.00 min = 1.00 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3340 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7552 moved from start: 0.3590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 9436 Z= 0.134 Angle : 0.548 6.144 13012 Z= 0.280 Chirality : 0.043 0.276 1638 Planarity : 0.004 0.044 1702 Dihedral : 6.971 96.666 1580 Min Nonbonded Distance : 2.586 Molprobity Statistics. All-atom Clashscore : 7.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.92 % Favored : 90.08 % Rotamer: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.79 (0.22), residues: 1422 helix: -1.06 (0.24), residues: 514 sheet: -2.26 (0.45), residues: 112 loop : -2.40 (0.22), residues: 796 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 529 HIS 0.001 0.000 HIS A 402 PHE 0.017 0.001 PHE A 471 TYR 0.011 0.001 TYR B 480 ARG 0.005 0.001 ARG B 162 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1595.58 seconds wall clock time: 29 minutes 26.25 seconds (1766.25 seconds total)