Starting phenix.real_space_refine on Sun May 11 11:41:57 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8eij_28158/05_2025/8eij_28158.cif Found real_map, /net/cci-nas-00/data/ceres_data/8eij_28158/05_2025/8eij_28158.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.34 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8eij_28158/05_2025/8eij_28158.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8eij_28158/05_2025/8eij_28158.map" model { file = "/net/cci-nas-00/data/ceres_data/8eij_28158/05_2025/8eij_28158.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8eij_28158/05_2025/8eij_28158.cif" } resolution = 3.34 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= 0.023 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 6 6.06 5 S 67 5.16 5 C 4981 2.51 5 N 1358 2.21 5 O 1401 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 7813 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 3290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3290 Classifications: {'peptide': 430} Incomplete info: {'truncation_to_alanine': 35} Link IDs: {'PCIS': 2, 'PTRANS': 18, 'TRANS': 409} Chain breaks: 1 Unresolved non-hydrogen bonds: 142 Unresolved non-hydrogen angles: 167 Unresolved non-hydrogen dihedrals: 117 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 6, 'ASN:plan1': 3, 'ARG:plan': 7, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 83 Chain: "B" Number of atoms: 3374 Number of conformers: 1 Conformer: "" Number of residues, atoms: 434, 3374 Classifications: {'peptide': 434} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'PCIS': 2, 'PTRANS': 18, 'TRANS': 413} Chain breaks: 1 Unresolved non-hydrogen bonds: 94 Unresolved non-hydrogen angles: 111 Unresolved non-hydrogen dihedrals: 77 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 9, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 58 Chain: "D" Number of atoms: 1091 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1091 Classifications: {'peptide': 151} Incomplete info: {'truncation_to_alanine': 38} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 141} Chain breaks: 4 Unresolved non-hydrogen bonds: 149 Unresolved non-hydrogen angles: 182 Unresolved non-hydrogen dihedrals: 124 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {'ASP:plan': 3, 'TYR:plan': 2, 'ASN:plan1': 2, 'HIS:plan': 1, 'GLU:plan': 5, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 79 Chain: "A" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 29 Unusual residues: {' ZN': 3} Classifications: {'peptide': 1, 'undetermined': 3} Link IDs: {None: 3} Chain: "B" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 29 Unusual residues: {' ZN': 3} Classifications: {'peptide': 1, 'undetermined': 3} Link IDs: {None: 3} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 135 SG CYS A 435 26.424 27.415 32.413 1.00178.98 S ATOM 155 SG CYS A 438 25.215 31.209 31.853 1.00187.35 S ATOM 285 SG CYS A 455 28.546 30.007 30.785 1.00177.92 S ATOM 307 SG CYS A 458 27.548 30.039 34.660 1.00170.71 S ATOM 486 SG CYS A 478 22.876 28.790 44.559 1.00175.25 S ATOM 506 SG CYS A 481 22.882 30.984 41.410 1.00178.78 S ATOM 634 SG CYS A 500 20.007 31.376 43.847 1.00186.48 S ATOM 656 SG CYS A 503 20.370 28.301 41.694 1.00188.66 S ATOM 562 SG CYS A 490 22.405 22.242 56.090 1.00184.01 S ATOM 594 SG CYS A 495 26.004 21.481 55.050 1.00179.16 S ATOM 802 SG CYS A 524 23.099 20.593 52.676 1.00185.18 S ATOM 828 SG CYS A 527 23.780 18.623 55.673 1.00186.73 S ATOM 3452 SG CYS B 435 62.529 63.225 118.249 1.00149.11 S ATOM 3472 SG CYS B 438 60.666 66.486 118.207 1.00153.62 S ATOM 3599 SG CYS B 455 58.974 63.401 119.750 1.00139.43 S ATOM 3621 SG CYS B 458 59.431 63.631 116.053 1.00135.76 S ATOM 3803 SG CYS B 478 63.011 64.741 105.525 1.00146.43 S ATOM 3823 SG CYS B 481 61.056 66.889 107.659 1.00161.00 S ATOM 3961 SG CYS B 500 63.713 68.585 105.341 1.00161.15 S ATOM 3983 SG CYS B 503 64.726 66.837 108.382 1.00155.41 S ATOM 3888 SG CYS B 490 71.769 59.476 96.562 1.00153.98 S ATOM 3921 SG CYS B 495 70.391 56.345 98.327 1.00159.43 S ATOM 4122 SG CYS B 524 72.350 58.893 100.342 1.00153.71 S ATOM 4148 SG CYS B 527 74.107 56.682 98.006 1.00159.17 S Time building chain proxies: 5.35, per 1000 atoms: 0.68 Number of scatterers: 7813 At special positions: 0 Unit cell: (91.3, 84.7, 135.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 6 29.99 S 67 16.00 O 1401 8.00 N 1358 7.00 C 4981 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.94 Conformation dependent library (CDL) restraints added in 906.5 milliseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A 902 " pdb="ZN ZN A 902 " - pdb=" SG CYS A 435 " pdb="ZN ZN A 902 " - pdb=" SG CYS A 455 " pdb="ZN ZN A 902 " - pdb=" SG CYS A 458 " pdb="ZN ZN A 902 " - pdb=" SG CYS A 438 " pdb=" ZN A 903 " pdb="ZN ZN A 903 " - pdb=" SG CYS A 503 " pdb="ZN ZN A 903 " - pdb=" SG CYS A 481 " pdb="ZN ZN A 903 " - pdb=" SG CYS A 500 " pdb="ZN ZN A 903 " - pdb=" SG CYS A 478 " pdb=" ZN A 904 " pdb="ZN ZN A 904 " - pdb=" SG CYS A 527 " pdb="ZN ZN A 904 " - pdb=" SG CYS A 495 " pdb="ZN ZN A 904 " - pdb=" SG CYS A 524 " pdb="ZN ZN A 904 " - pdb=" SG CYS A 490 " pdb=" ZN B 902 " pdb="ZN ZN B 902 " - pdb=" SG CYS B 458 " pdb="ZN ZN B 902 " - pdb=" SG CYS B 438 " pdb="ZN ZN B 902 " - pdb=" SG CYS B 455 " pdb="ZN ZN B 902 " - pdb=" SG CYS B 435 " pdb=" ZN B 903 " pdb="ZN ZN B 903 " - pdb=" SG CYS B 481 " pdb="ZN ZN B 903 " - pdb=" SG CYS B 503 " pdb="ZN ZN B 903 " - pdb=" SG CYS B 478 " pdb="ZN ZN B 903 " - pdb=" SG CYS B 500 " pdb=" ZN B 904 " pdb="ZN ZN B 904 " - pdb=" SG CYS B 524 " pdb="ZN ZN B 904 " - pdb=" SG CYS B 527 " pdb="ZN ZN B 904 " - pdb=" SG CYS B 495 " pdb="ZN ZN B 904 " - pdb=" SG CYS B 490 " Number of angles added : 36 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1882 Finding SS restraints... Secondary structure from input PDB file: 46 helices and 7 sheets defined 38.6% alpha, 6.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.78 Creating SS restraints... Processing helix chain 'A' and resid 416 through 425 removed outlier: 3.807A pdb=" N MET A 420 " --> pdb=" O SER A 416 " (cutoff:3.500A) Processing helix chain 'A' and resid 430 through 434 removed outlier: 3.854A pdb=" N ASP A 433 " --> pdb=" O SER A 430 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 466 removed outlier: 3.619A pdb=" N ASP A 460 " --> pdb=" O GLN A 456 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N ARG A 461 " --> pdb=" O THR A 457 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE A 462 " --> pdb=" O CYS A 458 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N PHE A 466 " --> pdb=" O PHE A 462 " (cutoff:3.500A) Processing helix chain 'A' and resid 501 through 508 removed outlier: 4.486A pdb=" N GLU A 505 " --> pdb=" O VAL A 501 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL A 506 " --> pdb=" O GLU A 502 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU A 507 " --> pdb=" O CYS A 503 " (cutoff:3.500A) Processing helix chain 'A' and resid 512 through 519 removed outlier: 3.667A pdb=" N ALA A 516 " --> pdb=" O THR A 512 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LYS A 517 " --> pdb=" O ALA A 513 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LEU A 518 " --> pdb=" O ALA A 514 " (cutoff:3.500A) Processing helix chain 'A' and resid 541 through 552 removed outlier: 4.375A pdb=" N GLN A 547 " --> pdb=" O ASN A 543 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ALA A 548 " --> pdb=" O VAL A 544 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N PHE A 550 " --> pdb=" O LEU A 546 " (cutoff:3.500A) Processing helix chain 'A' and resid 585 through 595 Processing helix chain 'A' and resid 607 through 617 removed outlier: 3.514A pdb=" N ILE A 611 " --> pdb=" O CYS A 607 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA A 612 " --> pdb=" O GLU A 608 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS A 617 " --> pdb=" O VAL A 613 " (cutoff:3.500A) Processing helix chain 'A' and resid 627 through 631 removed outlier: 3.506A pdb=" N ASN A 630 " --> pdb=" O ASP A 627 " (cutoff:3.500A) Processing helix chain 'A' and resid 632 through 640 removed outlier: 4.135A pdb=" N ILE A 636 " --> pdb=" O THR A 632 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU A 637 " --> pdb=" O LYS A 633 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU A 638 " --> pdb=" O LYS A 634 " (cutoff:3.500A) Processing helix chain 'A' and resid 667 through 669 No H-bonds generated for 'chain 'A' and resid 667 through 669' Processing helix chain 'A' and resid 670 through 683 removed outlier: 3.817A pdb=" N GLU A 674 " --> pdb=" O ARG A 670 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TYR A 681 " --> pdb=" O HIS A 677 " (cutoff:3.500A) Processing helix chain 'A' and resid 703 through 708 removed outlier: 3.943A pdb=" N LYS A 707 " --> pdb=" O LYS A 703 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N ARG A 708 " --> pdb=" O VAL A 704 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 703 through 708' Processing helix chain 'A' and resid 708 through 714 Processing helix chain 'A' and resid 724 through 726 No H-bonds generated for 'chain 'A' and resid 724 through 726' Processing helix chain 'A' and resid 755 through 759 Processing helix chain 'A' and resid 801 through 809 removed outlier: 3.523A pdb=" N LEU A 805 " --> pdb=" O TRP A 801 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N GLU A 806 " --> pdb=" O CYS A 802 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ARG A 807 " --> pdb=" O THR A 803 " (cutoff:3.500A) Processing helix chain 'A' and resid 822 through 829 removed outlier: 3.738A pdb=" N LYS A 828 " --> pdb=" O GLY A 824 " (cutoff:3.500A) Processing helix chain 'A' and resid 835 through 843 removed outlier: 3.540A pdb=" N HIS A 841 " --> pdb=" O PRO A 837 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU A 842 " --> pdb=" O VAL A 838 " (cutoff:3.500A) Processing helix chain 'A' and resid 844 through 849 removed outlier: 3.659A pdb=" N LYS A 847 " --> pdb=" O ALA A 844 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 426 removed outlier: 4.316A pdb=" N MET B 420 " --> pdb=" O SER B 416 " (cutoff:3.500A) Processing helix chain 'B' and resid 430 through 434 removed outlier: 3.891A pdb=" N GLY B 434 " --> pdb=" O LEU B 431 " (cutoff:3.500A) Processing helix chain 'B' and resid 455 through 460 removed outlier: 3.526A pdb=" N ARG B 459 " --> pdb=" O CYS B 455 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASP B 460 " --> pdb=" O GLN B 456 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 455 through 460' Processing helix chain 'B' and resid 461 through 466 removed outlier: 3.746A pdb=" N LEU B 465 " --> pdb=" O ARG B 461 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N PHE B 466 " --> pdb=" O PHE B 462 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 461 through 466' Processing helix chain 'B' and resid 500 through 509 removed outlier: 4.577A pdb=" N LEU B 507 " --> pdb=" O CYS B 503 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL B 508 " --> pdb=" O LEU B 504 " (cutoff:3.500A) Processing helix chain 'B' and resid 511 through 519 removed outlier: 4.087A pdb=" N GLU B 515 " --> pdb=" O GLY B 511 " (cutoff:3.500A) Processing helix chain 'B' and resid 541 through 550 removed outlier: 3.599A pdb=" N ARG B 545 " --> pdb=" O ASP B 541 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA B 548 " --> pdb=" O VAL B 544 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE B 550 " --> pdb=" O LEU B 546 " (cutoff:3.500A) Processing helix chain 'B' and resid 585 through 595 Processing helix chain 'B' and resid 607 through 618 removed outlier: 3.887A pdb=" N HIS B 618 " --> pdb=" O GLY B 614 " (cutoff:3.500A) Processing helix chain 'B' and resid 627 through 631 Processing helix chain 'B' and resid 632 through 640 removed outlier: 3.658A pdb=" N ILE B 636 " --> pdb=" O THR B 632 " (cutoff:3.500A) Processing helix chain 'B' and resid 666 through 669 Processing helix chain 'B' and resid 670 through 683 removed outlier: 3.501A pdb=" N GLU B 674 " --> pdb=" O ARG B 670 " (cutoff:3.500A) Processing helix chain 'B' and resid 703 through 715 Processing helix chain 'B' and resid 724 through 726 No H-bonds generated for 'chain 'B' and resid 724 through 726' Processing helix chain 'B' and resid 755 through 760 removed outlier: 3.951A pdb=" N LEU B 760 " --> pdb=" O GLN B 757 " (cutoff:3.500A) Processing helix chain 'B' and resid 801 through 809 removed outlier: 3.588A pdb=" N ARG B 807 " --> pdb=" O THR B 803 " (cutoff:3.500A) Processing helix chain 'B' and resid 822 through 832 removed outlier: 3.566A pdb=" N ARG B 826 " --> pdb=" O GLY B 822 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ARG B 832 " --> pdb=" O LYS B 828 " (cutoff:3.500A) Processing helix chain 'B' and resid 835 through 844 Processing helix chain 'B' and resid 845 through 849 removed outlier: 3.538A pdb=" N TYR B 849 " --> pdb=" O LEU B 846 " (cutoff:3.500A) Processing helix chain 'D' and resid 585 through 594 removed outlier: 3.652A pdb=" N LEU D 589 " --> pdb=" O ALA D 585 " (cutoff:3.500A) Processing helix chain 'D' and resid 632 through 640 Processing helix chain 'D' and resid 667 through 683 removed outlier: 4.299A pdb=" N LEU D 671 " --> pdb=" O GLY D 667 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N GLU D 674 " --> pdb=" O ARG D 670 " (cutoff:3.500A) Processing helix chain 'D' and resid 703 through 715 Processing helix chain 'D' and resid 836 through 843 Processing helix chain 'D' and resid 844 through 848 removed outlier: 3.860A pdb=" N LYS D 847 " --> pdb=" O ALA D 844 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASP D 848 " --> pdb=" O PRO D 845 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 844 through 848' Processing sheet with id=AA1, first strand: chain 'A' and resid 487 through 489 Processing sheet with id=AA2, first strand: chain 'A' and resid 600 through 601 removed outlier: 6.140A pdb=" N LYS A 600 " --> pdb=" O VAL A 577 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N LEU A 644 " --> pdb=" O ARG A 576 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N VAL A 645 " --> pdb=" O MET A 695 " (cutoff:3.500A) removed outlier: 8.407A pdb=" N GLU A 697 " --> pdb=" O VAL A 645 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N PHE A 696 " --> pdb=" O TRP A 736 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG A 733 " --> pdb=" O ILE A 721 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ILE A 721 " --> pdb=" O ARG A 733 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL A 719 " --> pdb=" O PHE A 735 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 764 through 766 removed outlier: 3.813A pdb=" N VAL A 791 " --> pdb=" O ASP A 798 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 623 through 625 removed outlier: 8.945A pdb=" N LYS B 623 " --> pdb=" O GLY B 599 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N TYR B 601 " --> pdb=" O LYS B 623 " (cutoff:3.500A) removed outlier: 7.415A pdb=" N VAL B 625 " --> pdb=" O TYR B 601 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N ALA B 603 " --> pdb=" O VAL B 625 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N ILE B 575 " --> pdb=" O LYS B 600 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N VAL B 602 " --> pdb=" O ILE B 575 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N VAL B 577 " --> pdb=" O VAL B 602 " (cutoff:3.500A) removed outlier: 8.937A pdb=" N SER B 604 " --> pdb=" O VAL B 577 " (cutoff:3.500A) removed outlier: 8.195A pdb=" N SER B 579 " --> pdb=" O SER B 604 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ARG B 576 " --> pdb=" O LEU B 644 " (cutoff:3.500A) removed outlier: 7.994A pdb=" N ILE B 646 " --> pdb=" O ARG B 576 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N LEU B 578 " --> pdb=" O ILE B 646 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'B' and resid 695 through 699 removed outlier: 4.073A pdb=" N PHE B 696 " --> pdb=" O TRP B 736 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN B 698 " --> pdb=" O TYR B 734 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 765 through 766 removed outlier: 4.073A pdb=" N ILE B 765 " --> pdb=" O VAL B 792 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL B 792 " --> pdb=" O ILE B 765 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL B 791 " --> pdb=" O ASP B 798 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 697 through 699 removed outlier: 3.697A pdb=" N ILE D 721 " --> pdb=" O ARG D 733 " (cutoff:3.500A) 189 hydrogen bonds defined for protein. 513 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: 1.79 Time building geometry restraints manager: 2.21 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: 2554 1.34 - 1.46: 1868 1.46 - 1.58: 3484 1.58 - 1.70: 0 1.70 - 1.82: 89 Bond restraints: 7995 Sorted by residual: bond pdb=" C2 SAH A 901 " pdb=" N3 SAH A 901 " ideal model delta sigma weight residual 1.322 1.381 -0.059 2.00e-02 2.50e+03 8.62e+00 bond pdb=" C2 SAH B 901 " pdb=" N3 SAH B 901 " ideal model delta sigma weight residual 1.322 1.380 -0.058 2.00e-02 2.50e+03 8.34e+00 bond pdb=" CA HIS D 677 " pdb=" C HIS D 677 " ideal model delta sigma weight residual 1.524 1.489 0.034 1.27e-02 6.20e+03 7.30e+00 bond pdb=" C8 SAH A 901 " pdb=" N7 SAH A 901 " ideal model delta sigma weight residual 1.299 1.353 -0.054 2.00e-02 2.50e+03 7.18e+00 bond pdb=" C8 SAH B 901 " pdb=" N7 SAH B 901 " ideal model delta sigma weight residual 1.299 1.352 -0.053 2.00e-02 2.50e+03 7.14e+00 ... (remaining 7990 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.39: 10668 2.39 - 4.78: 151 4.78 - 7.17: 22 7.17 - 9.55: 8 9.55 - 11.94: 3 Bond angle restraints: 10852 Sorted by residual: angle pdb=" CA GLU B 715 " pdb=" CB GLU B 715 " pdb=" CG GLU B 715 " ideal model delta sigma weight residual 114.10 124.02 -9.92 2.00e+00 2.50e-01 2.46e+01 angle pdb=" N ASP D 706 " pdb=" CA ASP D 706 " pdb=" C ASP D 706 " ideal model delta sigma weight residual 111.07 105.97 5.10 1.07e+00 8.73e-01 2.28e+01 angle pdb=" C ASN B 442 " pdb=" N PRO B 443 " pdb=" CA PRO B 443 " ideal model delta sigma weight residual 119.84 125.15 -5.31 1.25e+00 6.40e-01 1.80e+01 angle pdb=" CG SAH B 901 " pdb=" SD SAH B 901 " pdb=" C5' SAH B 901 " ideal model delta sigma weight residual 101.77 89.83 11.94 3.00e+00 1.11e-01 1.58e+01 angle pdb=" C GLU B 715 " pdb=" CA GLU B 715 " pdb=" CB GLU B 715 " ideal model delta sigma weight residual 112.27 119.13 -6.86 1.75e+00 3.27e-01 1.54e+01 ... (remaining 10847 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.94: 4104 17.94 - 35.87: 486 35.87 - 53.80: 95 53.80 - 71.74: 9 71.74 - 89.67: 4 Dihedral angle restraints: 4698 sinusoidal: 1771 harmonic: 2927 Sorted by residual: dihedral pdb=" CA ASN D 626 " pdb=" C ASN D 626 " pdb=" N ASP D 627 " pdb=" CA ASP D 627 " ideal model delta harmonic sigma weight residual 180.00 160.12 19.88 0 5.00e+00 4.00e-02 1.58e+01 dihedral pdb=" C GLU B 715 " pdb=" N GLU B 715 " pdb=" CA GLU B 715 " pdb=" CB GLU B 715 " ideal model delta harmonic sigma weight residual -122.60 -131.92 9.32 0 2.50e+00 1.60e-01 1.39e+01 dihedral pdb=" CA GLU A 464 " pdb=" C GLU A 464 " pdb=" N LEU A 465 " pdb=" CA LEU A 465 " ideal model delta harmonic sigma weight residual 180.00 -161.87 -18.13 0 5.00e+00 4.00e-02 1.32e+01 ... (remaining 4695 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.063: 1041 0.063 - 0.126: 137 0.126 - 0.188: 3 0.188 - 0.251: 1 0.251 - 0.314: 1 Chirality restraints: 1183 Sorted by residual: chirality pdb=" CA ASN B 442 " pdb=" N ASN B 442 " pdb=" C ASN B 442 " pdb=" CB ASN B 442 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.47e+00 chirality pdb=" CA GLU B 715 " pdb=" N GLU B 715 " pdb=" C GLU B 715 " pdb=" CB GLU B 715 " both_signs ideal model delta sigma weight residual False 2.51 2.32 0.19 2.00e-01 2.50e+01 9.23e-01 chirality pdb=" CA ASP D 706 " pdb=" N ASP D 706 " pdb=" C ASP D 706 " pdb=" CB ASP D 706 " both_signs ideal model delta sigma weight residual False 2.51 2.67 -0.16 2.00e-01 2.50e+01 6.12e-01 ... (remaining 1180 not shown) Planarity restraints: 1407 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LYS B 441 " 0.014 2.00e-02 2.50e+03 2.83e-02 8.03e+00 pdb=" C LYS B 441 " -0.049 2.00e-02 2.50e+03 pdb=" O LYS B 441 " 0.018 2.00e-02 2.50e+03 pdb=" N ASN B 442 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLY D 640 " 0.028 5.00e-02 4.00e+02 4.26e-02 2.91e+00 pdb=" N PRO D 641 " -0.074 5.00e-02 4.00e+02 pdb=" CA PRO D 641 " 0.024 5.00e-02 4.00e+02 pdb=" CD PRO D 641 " 0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA GLY D 705 " 0.008 2.00e-02 2.50e+03 1.66e-02 2.75e+00 pdb=" C GLY D 705 " -0.029 2.00e-02 2.50e+03 pdb=" O GLY D 705 " 0.011 2.00e-02 2.50e+03 pdb=" N ASP D 706 " 0.010 2.00e-02 2.50e+03 ... (remaining 1404 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.72: 331 2.72 - 3.26: 7711 3.26 - 3.81: 11605 3.81 - 4.35: 14144 4.35 - 4.90: 23743 Nonbonded interactions: 57534 Sorted by model distance: nonbonded pdb=" O ASN B 738 " pdb=" ND2 ASN B 738 " model vdw 2.172 3.120 nonbonded pdb=" OG SER B 491 " pdb=" O TRP B 522 " model vdw 2.227 3.040 nonbonded pdb=" OD1 ASP A 709 " pdb=" NH2 ARG A 712 " model vdw 2.260 3.120 nonbonded pdb=" O SER D 649 " pdb=" OG SER D 649 " model vdw 2.297 3.040 nonbonded pdb=" OE2 GLU B 605 " pdb=" O2' SAH B 901 " model vdw 2.300 3.040 ... (remaining 57529 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 415 through 441 or (resid 442 and (name N or name CA or na \ me C or name O or name CB )) or resid 443 through 504 or (resid 505 and (name N \ or name CA or name C or name O or name CB )) or resid 506 through 509 or (resid \ 510 and (name N or name CA or name C or name O or name CB )) or resid 511 throug \ h 518 or (resid 519 and (name N or name CA or name C or name O or name CB )) or \ resid 520 through 556 or (resid 557 and (name N or name CA or name C or name O o \ r name CB )) or resid 558 or (resid 559 through 560 and (name N or name CA or na \ me C or name O or name CB )) or resid 561 through 633 or (resid 634 and (name N \ or name CA or name C or name O or name CB )) or resid 635 through 724 or (resid \ 725 and (name N or name CA or name C or name O or name CB )) or resid 726 throug \ h 773 or resid 777 or resid 788 through 796 or (resid 797 and (name N or name CA \ or name C or name O or name CB )) or resid 798 through 853 or resid 901 through \ 904)) selection = (chain 'B' and ((resid 415 and (name N or name CA or name C or name O or name CB \ )) or resid 416 through 426 or (resid 427 through 430 and (name N or name CA or \ name C or name O or name CB )) or resid 431 through 432 or (resid 433 and (name \ N or name CA or name C or name O or name CB )) or resid 434 through 471 or (res \ id 472 and (name N or name CA or name C or name O or name CB )) or resid 473 thr \ ough 484 or (resid 485 through 487 and (name N or name CA or name C or name O or \ name CB )) or resid 488 through 493 or (resid 494 and (name N or name CA or nam \ e C or name O or name CB )) or resid 495 through 517 or (resid 518 through 519 a \ nd (name N or name CA or name C or name O or name CB )) or resid 520 through 529 \ or (resid 530 through 531 and (name N or name CA or name C or name O or name CB \ )) or resid 532 through 536 or (resid 537 through 538 and (name N or name CA or \ name C or name O or name CB )) or resid 539 or (resid 540 through 541 and (name \ N or name CA or name C or name O or name CB )) or resid 542 through 572 or (res \ id 573 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name NE )) or resid 574 through 651 or (resid 652 and (name N or name CA o \ r name C or name O or name CB )) or resid 653 through 656 or (resid 657 through \ 658 and (name N or name CA or name C or name O or name CB )) or resid 659 throug \ h 660 or (resid 661 through 662 and (name N or name CA or name C or name O or na \ me CB )) or resid 663 through 665 or (resid 666 and (name N or name CA or name C \ or name O or name CB )) or resid 667 through 702 or (resid 703 and (name N or n \ ame CA or name C or name O or name CB )) or resid 704 through 766 or (resid 767 \ and (name N or name CA or name C or name O or name CB or name CG or name CD )) o \ r resid 768 through 773 or resid 785 or resid 788 through 795 or (resid 796 thro \ ugh 797 and (name N or name CA or name C or name O or name CB )) or resid 798 th \ rough 852 or (resid 853 and (name N or name CA or name C or name O or name CB )) \ or resid 901 through 904)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.440 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: 0.000 Extract box with map and model: 0.320 Check model and map are aligned: 0.060 Set scattering table: 0.080 Process input model: 21.800 Find NCS groups from input model: 0.300 Set up NCS constraints: 0.020 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:2.660 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.690 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6694 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 8019 Z= 0.171 Angle : 0.770 11.942 10888 Z= 0.387 Chirality : 0.042 0.314 1183 Planarity : 0.004 0.043 1407 Dihedral : 15.166 89.671 2816 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 9.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.62 % Favored : 94.38 % Rotamer: Outliers : 0.38 % Allowed : 13.17 % Favored : 86.45 % Cbeta Deviations : 0.11 % Peptide Plane: Cis-proline : 10.20 % 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: -1.92 (0.27), residues: 997 helix: -0.43 (0.34), residues: 253 sheet: -2.92 (0.52), residues: 88 loop : -1.42 (0.25), residues: 656 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 639 HIS 0.003 0.001 HIS D 677 PHE 0.018 0.001 PHE D 672 TYR 0.008 0.001 TYR B 588 ARG 0.004 0.000 ARG B 440 Details of bonding type rmsd hydrogen bonds : bond 0.25089 ( 189) hydrogen bonds : angle 8.09826 ( 513) metal coordination : bond 0.00710 ( 24) metal coordination : angle 4.29317 ( 36) covalent geometry : bond 0.00325 ( 7995) covalent geometry : angle 0.73059 (10852) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 97 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 94 time to evaluate : 0.835 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 497 ARG cc_start: 0.7028 (mtt90) cc_final: 0.6314 (mtm-85) REVERT: B 754 LEU cc_start: 0.7510 (tp) cc_final: 0.6982 (mp) REVERT: B 772 GLN cc_start: 0.7067 (OUTLIER) cc_final: 0.6817 (pp30) REVERT: D 842 LEU cc_start: 0.8504 (mm) cc_final: 0.8139 (mm) outliers start: 3 outliers final: 1 residues processed: 94 average time/residue: 0.2256 time to fit residues: 28.0415 Evaluate side-chains 85 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 83 time to evaluate : 0.829 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 497 ARG Chi-restraints excluded: chain B residue 772 GLN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 85 optimal weight: 0.7980 chunk 76 optimal weight: 3.9990 chunk 42 optimal weight: 0.3980 chunk 26 optimal weight: 0.9980 chunk 51 optimal weight: 0.0040 chunk 40 optimal weight: 2.9990 chunk 79 optimal weight: 2.9990 chunk 30 optimal weight: 1.9990 chunk 48 optimal weight: 3.9990 chunk 58 optimal weight: 0.4980 chunk 91 optimal weight: 4.9990 overall best weight: 0.5392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 820 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 738 ASN B 772 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4520 r_free = 0.4520 target = 0.194457 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4163 r_free = 0.4163 target = 0.157096 restraints weight = 9988.866| |-----------------------------------------------------------------------------| r_work (start): 0.4076 rms_B_bonded: 4.91 r_work: 0.3697 rms_B_bonded: 4.55 restraints_weight: 0.5000 r_work (final): 0.3697 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6795 moved from start: 0.0980 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8019 Z= 0.121 Angle : 0.604 9.181 10888 Z= 0.293 Chirality : 0.041 0.140 1183 Planarity : 0.004 0.045 1407 Dihedral : 5.464 56.312 1117 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 7.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.62 % Favored : 94.38 % Rotamer: Outliers : 1.66 % Allowed : 16.11 % Favored : 82.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.20 % 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: -1.57 (0.28), residues: 997 helix: -0.06 (0.32), residues: 276 sheet: -2.62 (0.54), residues: 88 loop : -1.28 (0.26), residues: 633 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 639 HIS 0.002 0.001 HIS D 677 PHE 0.015 0.001 PHE D 675 TYR 0.008 0.001 TYR D 849 ARG 0.004 0.000 ARG D 690 Details of bonding type rmsd hydrogen bonds : bond 0.04096 ( 189) hydrogen bonds : angle 5.30423 ( 513) metal coordination : bond 0.00596 ( 24) metal coordination : angle 3.87150 ( 36) covalent geometry : bond 0.00277 ( 7995) covalent geometry : angle 0.56246 (10852) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 87 time to evaluate : 0.881 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 531 ARG cc_start: 0.6030 (OUTLIER) cc_final: 0.5645 (mmp80) REVERT: B 754 LEU cc_start: 0.7579 (tp) cc_final: 0.6914 (mp) REVERT: B 772 GLN cc_start: 0.7268 (pp30) cc_final: 0.7057 (pp30) REVERT: D 624 TYR cc_start: 0.6284 (OUTLIER) cc_final: 0.5676 (m-80) REVERT: D 842 LEU cc_start: 0.8572 (mm) cc_final: 0.8085 (mm) outliers start: 13 outliers final: 4 residues processed: 97 average time/residue: 0.2433 time to fit residues: 31.3431 Evaluate side-chains 84 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 78 time to evaluate : 0.934 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain B residue 531 ARG Chi-restraints excluded: chain B residue 593 GLU Chi-restraints excluded: chain D residue 624 TYR Chi-restraints excluded: chain D residue 668 THR Chi-restraints excluded: chain D residue 848 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 72 optimal weight: 1.9990 chunk 63 optimal weight: 3.9990 chunk 44 optimal weight: 10.0000 chunk 58 optimal weight: 4.9990 chunk 24 optimal weight: 5.9990 chunk 78 optimal weight: 1.9990 chunk 81 optimal weight: 0.9980 chunk 54 optimal weight: 0.8980 chunk 55 optimal weight: 5.9990 chunk 59 optimal weight: 1.9990 chunk 83 optimal weight: 0.9980 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 820 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 680 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4437 r_free = 0.4437 target = 0.186291 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3799 r_free = 0.3799 target = 0.129477 restraints weight = 10221.449| |-----------------------------------------------------------------------------| r_work (start): 0.3804 rms_B_bonded: 3.27 r_work: 0.3643 rms_B_bonded: 3.77 restraints_weight: 0.5000 r_work (final): 0.3643 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6795 moved from start: 0.1451 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 8019 Z= 0.199 Angle : 0.667 9.360 10888 Z= 0.326 Chirality : 0.043 0.148 1183 Planarity : 0.005 0.045 1407 Dihedral : 5.494 55.546 1110 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 9.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.12 % Favored : 91.88 % Rotamer: Outliers : 3.32 % Allowed : 17.14 % Favored : 79.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.20 % 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: -1.79 (0.27), residues: 997 helix: -0.17 (0.32), residues: 279 sheet: -3.13 (0.51), residues: 94 loop : -1.38 (0.26), residues: 624 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP D 694 HIS 0.002 0.001 HIS D 677 PHE 0.013 0.002 PHE D 673 TYR 0.011 0.002 TYR A 676 ARG 0.005 0.001 ARG B 576 Details of bonding type rmsd hydrogen bonds : bond 0.04247 ( 189) hydrogen bonds : angle 5.18528 ( 513) metal coordination : bond 0.00621 ( 24) metal coordination : angle 3.87358 ( 36) covalent geometry : bond 0.00480 ( 7995) covalent geometry : angle 0.62967 (10852) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 82 time to evaluate : 0.935 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 531 ARG cc_start: 0.6245 (OUTLIER) cc_final: 0.5777 (mmp80) REVERT: B 580 LEU cc_start: 0.8535 (OUTLIER) cc_final: 0.8334 (mt) REVERT: D 624 TYR cc_start: 0.6476 (OUTLIER) cc_final: 0.5563 (m-80) REVERT: D 702 MET cc_start: 0.1884 (OUTLIER) cc_final: 0.1009 (ppp) REVERT: D 842 LEU cc_start: 0.8737 (mm) cc_final: 0.8243 (mm) outliers start: 26 outliers final: 14 residues processed: 100 average time/residue: 0.2297 time to fit residues: 30.8642 Evaluate side-chains 97 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 79 time to evaluate : 0.922 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 497 ARG Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 695 MET Chi-restraints excluded: chain A residue 793 MET Chi-restraints excluded: chain A residue 830 LEU Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain B residue 445 SER Chi-restraints excluded: chain B residue 481 CYS Chi-restraints excluded: chain B residue 531 ARG Chi-restraints excluded: chain B residue 580 LEU Chi-restraints excluded: chain D residue 580 LEU Chi-restraints excluded: chain D residue 624 TYR Chi-restraints excluded: chain D residue 630 ASN Chi-restraints excluded: chain D residue 668 THR Chi-restraints excluded: chain D residue 702 MET Chi-restraints excluded: chain D residue 848 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 77 optimal weight: 0.5980 chunk 21 optimal weight: 0.6980 chunk 62 optimal weight: 0.6980 chunk 63 optimal weight: 0.9990 chunk 90 optimal weight: 1.9990 chunk 22 optimal weight: 0.9990 chunk 9 optimal weight: 7.9990 chunk 79 optimal weight: 30.0000 chunk 84 optimal weight: 0.7980 chunk 72 optimal weight: 0.7980 chunk 3 optimal weight: 0.0870 overall best weight: 0.5758 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 447 HIS ** A 820 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 = 0.4472 r_free = 0.4472 target = 0.189716 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3851 r_free = 0.3851 target = 0.133286 restraints weight = 10022.687| |-----------------------------------------------------------------------------| r_work (start): 0.3873 rms_B_bonded: 3.26 r_work: 0.3722 rms_B_bonded: 3.79 restraints_weight: 0.5000 r_work (final): 0.3722 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6761 moved from start: 0.1534 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 8019 Z= 0.115 Angle : 0.605 10.412 10888 Z= 0.283 Chirality : 0.041 0.171 1183 Planarity : 0.004 0.038 1407 Dihedral : 5.123 56.543 1110 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 7.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.52 % Favored : 94.48 % Rotamer: Outliers : 3.71 % Allowed : 17.77 % Favored : 78.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.20 % 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: -1.55 (0.27), residues: 997 helix: 0.02 (0.32), residues: 281 sheet: -2.92 (0.52), residues: 94 loop : -1.23 (0.26), residues: 622 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 694 HIS 0.003 0.001 HIS A 677 PHE 0.012 0.001 PHE D 672 TYR 0.007 0.001 TYR A 676 ARG 0.004 0.000 ARG B 576 Details of bonding type rmsd hydrogen bonds : bond 0.03095 ( 189) hydrogen bonds : angle 4.73548 ( 513) metal coordination : bond 0.00836 ( 24) metal coordination : angle 4.46176 ( 36) covalent geometry : bond 0.00272 ( 7995) covalent geometry : angle 0.54934 (10852) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 79 time to evaluate : 0.957 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 489 LEU cc_start: 0.8403 (tt) cc_final: 0.7758 (mp) REVERT: B 497 ARG cc_start: 0.6913 (mtm110) cc_final: 0.5931 (mtm180) REVERT: B 531 ARG cc_start: 0.6183 (OUTLIER) cc_final: 0.5736 (mmp80) REVERT: B 772 GLN cc_start: 0.7210 (pp30) cc_final: 0.6934 (pp30) REVERT: D 624 TYR cc_start: 0.6428 (OUTLIER) cc_final: 0.5624 (m-80) REVERT: D 702 MET cc_start: 0.2312 (OUTLIER) cc_final: 0.1389 (ppp) REVERT: D 842 LEU cc_start: 0.8672 (mm) cc_final: 0.8142 (mm) outliers start: 29 outliers final: 12 residues processed: 101 average time/residue: 0.2223 time to fit residues: 30.3217 Evaluate side-chains 89 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 74 time to evaluate : 0.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 447 HIS Chi-restraints excluded: chain A residue 497 ARG Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 793 MET Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain B residue 445 SER Chi-restraints excluded: chain B residue 481 CYS Chi-restraints excluded: chain B residue 531 ARG Chi-restraints excluded: chain B residue 593 GLU Chi-restraints excluded: chain D residue 580 LEU Chi-restraints excluded: chain D residue 624 TYR Chi-restraints excluded: chain D residue 630 ASN Chi-restraints excluded: chain D residue 702 MET Chi-restraints excluded: chain D residue 848 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 99 optimal weight: 8.9990 chunk 18 optimal weight: 0.8980 chunk 78 optimal weight: 0.7980 chunk 22 optimal weight: 1.9990 chunk 11 optimal weight: 4.9990 chunk 26 optimal weight: 0.5980 chunk 87 optimal weight: 7.9990 chunk 63 optimal weight: 0.9990 chunk 28 optimal weight: 0.9990 chunk 12 optimal weight: 7.9990 chunk 6 optimal weight: 2.9990 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 820 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4460 r_free = 0.4460 target = 0.188420 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3834 r_free = 0.3834 target = 0.131916 restraints weight = 9932.323| |-----------------------------------------------------------------------------| r_work (start): 0.3871 rms_B_bonded: 3.24 r_work: 0.3730 rms_B_bonded: 3.68 restraints_weight: 0.5000 r_work (final): 0.3730 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6840 moved from start: 0.1654 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 8019 Z= 0.137 Angle : 0.621 9.176 10888 Z= 0.293 Chirality : 0.041 0.160 1183 Planarity : 0.004 0.038 1407 Dihedral : 5.118 57.353 1110 Min Nonbonded Distance : 2.441 Molprobity Statistics. All-atom Clashscore : 7.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.52 % Favored : 93.48 % Rotamer: Outliers : 2.81 % Allowed : 19.82 % Favored : 77.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.20 % 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: -1.54 (0.28), residues: 997 helix: 0.09 (0.33), residues: 280 sheet: -2.93 (0.51), residues: 95 loop : -1.25 (0.26), residues: 622 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 694 HIS 0.008 0.001 HIS A 447 PHE 0.015 0.001 PHE D 672 TYR 0.009 0.001 TYR B 624 ARG 0.004 0.000 ARG B 576 Details of bonding type rmsd hydrogen bonds : bond 0.03195 ( 189) hydrogen bonds : angle 4.68744 ( 513) metal coordination : bond 0.00656 ( 24) metal coordination : angle 4.38871 ( 36) covalent geometry : bond 0.00329 ( 7995) covalent geometry : angle 0.56789 (10852) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 78 time to evaluate : 0.943 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 497 ARG cc_start: 0.7076 (mtm110) cc_final: 0.6136 (mtm180) REVERT: B 531 ARG cc_start: 0.6235 (OUTLIER) cc_final: 0.5786 (mmp80) REVERT: B 772 GLN cc_start: 0.7300 (pp30) cc_final: 0.6984 (pp30) REVERT: D 624 TYR cc_start: 0.6503 (OUTLIER) cc_final: 0.5541 (m-80) REVERT: D 702 MET cc_start: 0.2359 (OUTLIER) cc_final: 0.1378 (ppp) REVERT: D 842 LEU cc_start: 0.8698 (mm) cc_final: 0.8167 (mm) outliers start: 22 outliers final: 16 residues processed: 94 average time/residue: 0.2250 time to fit residues: 28.3346 Evaluate side-chains 92 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 73 time to evaluate : 0.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 447 HIS Chi-restraints excluded: chain A residue 476 SER Chi-restraints excluded: chain A residue 497 ARG Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 678 LEU Chi-restraints excluded: chain A residue 793 MET Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain B residue 445 SER Chi-restraints excluded: chain B residue 481 CYS Chi-restraints excluded: chain B residue 531 ARG Chi-restraints excluded: chain B residue 593 GLU Chi-restraints excluded: chain D residue 580 LEU Chi-restraints excluded: chain D residue 624 TYR Chi-restraints excluded: chain D residue 668 THR Chi-restraints excluded: chain D residue 702 MET Chi-restraints excluded: chain D residue 848 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 54 optimal weight: 0.0070 chunk 26 optimal weight: 0.9980 chunk 4 optimal weight: 0.9980 chunk 98 optimal weight: 1.9990 chunk 66 optimal weight: 0.7980 chunk 73 optimal weight: 0.9980 chunk 25 optimal weight: 1.9990 chunk 50 optimal weight: 4.9990 chunk 3 optimal weight: 4.9990 chunk 58 optimal weight: 3.9990 chunk 99 optimal weight: 2.9990 overall best weight: 0.7598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 HIS ** 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 = 0.4465 r_free = 0.4465 target = 0.188949 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3840 r_free = 0.3840 target = 0.132409 restraints weight = 9937.311| |-----------------------------------------------------------------------------| r_work (start): 0.3873 rms_B_bonded: 3.25 r_work: 0.3730 rms_B_bonded: 3.70 restraints_weight: 0.5000 r_work (final): 0.3730 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6828 moved from start: 0.1780 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 8019 Z= 0.128 Angle : 0.602 8.791 10888 Z= 0.286 Chirality : 0.041 0.141 1183 Planarity : 0.004 0.038 1407 Dihedral : 5.046 59.993 1110 Min Nonbonded Distance : 2.415 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.72 % Favored : 94.28 % Rotamer: Outliers : 3.32 % Allowed : 19.18 % Favored : 77.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.20 % 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: -1.47 (0.28), residues: 997 helix: 0.18 (0.33), residues: 280 sheet: -2.88 (0.52), residues: 95 loop : -1.22 (0.26), residues: 622 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 694 HIS 0.003 0.001 HIS A 447 PHE 0.016 0.001 PHE D 672 TYR 0.007 0.001 TYR A 676 ARG 0.004 0.000 ARG B 576 Details of bonding type rmsd hydrogen bonds : bond 0.03036 ( 189) hydrogen bonds : angle 4.54517 ( 513) metal coordination : bond 0.00632 ( 24) metal coordination : angle 4.12153 ( 36) covalent geometry : bond 0.00305 ( 7995) covalent geometry : angle 0.55476 (10852) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 107 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 81 time to evaluate : 0.913 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 497 ARG cc_start: 0.7035 (mtm110) cc_final: 0.6044 (mtm180) REVERT: B 531 ARG cc_start: 0.6236 (OUTLIER) cc_final: 0.5791 (mmp80) REVERT: B 772 GLN cc_start: 0.7306 (pp30) cc_final: 0.6976 (pp30) REVERT: D 624 TYR cc_start: 0.6450 (OUTLIER) cc_final: 0.5531 (m-80) REVERT: D 702 MET cc_start: 0.2327 (OUTLIER) cc_final: 0.1360 (ppp) REVERT: D 842 LEU cc_start: 0.8659 (mm) cc_final: 0.8100 (mm) outliers start: 26 outliers final: 17 residues processed: 100 average time/residue: 0.2082 time to fit residues: 28.0480 Evaluate side-chains 95 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 75 time to evaluate : 0.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 447 HIS Chi-restraints excluded: chain A residue 476 SER Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 678 LEU Chi-restraints excluded: chain A residue 695 MET Chi-restraints excluded: chain A residue 771 VAL Chi-restraints excluded: chain A residue 793 MET Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain B residue 445 SER Chi-restraints excluded: chain B residue 481 CYS Chi-restraints excluded: chain B residue 531 ARG Chi-restraints excluded: chain B residue 593 GLU Chi-restraints excluded: chain D residue 580 LEU Chi-restraints excluded: chain D residue 624 TYR Chi-restraints excluded: chain D residue 668 THR Chi-restraints excluded: chain D residue 702 MET Chi-restraints excluded: chain D residue 848 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 1 optimal weight: 6.9990 chunk 45 optimal weight: 0.0060 chunk 66 optimal weight: 0.8980 chunk 54 optimal weight: 0.7980 chunk 20 optimal weight: 3.9990 chunk 40 optimal weight: 0.5980 chunk 11 optimal weight: 10.0000 chunk 57 optimal weight: 3.9990 chunk 65 optimal weight: 0.9980 chunk 77 optimal weight: 0.9980 chunk 49 optimal weight: 9.9990 overall best weight: 0.6596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 738 ASN B 820 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4570 r_free = 0.4570 target = 0.191555 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.4229 r_free = 0.4229 target = 0.156212 restraints weight = 10183.508| |-----------------------------------------------------------------------------| r_work (start): 0.4185 rms_B_bonded: 3.88 r_work: 0.3841 rms_B_bonded: 3.85 restraints_weight: 0.5000 r_work (final): 0.3841 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6945 moved from start: 0.1862 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 8019 Z= 0.120 Angle : 0.605 10.480 10888 Z= 0.288 Chirality : 0.041 0.171 1183 Planarity : 0.004 0.037 1407 Dihedral : 4.938 57.542 1110 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 7.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.92 % Favored : 94.08 % Rotamer: Outliers : 3.20 % Allowed : 19.82 % Favored : 76.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.20 % 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: -1.40 (0.28), residues: 997 helix: 0.19 (0.33), residues: 287 sheet: -2.77 (0.54), residues: 95 loop : -1.18 (0.26), residues: 615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 694 HIS 0.002 0.001 HIS A 677 PHE 0.026 0.001 PHE D 675 TYR 0.018 0.001 TYR B 624 ARG 0.003 0.000 ARG B 576 Details of bonding type rmsd hydrogen bonds : bond 0.02930 ( 189) hydrogen bonds : angle 4.53424 ( 513) metal coordination : bond 0.00675 ( 24) metal coordination : angle 4.16497 ( 36) covalent geometry : bond 0.00285 ( 7995) covalent geometry : angle 0.55670 (10852) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 80 time to evaluate : 0.857 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 531 ARG cc_start: 0.6059 (OUTLIER) cc_final: 0.5636 (mmp80) REVERT: B 772 GLN cc_start: 0.7335 (pp30) cc_final: 0.7043 (pp30) REVERT: D 624 TYR cc_start: 0.6493 (OUTLIER) cc_final: 0.5494 (m-80) REVERT: D 702 MET cc_start: 0.2537 (OUTLIER) cc_final: 0.1419 (ppp) REVERT: D 842 LEU cc_start: 0.8680 (mm) cc_final: 0.8126 (mm) outliers start: 25 outliers final: 18 residues processed: 99 average time/residue: 0.2121 time to fit residues: 28.0733 Evaluate side-chains 97 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 76 time to evaluate : 0.808 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 447 HIS Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 678 LEU Chi-restraints excluded: chain A residue 695 MET Chi-restraints excluded: chain A residue 771 VAL Chi-restraints excluded: chain A residue 793 MET Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain B residue 445 SER Chi-restraints excluded: chain B residue 481 CYS Chi-restraints excluded: chain B residue 531 ARG Chi-restraints excluded: chain B residue 593 GLU Chi-restraints excluded: chain B residue 818 VAL Chi-restraints excluded: chain D residue 580 LEU Chi-restraints excluded: chain D residue 624 TYR Chi-restraints excluded: chain D residue 668 THR Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 702 MET Chi-restraints excluded: chain D residue 848 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 20 optimal weight: 0.9980 chunk 89 optimal weight: 0.0170 chunk 22 optimal weight: 0.9990 chunk 65 optimal weight: 1.9990 chunk 88 optimal weight: 5.9990 chunk 10 optimal weight: 0.5980 chunk 15 optimal weight: 0.8980 chunk 25 optimal weight: 0.7980 chunk 36 optimal weight: 0.7980 chunk 95 optimal weight: 0.1980 chunk 57 optimal weight: 0.0000 overall best weight: 0.3222 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 738 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4588 r_free = 0.4588 target = 0.193569 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4261 r_free = 0.4261 target = 0.158790 restraints weight = 10195.977| |-----------------------------------------------------------------------------| r_work (start): 0.4204 rms_B_bonded: 4.05 r_work: 0.3858 rms_B_bonded: 3.93 restraints_weight: 0.5000 r_work (final): 0.3858 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6914 moved from start: 0.1923 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 8019 Z= 0.099 Angle : 0.581 8.405 10888 Z= 0.279 Chirality : 0.040 0.168 1183 Planarity : 0.003 0.036 1407 Dihedral : 4.710 57.012 1110 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.72 % Favored : 94.28 % Rotamer: Outliers : 2.94 % Allowed : 19.82 % Favored : 77.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.20 % 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: -1.22 (0.28), residues: 997 helix: 0.37 (0.33), residues: 288 sheet: -2.58 (0.55), residues: 95 loop : -1.10 (0.26), residues: 614 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 694 HIS 0.002 0.001 HIS A 677 PHE 0.027 0.001 PHE D 675 TYR 0.015 0.001 TYR B 624 ARG 0.002 0.000 ARG B 576 Details of bonding type rmsd hydrogen bonds : bond 0.02580 ( 189) hydrogen bonds : angle 4.32334 ( 513) metal coordination : bond 0.00745 ( 24) metal coordination : angle 3.82642 ( 36) covalent geometry : bond 0.00227 ( 7995) covalent geometry : angle 0.53855 (10852) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 81 time to evaluate : 0.870 Fit side-chains revert: symmetry clash REVERT: B 489 LEU cc_start: 0.8588 (tt) cc_final: 0.7753 (mp) REVERT: B 531 ARG cc_start: 0.6013 (OUTLIER) cc_final: 0.5660 (mmp80) REVERT: B 772 GLN cc_start: 0.7293 (pp30) cc_final: 0.7027 (pp30) REVERT: D 580 LEU cc_start: 0.7419 (OUTLIER) cc_final: 0.6722 (tt) REVERT: D 624 TYR cc_start: 0.6443 (OUTLIER) cc_final: 0.5479 (m-80) REVERT: D 702 MET cc_start: 0.2407 (OUTLIER) cc_final: 0.1314 (ppp) REVERT: D 842 LEU cc_start: 0.8601 (mm) cc_final: 0.8063 (mm) outliers start: 23 outliers final: 15 residues processed: 96 average time/residue: 0.2134 time to fit residues: 27.4381 Evaluate side-chains 99 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 80 time to evaluate : 0.844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 447 HIS Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 678 LEU Chi-restraints excluded: chain A residue 695 MET Chi-restraints excluded: chain A residue 793 MET Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain B residue 445 SER Chi-restraints excluded: chain B residue 481 CYS Chi-restraints excluded: chain B residue 531 ARG Chi-restraints excluded: chain B residue 593 GLU Chi-restraints excluded: chain B residue 818 VAL Chi-restraints excluded: chain D residue 580 LEU Chi-restraints excluded: chain D residue 624 TYR Chi-restraints excluded: chain D residue 668 THR Chi-restraints excluded: chain D residue 671 LEU Chi-restraints excluded: chain D residue 702 MET Chi-restraints excluded: chain D residue 848 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 75 optimal weight: 0.7980 chunk 34 optimal weight: 0.0770 chunk 97 optimal weight: 0.9990 chunk 77 optimal weight: 0.8980 chunk 55 optimal weight: 0.7980 chunk 11 optimal weight: 9.9990 chunk 90 optimal weight: 6.9990 chunk 25 optimal weight: 1.9990 chunk 0 optimal weight: 20.0000 chunk 96 optimal weight: 2.9990 chunk 73 optimal weight: 1.9990 overall best weight: 0.7140 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 447 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4569 r_free = 0.4569 target = 0.191729 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4117 r_free = 0.4117 target = 0.149320 restraints weight = 10390.008| |-----------------------------------------------------------------------------| r_work (start): 0.4101 rms_B_bonded: 2.88 r_work: 0.3890 rms_B_bonded: 3.25 restraints_weight: 0.5000 r_work (final): 0.3890 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6898 moved from start: 0.2049 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 8019 Z= 0.125 Angle : 0.604 8.258 10888 Z= 0.291 Chirality : 0.041 0.163 1183 Planarity : 0.004 0.037 1407 Dihedral : 4.767 54.323 1110 Min Nonbonded Distance : 2.376 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.92 % Favored : 94.08 % Rotamer: Outliers : 3.07 % Allowed : 20.20 % Favored : 76.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.20 % 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: -1.27 (0.28), residues: 997 helix: 0.33 (0.33), residues: 288 sheet: -2.65 (0.55), residues: 95 loop : -1.12 (0.26), residues: 614 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 694 HIS 0.002 0.001 HIS A 677 PHE 0.024 0.001 PHE D 675 TYR 0.008 0.001 TYR B 624 ARG 0.003 0.000 ARG B 576 Details of bonding type rmsd hydrogen bonds : bond 0.02929 ( 189) hydrogen bonds : angle 4.37265 ( 513) metal coordination : bond 0.00694 ( 24) metal coordination : angle 3.80772 ( 36) covalent geometry : bond 0.00298 ( 7995) covalent geometry : angle 0.56382 (10852) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 85 time to evaluate : 0.843 Fit side-chains REVERT: B 489 LEU cc_start: 0.8551 (tt) cc_final: 0.7737 (mp) REVERT: B 531 ARG cc_start: 0.6027 (OUTLIER) cc_final: 0.5671 (mmp80) REVERT: B 772 GLN cc_start: 0.7268 (pp30) cc_final: 0.6957 (pp30) REVERT: D 580 LEU cc_start: 0.7321 (OUTLIER) cc_final: 0.6653 (tt) REVERT: D 624 TYR cc_start: 0.6439 (OUTLIER) cc_final: 0.5498 (m-80) REVERT: D 702 MET cc_start: 0.2389 (OUTLIER) cc_final: 0.1289 (ppp) REVERT: D 842 LEU cc_start: 0.8555 (mm) cc_final: 0.8021 (mm) outliers start: 24 outliers final: 19 residues processed: 100 average time/residue: 0.2080 time to fit residues: 28.3648 Evaluate side-chains 101 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 78 time to evaluate : 0.848 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 447 HIS Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 678 LEU Chi-restraints excluded: chain A residue 695 MET Chi-restraints excluded: chain A residue 726 VAL Chi-restraints excluded: chain A residue 771 VAL Chi-restraints excluded: chain A residue 793 MET Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain B residue 445 SER Chi-restraints excluded: chain B residue 481 CYS Chi-restraints excluded: chain B residue 531 ARG Chi-restraints excluded: chain B residue 593 GLU Chi-restraints excluded: chain B residue 818 VAL Chi-restraints excluded: chain D residue 580 LEU Chi-restraints excluded: chain D residue 624 TYR Chi-restraints excluded: chain D residue 668 THR Chi-restraints excluded: chain D residue 671 LEU Chi-restraints excluded: chain D residue 679 LEU Chi-restraints excluded: chain D residue 702 MET Chi-restraints excluded: chain D residue 848 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 39 optimal weight: 2.9990 chunk 28 optimal weight: 0.6980 chunk 17 optimal weight: 0.5980 chunk 40 optimal weight: 0.6980 chunk 5 optimal weight: 4.9990 chunk 54 optimal weight: 2.9990 chunk 18 optimal weight: 0.5980 chunk 56 optimal weight: 1.9990 chunk 9 optimal weight: 0.0770 chunk 44 optimal weight: 8.9990 chunk 73 optimal weight: 1.9990 overall best weight: 0.5338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 HIS ** 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 = 0.4618 r_free = 0.4618 target = 0.195912 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.4208 r_free = 0.4208 target = 0.155911 restraints weight = 10287.012| |-----------------------------------------------------------------------------| r_work (start): 0.4192 rms_B_bonded: 2.70 r_work: 0.3984 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work: 0.3846 rms_B_bonded: 4.70 restraints_weight: 0.2500 r_work (final): 0.3846 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6981 moved from start: 0.2080 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 8019 Z= 0.112 Angle : 0.598 8.106 10888 Z= 0.288 Chirality : 0.041 0.159 1183 Planarity : 0.004 0.041 1407 Dihedral : 4.718 52.959 1110 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 7.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.82 % Favored : 94.18 % Rotamer: Outliers : 3.20 % Allowed : 20.08 % Favored : 76.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.20 % 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: -1.22 (0.28), residues: 997 helix: 0.38 (0.33), residues: 288 sheet: -2.61 (0.55), residues: 95 loop : -1.10 (0.26), residues: 614 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 694 HIS 0.002 0.001 HIS A 677 PHE 0.030 0.001 PHE D 675 TYR 0.013 0.001 TYR A 762 ARG 0.002 0.000 ARG B 576 Details of bonding type rmsd hydrogen bonds : bond 0.02778 ( 189) hydrogen bonds : angle 4.31668 ( 513) metal coordination : bond 0.00673 ( 24) metal coordination : angle 3.74957 ( 36) covalent geometry : bond 0.00263 ( 7995) covalent geometry : angle 0.55906 (10852) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1994 Ramachandran restraints generated. 997 Oldfield, 0 Emsley, 997 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 78 time to evaluate : 0.951 Fit side-chains REVERT: B 489 LEU cc_start: 0.8558 (tt) cc_final: 0.7760 (mp) REVERT: B 531 ARG cc_start: 0.6041 (OUTLIER) cc_final: 0.5700 (mmp80) REVERT: B 772 GLN cc_start: 0.7388 (pp30) cc_final: 0.7108 (pp30) REVERT: D 580 LEU cc_start: 0.7404 (OUTLIER) cc_final: 0.6684 (tt) REVERT: D 624 TYR cc_start: 0.6526 (OUTLIER) cc_final: 0.5572 (m-80) REVERT: D 702 MET cc_start: 0.2327 (OUTLIER) cc_final: 0.1245 (ppp) REVERT: D 842 LEU cc_start: 0.8483 (mm) cc_final: 0.7888 (mm) outliers start: 25 outliers final: 19 residues processed: 94 average time/residue: 0.2121 time to fit residues: 27.4743 Evaluate side-chains 102 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 79 time to evaluate : 0.912 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 447 HIS Chi-restraints excluded: chain A residue 554 THR Chi-restraints excluded: chain A residue 606 VAL Chi-restraints excluded: chain A residue 651 CYS Chi-restraints excluded: chain A residue 678 LEU Chi-restraints excluded: chain A residue 695 MET Chi-restraints excluded: chain A residue 716 CYS Chi-restraints excluded: chain A residue 726 VAL Chi-restraints excluded: chain A residue 771 VAL Chi-restraints excluded: chain A residue 793 MET Chi-restraints excluded: chain A residue 813 VAL Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain B residue 445 SER Chi-restraints excluded: chain B residue 481 CYS Chi-restraints excluded: chain B residue 531 ARG Chi-restraints excluded: chain B residue 593 GLU Chi-restraints excluded: chain B residue 818 VAL Chi-restraints excluded: chain D residue 580 LEU Chi-restraints excluded: chain D residue 624 TYR Chi-restraints excluded: chain D residue 668 THR Chi-restraints excluded: chain D residue 671 LEU Chi-restraints excluded: chain D residue 702 MET Chi-restraints excluded: chain D residue 848 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 101 random chunks: chunk 35 optimal weight: 0.8980 chunk 96 optimal weight: 0.7980 chunk 76 optimal weight: 4.9990 chunk 24 optimal weight: 0.0870 chunk 39 optimal weight: 4.9990 chunk 73 optimal weight: 0.8980 chunk 9 optimal weight: 8.9990 chunk 57 optimal weight: 0.2980 chunk 88 optimal weight: 10.0000 chunk 93 optimal weight: 4.9990 chunk 91 optimal weight: 2.9990 overall best weight: 0.5958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 447 HIS ** 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 = 0.4618 r_free = 0.4618 target = 0.195972 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4158 r_free = 0.4158 target = 0.154111 restraints weight = 10331.030| |-----------------------------------------------------------------------------| r_work (start): 0.4157 rms_B_bonded: 2.86 r_work: 0.3953 rms_B_bonded: 3.29 restraints_weight: 0.5000 r_work (final): 0.3953 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6898 moved from start: 0.2137 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 8019 Z= 0.117 Angle : 0.600 7.931 10888 Z= 0.290 Chirality : 0.041 0.156 1183 Planarity : 0.004 0.043 1407 Dihedral : 4.681 50.834 1110 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.82 % Favored : 94.18 % Rotamer: Outliers : 2.94 % Allowed : 20.97 % Favored : 76.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.20 % 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: -1.20 (0.28), residues: 997 helix: 0.38 (0.33), residues: 288 sheet: -2.66 (0.55), residues: 95 loop : -1.06 (0.26), residues: 614 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 694 HIS 0.003 0.001 HIS A 447 PHE 0.030 0.001 PHE D 672 TYR 0.011 0.001 TYR A 762 ARG 0.002 0.000 ARG B 576 Details of bonding type rmsd hydrogen bonds : bond 0.02820 ( 189) hydrogen bonds : angle 4.29956 ( 513) metal coordination : bond 0.00661 ( 24) metal coordination : angle 3.73132 ( 36) covalent geometry : bond 0.00275 ( 7995) covalent geometry : angle 0.56156 (10852) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4304.75 seconds wall clock time: 75 minutes 16.88 seconds (4516.88 seconds total)