Starting phenix.real_space_refine on Sun Jun 15 00:00:28 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8yzi_39694/06_2025/8yzi_39694.cif Found real_map, /net/cci-nas-00/data/ceres_data/8yzi_39694/06_2025/8yzi_39694.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.05 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8yzi_39694/06_2025/8yzi_39694.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8yzi_39694/06_2025/8yzi_39694.map" model { file = "/net/cci-nas-00/data/ceres_data/8yzi_39694/06_2025/8yzi_39694.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8yzi_39694/06_2025/8yzi_39694.cif" } resolution = 3.05 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= 0.003 sd= 0.029 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Zn 2 6.06 5 S 68 5.16 5 C 10642 2.51 5 N 2750 2.21 5 O 3237 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 27 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 16699 Number of models: 1 Model: "" Number of chains: 18 Chain: "C" Number of atoms: 898 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 898 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 1, 'TRANS': 113} Chain: "A" Number of atoms: 898 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 898 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 1, 'TRANS': 113} Chain: "B" Number of atoms: 7263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 900, 7263 Classifications: {'peptide': 900} Link IDs: {'PTRANS': 43, 'TRANS': 856} Chain: "D" Number of atoms: 7263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 900, 7263 Classifications: {'peptide': 900} Link IDs: {'PTRANS': 43, 'TRANS': 856} Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 25 Unusual residues: {'BMA': 1, 'NAG': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 43 Unusual residues: {' ZN': 1, 'NAG': 3} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "D" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 29 Unusual residues: {' ZN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Time building chain proxies: 11.47, per 1000 atoms: 0.69 Number of scatterers: 16699 At special positions: 0 Unit cell: (111.09, 126.27, 142.83, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 2 29.99 S 68 16.00 O 3237 8.00 N 2750 7.00 C 10642 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS C 335 " - pdb=" SG CYS C 378 " distance=2.03 Simple disulfide: pdb=" SG CYS C 361 " - pdb=" SG CYS C 386 " distance=2.03 Simple disulfide: pdb=" SG CYS A 335 " - pdb=" SG CYS A 378 " distance=2.03 Simple disulfide: pdb=" SG CYS A 361 " - pdb=" SG CYS A 386 " distance=2.03 Simple disulfide: pdb=" SG CYS B 769 " - pdb=" SG CYS B 776 " distance=2.03 Simple disulfide: pdb=" SG CYS B 806 " - pdb=" SG CYS B 842 " distance=2.04 Simple disulfide: pdb=" SG CYS D 769 " - pdb=" SG CYS D 776 " distance=2.03 Simple disulfide: pdb=" SG CYS D 806 " - pdb=" SG CYS D 842 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " BMA G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " NAG-ASN " NAG A 501 " - " ASN A 311 " " NAG B1001 " - " ASN B 134 " " NAG B1002 " - " ASN B 271 " " NAG B1003 " - " ASN B 826 " " NAG C 501 " - " ASN C 311 " " NAG D1001 " - " ASN D 134 " " NAG D1002 " - " ASN D 271 " " NAG E 1 " - " ASN B 92 " " NAG F 1 " - " ASN B 240 " " NAG G 1 " - " ASN B 633 " " NAG H 1 " - " ASN B 689 " " NAG I 1 " - " ASN B 533 " " NAG J 1 " - " ASN D 92 " " NAG K 1 " - " ASN D 240 " " NAG L 1 " - " ASN D 633 " " NAG M 1 " - " ASN D 689 " " NAG N 1 " - " ASN D 533 " Time building additional restraints: 4.44 Conformation dependent library (CDL) restraints added in 2.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B1004 " pdb="ZN ZN B1004 " - pdb=" NE2 HIS B 398 " pdb="ZN ZN B1004 " - pdb=" NE2 HIS B 394 " pdb=" ZN D1003 " pdb="ZN ZN D1003 " - pdb=" NE2 HIS D 398 " pdb="ZN ZN D1003 " - pdb=" NE2 HIS D 394 " 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3884 Finding SS restraints... Secondary structure from input PDB file: 81 helices and 24 sheets defined 46.5% alpha, 21.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.07 Creating SS restraints... Processing helix chain 'C' and resid 364 through 371 removed outlier: 4.992A pdb=" N ASN C 369 " --> pdb=" O SER C 366 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 371 removed outlier: 4.441A pdb=" N ASN A 369 " --> pdb=" O SER A 366 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY A 371 " --> pdb=" O VAL A 368 " (cutoff:3.500A) Processing helix chain 'B' and resid 75 through 79 Processing helix chain 'B' and resid 282 through 286 removed outlier: 3.752A pdb=" N LEU B 285 " --> pdb=" O SER B 282 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N LEU B 286 " --> pdb=" O THR B 283 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 282 through 286' Processing helix chain 'B' and resid 311 through 317 removed outlier: 3.760A pdb=" N GLN B 317 " --> pdb=" O SER B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 320 through 338 removed outlier: 4.447A pdb=" N GLY B 328 " --> pdb=" O LEU B 324 " (cutoff:3.500A) Proline residue: B 329 - end of helix Processing helix chain 'B' and resid 371 through 373 No H-bonds generated for 'chain 'B' and resid 371 through 373' Processing helix chain 'B' and resid 381 through 401 removed outlier: 3.823A pdb=" N GLN B 399 " --> pdb=" O GLU B 395 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N TRP B 400 " --> pdb=" O LEU B 396 " (cutoff:3.500A) Processing helix chain 'B' and resid 409 through 412 Processing helix chain 'B' and resid 413 through 432 removed outlier: 5.200A pdb=" N PHE B 419 " --> pdb=" O LEU B 415 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ALA B 420 " --> pdb=" O ASN B 416 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N TYR B 425 " --> pdb=" O SER B 421 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LEU B 426 " --> pdb=" O TYR B 422 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N TYR B 430 " --> pdb=" O LEU B 426 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA B 431 " --> pdb=" O GLY B 427 " (cutoff:3.500A) Processing helix chain 'B' and resid 433 through 439 removed outlier: 3.588A pdb=" N ASN B 436 " --> pdb=" O PRO B 433 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU B 437 " --> pdb=" O THR B 434 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N LYS B 438 " --> pdb=" O TRP B 435 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ASP B 439 " --> pdb=" O ASN B 436 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 433 through 439' Processing helix chain 'B' and resid 440 through 450 removed outlier: 4.533A pdb=" N TYR B 447 " --> pdb=" O LEU B 443 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ARG B 448 " --> pdb=" O ASN B 444 " (cutoff:3.500A) Processing helix chain 'B' and resid 470 through 477 Processing helix chain 'B' and resid 479 through 497 removed outlier: 3.679A pdb=" N TYR B 483 " --> pdb=" O ASP B 479 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLY B 486 " --> pdb=" O SER B 482 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA B 487 " --> pdb=" O TYR B 483 " (cutoff:3.500A) Processing helix chain 'B' and resid 498 through 513 Processing helix chain 'B' and resid 519 through 534 removed outlier: 3.851A pdb=" N LEU B 523 " --> pdb=" O ILE B 519 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLN B 534 " --> pdb=" O ALA B 530 " (cutoff:3.500A) Processing helix chain 'B' and resid 542 through 553 removed outlier: 4.244A pdb=" N ARG B 549 " --> pdb=" O ALA B 545 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N TRP B 550 " --> pdb=" O ILE B 546 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLN B 553 " --> pdb=" O ARG B 549 " (cutoff:3.500A) Processing helix chain 'B' and resid 618 through 621 removed outlier: 3.562A pdb=" N LYS B 621 " --> pdb=" O ASP B 618 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 618 through 621' Processing helix chain 'B' and resid 632 through 635 Processing helix chain 'B' and resid 643 through 657 Processing helix chain 'B' and resid 662 through 679 removed outlier: 3.633A pdb=" N ALA B 667 " --> pdb=" O VAL B 663 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE B 670 " --> pdb=" O ARG B 666 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA B 679 " --> pdb=" O ASP B 675 " (cutoff:3.500A) Processing helix chain 'B' and resid 683 through 690 removed outlier: 3.678A pdb=" N ALA B 687 " --> pdb=" O PRO B 683 " (cutoff:3.500A) Processing helix chain 'B' and resid 691 through 697 removed outlier: 3.702A pdb=" N LEU B 694 " --> pdb=" O THR B 691 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ASN B 695 " --> pdb=" O LEU B 692 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU B 697 " --> pdb=" O LEU B 694 " (cutoff:3.500A) Processing helix chain 'B' and resid 700 through 717 removed outlier: 4.354A pdb=" N TYR B 712 " --> pdb=" O SER B 708 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N PHE B 713 " --> pdb=" O SER B 709 " (cutoff:3.500A) Processing helix chain 'B' and resid 722 through 746 removed outlier: 3.560A pdb=" N MET B 726 " --> pdb=" O VAL B 722 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LYS B 727 " --> pdb=" O TYR B 723 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ASN B 728 " --> pdb=" O GLY B 724 " (cutoff:3.500A) Proline residue: B 736 - end of helix Processing helix chain 'B' and resid 754 through 772 Processing helix chain 'B' and resid 773 through 789 removed outlier: 3.681A pdb=" N LYS B 789 " --> pdb=" O ALA B 785 " (cutoff:3.500A) Processing helix chain 'B' and resid 797 through 799 No H-bonds generated for 'chain 'B' and resid 797 through 799' Processing helix chain 'B' and resid 800 through 812 removed outlier: 4.000A pdb=" N CYS B 806 " --> pdb=" O SER B 802 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN B 807 " --> pdb=" O THR B 803 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLN B 811 " --> pdb=" O ASN B 807 " (cutoff:3.500A) Processing helix chain 'B' and resid 813 through 827 Processing helix chain 'B' and resid 829 through 841 removed outlier: 3.942A pdb=" N ALA B 841 " --> pdb=" O ARG B 837 " (cutoff:3.500A) Processing helix chain 'B' and resid 845 through 856 removed outlier: 3.624A pdb=" N THR B 856 " --> pdb=" O TYR B 852 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 874 Processing helix chain 'B' and resid 875 through 877 No H-bonds generated for 'chain 'B' and resid 875 through 877' Processing helix chain 'B' and resid 879 through 891 removed outlier: 4.418A pdb=" N LEU B 883 " --> pdb=" O ILE B 879 " (cutoff:3.500A) Processing helix chain 'B' and resid 891 through 900 Processing helix chain 'B' and resid 907 through 914 Processing helix chain 'B' and resid 919 through 932 Processing helix chain 'B' and resid 938 through 940 No H-bonds generated for 'chain 'B' and resid 938 through 940' Processing helix chain 'B' and resid 941 through 961 removed outlier: 3.534A pdb=" N GLU B 946 " --> pdb=" O THR B 942 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LYS B 953 " --> pdb=" O LEU B 949 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ALA B 954 " --> pdb=" O GLU B 950 " (cutoff:3.500A) Processing helix chain 'B' and resid 962 through 973 Processing helix chain 'D' and resid 75 through 79 Processing helix chain 'D' and resid 282 through 286 removed outlier: 3.780A pdb=" N LEU D 285 " --> pdb=" O SER D 282 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N LEU D 286 " --> pdb=" O THR D 283 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 282 through 286' Processing helix chain 'D' and resid 311 through 317 removed outlier: 3.556A pdb=" N GLN D 317 " --> pdb=" O SER D 313 " (cutoff:3.500A) Processing helix chain 'D' and resid 320 through 339 removed outlier: 4.398A pdb=" N GLY D 328 " --> pdb=" O LEU D 324 " (cutoff:3.500A) Proline residue: D 329 - end of helix Processing helix chain 'D' and resid 370 through 374 removed outlier: 3.702A pdb=" N LEU D 374 " --> pdb=" O GLU D 370 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 370 through 374' Processing helix chain 'D' and resid 381 through 398 removed outlier: 3.538A pdb=" N LYS D 385 " --> pdb=" O SER D 381 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N HIS D 398 " --> pdb=" O HIS D 394 " (cutoff:3.500A) Processing helix chain 'D' and resid 409 through 412 Processing helix chain 'D' and resid 413 through 432 removed outlier: 5.099A pdb=" N PHE D 419 " --> pdb=" O LEU D 415 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N ALA D 420 " --> pdb=" O ASN D 416 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N TYR D 425 " --> pdb=" O SER D 421 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N LEU D 426 " --> pdb=" O TYR D 422 " (cutoff:3.500A) Processing helix chain 'D' and resid 433 through 439 removed outlier: 3.880A pdb=" N ASN D 436 " --> pdb=" O PRO D 433 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N LEU D 437 " --> pdb=" O THR D 434 " (cutoff:3.500A) removed outlier: 6.118A pdb=" N LYS D 438 " --> pdb=" O TRP D 435 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASP D 439 " --> pdb=" O ASN D 436 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 433 through 439' Processing helix chain 'D' and resid 440 through 454 removed outlier: 4.592A pdb=" N TYR D 447 " --> pdb=" O LEU D 443 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N ARG D 448 " --> pdb=" O ASN D 444 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ALA D 451 " --> pdb=" O TYR D 447 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N VAL D 452 " --> pdb=" O ARG D 448 " (cutoff:3.500A) Processing helix chain 'D' and resid 464 through 468 removed outlier: 3.513A pdb=" N VAL D 468 " --> pdb=" O ALA D 465 " (cutoff:3.500A) Processing helix chain 'D' and resid 470 through 477 removed outlier: 3.564A pdb=" N VAL D 477 " --> pdb=" O GLN D 473 " (cutoff:3.500A) Processing helix chain 'D' and resid 479 through 497 removed outlier: 3.599A pdb=" N TYR D 483 " --> pdb=" O ASP D 479 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N GLY D 486 " --> pdb=" O SER D 482 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ALA D 487 " --> pdb=" O TYR D 483 " (cutoff:3.500A) Processing helix chain 'D' and resid 498 through 513 Processing helix chain 'D' and resid 519 through 535 removed outlier: 3.876A pdb=" N LEU D 523 " --> pdb=" O ILE D 519 " (cutoff:3.500A) Processing helix chain 'D' and resid 542 through 552 removed outlier: 4.120A pdb=" N ARG D 549 " --> pdb=" O ALA D 545 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N TRP D 550 " --> pdb=" O ILE D 546 " (cutoff:3.500A) Processing helix chain 'D' and resid 618 through 621 removed outlier: 3.659A pdb=" N LYS D 621 " --> pdb=" O ASP D 618 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 618 through 621' Processing helix chain 'D' and resid 632 through 635 Processing helix chain 'D' and resid 643 through 657 Processing helix chain 'D' and resid 662 through 679 removed outlier: 3.551A pdb=" N ALA D 679 " --> pdb=" O ASP D 675 " (cutoff:3.500A) Processing helix chain 'D' and resid 683 through 690 removed outlier: 4.137A pdb=" N ALA D 687 " --> pdb=" O PRO D 683 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU D 688 " --> pdb=" O VAL D 684 " (cutoff:3.500A) Processing helix chain 'D' and resid 691 through 692 No H-bonds generated for 'chain 'D' and resid 691 through 692' Processing helix chain 'D' and resid 693 through 697 removed outlier: 3.550A pdb=" N GLU D 697 " --> pdb=" O LEU D 694 " (cutoff:3.500A) Processing helix chain 'D' and resid 699 through 717 removed outlier: 4.194A pdb=" N TRP D 703 " --> pdb=" O GLU D 699 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N TYR D 712 " --> pdb=" O SER D 708 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N PHE D 713 " --> pdb=" O SER D 709 " (cutoff:3.500A) Processing helix chain 'D' and resid 722 through 745 Proline residue: D 736 - end of helix Processing helix chain 'D' and resid 754 through 771 Processing helix chain 'D' and resid 773 through 790 removed outlier: 3.530A pdb=" N ASN D 790 " --> pdb=" O GLU D 786 " (cutoff:3.500A) Processing helix chain 'D' and resid 797 through 799 No H-bonds generated for 'chain 'D' and resid 797 through 799' Processing helix chain 'D' and resid 800 through 811 removed outlier: 4.001A pdb=" N CYS D 806 " --> pdb=" O SER D 802 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ASN D 807 " --> pdb=" O THR D 803 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN D 811 " --> pdb=" O ASN D 807 " (cutoff:3.500A) Processing helix chain 'D' and resid 813 through 827 Processing helix chain 'D' and resid 829 through 841 removed outlier: 3.911A pdb=" N ALA D 841 " --> pdb=" O ARG D 837 " (cutoff:3.500A) Processing helix chain 'D' and resid 845 through 855 Processing helix chain 'D' and resid 856 through 858 No H-bonds generated for 'chain 'D' and resid 856 through 858' Processing helix chain 'D' and resid 866 through 877 removed outlier: 3.638A pdb=" N ASN D 877 " --> pdb=" O SER D 873 " (cutoff:3.500A) Processing helix chain 'D' and resid 879 through 891 removed outlier: 4.368A pdb=" N LEU D 883 " --> pdb=" O ILE D 879 " (cutoff:3.500A) Processing helix chain 'D' and resid 891 through 899 removed outlier: 4.093A pdb=" N LEU D 895 " --> pdb=" O ASN D 891 " (cutoff:3.500A) Processing helix chain 'D' and resid 905 through 914 Processing helix chain 'D' and resid 919 through 933 Processing helix chain 'D' and resid 938 through 940 No H-bonds generated for 'chain 'D' and resid 938 through 940' Processing helix chain 'D' and resid 941 through 974 removed outlier: 3.611A pdb=" N GLU D 946 " --> pdb=" O THR D 942 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LYS D 957 " --> pdb=" O LYS D 953 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N GLU D 964 " --> pdb=" O LYS D 960 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N ALA D 965 " --> pdb=" O GLU D 961 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'C' and resid 321 through 328 removed outlier: 6.804A pdb=" N SER C 313 " --> pdb=" O ASP C 324 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N VAL C 326 " --> pdb=" O ASN C 311 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N ASN C 311 " --> pdb=" O VAL C 326 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N ILE C 328 " --> pdb=" O GLN C 309 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N GLN C 309 " --> pdb=" O ILE C 328 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N GLU C 306 " --> pdb=" O ARG C 342 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N GLU C 344 " --> pdb=" O GLU C 306 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N VAL C 308 " --> pdb=" O GLU C 344 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N ASN C 346 " --> pdb=" O VAL C 308 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N LEU C 310 " --> pdb=" O ASN C 346 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N PHE C 341 " --> pdb=" O THR C 415 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU C 404 " --> pdb=" O MET C 388 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LYS C 389 " --> pdb=" O ARG C 357 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ARG C 357 " --> pdb=" O LYS C 389 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 333 through 336 removed outlier: 4.640A pdb=" N PHE C 377 " --> pdb=" O VAL C 336 " (cutoff:3.500A) removed outlier: 8.475A pdb=" N GLN C 376 " --> pdb=" O GLN C 412 " (cutoff:3.500A) removed outlier: 8.837A pdb=" N GLN C 412 " --> pdb=" O GLN C 376 " (cutoff:3.500A) removed outlier: 11.688A pdb=" N CYS C 378 " --> pdb=" O GLU C 410 " (cutoff:3.500A) removed outlier: 11.503A pdb=" N GLU C 410 " --> pdb=" O CYS C 378 " (cutoff:3.500A) removed outlier: 11.612A pdb=" N SER C 380 " --> pdb=" O ALA C 408 " (cutoff:3.500A) removed outlier: 10.252A pdb=" N ALA C 408 " --> pdb=" O SER C 380 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU C 404 " --> pdb=" O MET C 388 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 320 through 328 removed outlier: 3.560A pdb=" N GLU A 320 " --> pdb=" O ASP A 317 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N SER A 313 " --> pdb=" O ASP A 324 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N VAL A 326 " --> pdb=" O ASN A 311 " (cutoff:3.500A) removed outlier: 7.356A pdb=" N ASN A 311 " --> pdb=" O VAL A 326 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ILE A 328 " --> pdb=" O GLN A 309 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N GLN A 309 " --> pdb=" O ILE A 328 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL A 308 " --> pdb=" O ARG A 342 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ALA A 314 " --> pdb=" O MET A 348 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N MET A 316 " --> pdb=" O THR A 350 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N PHE A 341 " --> pdb=" O THR A 415 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 334 through 335 removed outlier: 4.825A pdb=" N GLY A 411 " --> pdb=" O PHE A 374 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLN A 376 " --> pdb=" O VAL A 409 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N VAL A 409 " --> pdb=" O GLN A 376 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 134 through 135 Processing sheet with id=AA6, first strand: chain 'B' and resid 134 through 135 removed outlier: 4.236A pdb=" N SER B 180 " --> pdb=" O CYS B 119 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N CYS B 119 " --> pdb=" O SER B 180 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLY B 111 " --> pdb=" O PHE B 188 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N THR B 118 " --> pdb=" O PRO B 88 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N ASN B 240 " --> pdb=" O SER B 89 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N TYR B 91 " --> pdb=" O ASN B 240 " (cutoff:3.500A) removed outlier: 8.304A pdb=" N THR B 242 " --> pdb=" O TYR B 91 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N VAL B 93 " --> pdb=" O THR B 242 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N ILE B 244 " --> pdb=" O VAL B 93 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N LEU B 95 " --> pdb=" O ILE B 244 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL B 262 " --> pdb=" O VAL B 272 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 125 through 129 Processing sheet with id=AA8, first strand: chain 'B' and resid 198 through 206 removed outlier: 3.727A pdb=" N ALA B 214 " --> pdb=" O VAL B 290 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 294 through 299 removed outlier: 8.209A pdb=" N VAL B 366 " --> pdb=" O LYS B 346 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N ASP B 348 " --> pdb=" O VAL B 366 " (cutoff:3.500A) removed outlier: 7.683A pdb=" N TYR B 368 " --> pdb=" O ASP B 348 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N ILE B 350 " --> pdb=" O TYR B 368 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 405 through 407 Processing sheet with id=AB2, first strand: chain 'B' and resid 614 through 616 removed outlier: 3.533A pdb=" N THR B 567 " --> pdb=" O ASP B 562 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 593 through 595 removed outlier: 3.605A pdb=" N ILE B 593 " --> pdb=" O MET B 609 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 602 through 603 Processing sheet with id=AB5, first strand: chain 'D' and resid 134 through 135 removed outlier: 4.647A pdb=" N GLN D 181 " --> pdb=" O VAL D 148 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 134 through 135 removed outlier: 7.647A pdb=" N THR D 108 " --> pdb=" O PRO D 97 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N LYS D 110 " --> pdb=" O LEU D 95 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N LEU D 95 " --> pdb=" O LYS D 110 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N SER D 112 " --> pdb=" O VAL D 93 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N VAL D 93 " --> pdb=" O SER D 112 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N THR D 114 " --> pdb=" O TYR D 91 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N TYR D 91 " --> pdb=" O THR D 114 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N ARG D 116 " --> pdb=" O SER D 89 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ILE D 87 " --> pdb=" O THR D 118 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 125 through 129 removed outlier: 6.818A pdb=" N TYR D 167 " --> pdb=" O LEU D 161 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N LEU D 161 " --> pdb=" O TYR D 167 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N VAL D 169 " --> pdb=" O THR D 159 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N THR D 159 " --> pdb=" O VAL D 169 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N HIS D 171 " --> pdb=" O ASP D 157 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 198 through 200 Processing sheet with id=AB9, first strand: chain 'D' and resid 203 through 206 Processing sheet with id=AC1, first strand: chain 'D' and resid 250 through 252 Processing sheet with id=AC2, first strand: chain 'D' and resid 294 through 299 removed outlier: 3.533A pdb=" N LYS D 294 " --> pdb=" O ALA D 310 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA D 310 " --> pdb=" O LYS D 294 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG D 307 " --> pdb=" O SER D 347 " (cutoff:3.500A) removed outlier: 8.467A pdb=" N VAL D 366 " --> pdb=" O LYS D 346 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N ASP D 348 " --> pdb=" O VAL D 366 " (cutoff:3.500A) removed outlier: 8.014A pdb=" N TYR D 368 " --> pdb=" O ASP D 348 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N ILE D 350 " --> pdb=" O TYR D 368 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N THR D 367 " --> pdb=" O MET D 360 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 405 through 407 removed outlier: 6.652A pdb=" N THR D 406 " --> pdb=" O THR D 518 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC3 Processing sheet with id=AC4, first strand: chain 'D' and resid 614 through 616 removed outlier: 3.506A pdb=" N VAL D 615 " --> pdb=" O LEU D 568 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR D 567 " --> pdb=" O ASP D 562 " (cutoff:3.500A) removed outlier: 7.978A pdb=" N ASN D 641 " --> pdb=" O PRO D 557 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N VAL D 559 " --> pdb=" O ASN D 641 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 593 through 595 Processing sheet with id=AC6, first strand: chain 'D' and resid 602 through 603 747 hydrogen bonds defined for protein. 2088 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: 6.56 Time building geometry restraints manager: 5.22 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: 5304 1.34 - 1.46: 4328 1.46 - 1.59: 7371 1.59 - 1.71: 0 1.71 - 1.83: 112 Bond restraints: 17115 Sorted by residual: bond pdb=" CA GLN B 219 " pdb=" C GLN B 219 " ideal model delta sigma weight residual 1.524 1.492 0.032 1.27e-02 6.20e+03 6.42e+00 bond pdb=" C1 NAG E 2 " pdb=" O5 NAG E 2 " ideal model delta sigma weight residual 1.406 1.446 -0.040 2.00e-02 2.50e+03 3.94e+00 bond pdb=" C1 NAG E 1 " pdb=" O5 NAG E 1 " ideal model delta sigma weight residual 1.406 1.367 0.039 2.00e-02 2.50e+03 3.82e+00 bond pdb=" CA ALA D 223 " pdb=" C ALA D 223 " ideal model delta sigma weight residual 1.524 1.498 0.026 1.32e-02 5.74e+03 3.78e+00 bond pdb=" CA ALA B 220 " pdb=" C ALA B 220 " ideal model delta sigma weight residual 1.523 1.499 0.024 1.34e-02 5.57e+03 3.32e+00 ... (remaining 17110 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.84: 22803 1.84 - 3.68: 454 3.68 - 5.51: 58 5.51 - 7.35: 11 7.35 - 9.19: 3 Bond angle restraints: 23329 Sorted by residual: angle pdb=" N GLN B 219 " pdb=" CA GLN B 219 " pdb=" C GLN B 219 " ideal model delta sigma weight residual 111.07 119.32 -8.25 1.07e+00 8.73e-01 5.94e+01 angle pdb=" N VAL C 395 " pdb=" CA VAL C 395 " pdb=" C VAL C 395 " ideal model delta sigma weight residual 112.12 106.91 5.21 8.40e-01 1.42e+00 3.85e+01 angle pdb=" N GLN D 219 " pdb=" CA GLN D 219 " pdb=" C GLN D 219 " ideal model delta sigma weight residual 111.07 117.62 -6.55 1.07e+00 8.73e-01 3.75e+01 angle pdb=" C PHE D 587 " pdb=" N ASN D 588 " pdb=" CA ASN D 588 " ideal model delta sigma weight residual 121.54 128.02 -6.48 1.91e+00 2.74e-01 1.15e+01 angle pdb=" N GLN D 911 " pdb=" CA GLN D 911 " pdb=" CB GLN D 911 " ideal model delta sigma weight residual 110.28 115.04 -4.76 1.55e+00 4.16e-01 9.43e+00 ... (remaining 23324 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.45: 9771 21.45 - 42.90: 581 42.90 - 64.35: 73 64.35 - 85.80: 41 85.80 - 107.25: 11 Dihedral angle restraints: 10477 sinusoidal: 4475 harmonic: 6002 Sorted by residual: dihedral pdb=" CB CYS D 806 " pdb=" SG CYS D 806 " pdb=" SG CYS D 842 " pdb=" CB CYS D 842 " ideal model delta sinusoidal sigma weight residual -86.00 -21.60 -64.40 1 1.00e+01 1.00e-02 5.45e+01 dihedral pdb=" CA PHE B 906 " pdb=" C PHE B 906 " pdb=" N SER B 907 " pdb=" CA SER B 907 " ideal model delta harmonic sigma weight residual 180.00 154.36 25.64 0 5.00e+00 4.00e-02 2.63e+01 dihedral pdb=" CA ASN D 92 " pdb=" C ASN D 92 " pdb=" N VAL D 93 " pdb=" CA VAL D 93 " ideal model delta harmonic sigma weight residual -180.00 -158.74 -21.26 0 5.00e+00 4.00e-02 1.81e+01 ... (remaining 10474 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.182: 2668 0.182 - 0.363: 5 0.363 - 0.545: 0 0.545 - 0.726: 2 0.726 - 0.908: 2 Chirality restraints: 2677 Sorted by residual: chirality pdb=" C1 NAG J 1 " pdb=" ND2 ASN D 92 " pdb=" C2 NAG J 1 " pdb=" O5 NAG J 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.49 -0.91 2.00e-01 2.50e+01 2.06e+01 chirality pdb=" C1 NAG E 1 " pdb=" ND2 ASN B 92 " pdb=" C2 NAG E 1 " pdb=" O5 NAG E 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.62 -0.78 2.00e-01 2.50e+01 1.51e+01 chirality pdb=" C1 NAG H 1 " pdb=" ND2 ASN B 689 " pdb=" C2 NAG H 1 " pdb=" O5 NAG H 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.70 -0.70 2.00e-01 2.50e+01 1.22e+01 ... (remaining 2674 not shown) Planarity restraints: 2963 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN D 92 " 0.027 2.00e-02 2.50e+03 2.58e-02 8.34e+00 pdb=" CG ASN D 92 " -0.033 2.00e-02 2.50e+03 pdb=" OD1 ASN D 92 " 0.008 2.00e-02 2.50e+03 pdb=" ND2 ASN D 92 " -0.028 2.00e-02 2.50e+03 pdb=" C1 NAG J 1 " 0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 689 " -0.023 2.00e-02 2.50e+03 2.26e-02 6.39e+00 pdb=" CG ASN B 689 " 0.022 2.00e-02 2.50e+03 pdb=" OD1 ASN B 689 " -0.003 2.00e-02 2.50e+03 pdb=" ND2 ASN B 689 " 0.030 2.00e-02 2.50e+03 pdb=" C1 NAG H 1 " -0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP B 194 " 0.011 2.00e-02 2.50e+03 2.24e-02 5.02e+00 pdb=" C ASP B 194 " -0.039 2.00e-02 2.50e+03 pdb=" O ASP B 194 " 0.015 2.00e-02 2.50e+03 pdb=" N ASP B 195 " 0.013 2.00e-02 2.50e+03 ... (remaining 2960 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.77: 2630 2.77 - 3.30: 15464 3.30 - 3.83: 26606 3.83 - 4.37: 30267 4.37 - 4.90: 54402 Nonbonded interactions: 129369 Sorted by model distance: nonbonded pdb=" ND2 ASN B 411 " pdb=" O SER B 463 " model vdw 2.232 3.120 nonbonded pdb=" O4 NAG M 2 " pdb=" O7 NAG M 2 " model vdw 2.240 3.040 nonbonded pdb=" OD1 ASP B 562 " pdb=" OG1 THR B 564 " model vdw 2.246 3.040 nonbonded pdb=" OE1 GLU B 386 " pdb=" OH TYR B 759 " model vdw 2.250 3.040 nonbonded pdb=" OD1 ASP C 359 " pdb=" NZ LYS C 389 " model vdw 2.252 3.120 ... (remaining 129364 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 'C' } ncs_group { reference = (chain 'B' and (resid 75 through 974 or resid 1001 through 1002)) selection = (chain 'D' and (resid 75 through 974 or resid 1001 through 1002)) } ncs_group { reference = (chain 'E' and resid 1) selection = (chain 'F' and resid 1) selection = (chain 'G' and resid 1) selection = (chain 'H' and resid 1) selection = (chain 'I' and resid 1) selection = (chain 'J' and resid 1) selection = (chain 'K' and resid 1) selection = (chain 'L' and resid 1) selection = (chain 'M' and resid 1) selection = (chain 'N' and resid 1) } 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: 21.000 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: 0.010 Extract box with map and model: 0.770 Check model and map are aligned: 0.120 Set scattering table: 0.140 Process input model: 44.940 Find NCS groups from input model: 0.930 Set up NCS constraints: 0.080 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:3.090 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 71.090 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8082 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 0.040 17154 Z= 0.162 Angle : 0.646 12.735 23426 Z= 0.330 Chirality : 0.053 0.908 2677 Planarity : 0.004 0.046 2946 Dihedral : 14.396 107.252 6569 Min Nonbonded Distance : 2.232 Molprobity Statistics. All-atom Clashscore : 4.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer: Outliers : 0.17 % Allowed : 0.44 % Favored : 99.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 0.34 (0.19), residues: 2022 helix: 1.49 (0.19), residues: 780 sheet: 0.65 (0.27), residues: 410 loop : -1.24 (0.20), residues: 832 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP D 524 HIS 0.004 0.001 HIS D 740 PHE 0.021 0.001 PHE D 496 TYR 0.019 0.001 TYR D 167 ARG 0.003 0.000 ARG D 788 Details of bonding type rmsd link_NAG-ASN : bond 0.00719 ( 17) link_NAG-ASN : angle 3.94192 ( 51) link_BETA1-4 : bond 0.00991 ( 10) link_BETA1-4 : angle 3.28520 ( 30) hydrogen bonds : bond 0.19576 ( 738) hydrogen bonds : angle 6.30878 ( 2088) metal coordination : bond 0.00289 ( 4) SS BOND : bond 0.00288 ( 8) SS BOND : angle 1.99163 ( 16) covalent geometry : bond 0.00321 (17115) covalent geometry : angle 0.60741 (23329) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 158 time to evaluate : 2.219 Fit side-chains revert: symmetry clash REVERT: C 364 ASP cc_start: 0.8226 (p0) cc_final: 0.7883 (p0) REVERT: A 374 PHE cc_start: 0.7948 (m-80) cc_final: 0.7688 (m-80) outliers start: 3 outliers final: 0 residues processed: 159 average time/residue: 0.3409 time to fit residues: 83.7658 Evaluate side-chains 97 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 97 time to evaluate : 1.876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 170 optimal weight: 6.9990 chunk 153 optimal weight: 10.0000 chunk 84 optimal weight: 7.9990 chunk 52 optimal weight: 9.9990 chunk 103 optimal weight: 5.9990 chunk 81 optimal weight: 8.9990 chunk 158 optimal weight: 7.9990 chunk 61 optimal weight: 20.0000 chunk 96 optimal weight: 5.9990 chunk 117 optimal weight: 10.0000 chunk 183 optimal weight: 8.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 309 GLN C 414 HIS B 219 GLN B 516 GLN B 763 ASN D 181 GLN D 217 GLN D 219 GLN D 526 HIS D 671 HIS D 973 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3028 r_free = 0.3028 target = 0.043260 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2647 r_free = 0.2647 target = 0.032188 restraints weight = 88480.445| |-----------------------------------------------------------------------------| r_work (start): 0.2623 rms_B_bonded: 4.04 r_work: 0.2491 rms_B_bonded: 4.28 restraints_weight: 0.5000 r_work (final): 0.2491 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8995 moved from start: 0.2364 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.123 17154 Z= 0.391 Angle : 0.822 13.343 23426 Z= 0.415 Chirality : 0.052 0.434 2677 Planarity : 0.005 0.046 2946 Dihedral : 7.691 57.170 2759 Min Nonbonded Distance : 2.327 Molprobity Statistics. All-atom Clashscore : 4.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.25 % Favored : 95.75 % Rotamer: Outliers : 1.43 % Allowed : 6.62 % Favored : 91.94 % 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: 0.06 (0.19), residues: 2022 helix: 1.29 (0.19), residues: 794 sheet: 0.16 (0.26), residues: 402 loop : -1.26 (0.20), residues: 826 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP D 847 HIS 0.008 0.002 HIS B 526 PHE 0.026 0.002 PHE B 496 TYR 0.023 0.002 TYR A 334 ARG 0.005 0.001 ARG D 788 Details of bonding type rmsd link_NAG-ASN : bond 0.00677 ( 17) link_NAG-ASN : angle 3.41416 ( 51) link_BETA1-4 : bond 0.00595 ( 10) link_BETA1-4 : angle 2.83553 ( 30) hydrogen bonds : bond 0.06590 ( 738) hydrogen bonds : angle 5.35618 ( 2088) metal coordination : bond 0.00588 ( 4) SS BOND : bond 0.01396 ( 8) SS BOND : angle 2.67584 ( 16) covalent geometry : bond 0.00910 (17115) covalent geometry : angle 0.79820 (23329) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 96 time to evaluate : 2.012 Fit side-chains revert: symmetry clash REVERT: C 316 MET cc_start: 0.8951 (mmm) cc_final: 0.8713 (mmm) REVERT: C 357 ARG cc_start: 0.8985 (ptm-80) cc_final: 0.8369 (ptt180) REVERT: C 364 ASP cc_start: 0.8124 (p0) cc_final: 0.7914 (p0) REVERT: A 372 MET cc_start: 0.9109 (pmm) cc_final: 0.8702 (pmm) REVERT: A 387 GLU cc_start: 0.8897 (mm-30) cc_final: 0.8695 (mm-30) REVERT: D 716 MET cc_start: 0.9414 (OUTLIER) cc_final: 0.9012 (mmt) outliers start: 26 outliers final: 18 residues processed: 106 average time/residue: 0.2709 time to fit residues: 46.2961 Evaluate side-chains 109 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 90 time to evaluate : 2.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 359 ASP Chi-restraints excluded: chain C residue 362 SER Chi-restraints excluded: chain C residue 368 VAL Chi-restraints excluded: chain C residue 372 MET Chi-restraints excluded: chain C residue 406 VAL Chi-restraints excluded: chain A residue 323 LEU Chi-restraints excluded: chain A residue 342 ARG Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 406 VAL Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain B residue 219 GLN Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 125 MET Chi-restraints excluded: chain D residue 241 ILE Chi-restraints excluded: chain D residue 288 TYR Chi-restraints excluded: chain D residue 716 MET Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 906 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 83 optimal weight: 1.9990 chunk 168 optimal weight: 0.9990 chunk 63 optimal weight: 0.9980 chunk 59 optimal weight: 0.9990 chunk 46 optimal weight: 5.9990 chunk 54 optimal weight: 4.9990 chunk 141 optimal weight: 1.9990 chunk 4 optimal weight: 40.0000 chunk 66 optimal weight: 1.9990 chunk 92 optimal weight: 6.9990 chunk 95 optimal weight: 3.9990 overall best weight: 1.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 645 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3092 r_free = 0.3092 target = 0.045339 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2730 r_free = 0.2730 target = 0.034438 restraints weight = 87351.580| |-----------------------------------------------------------------------------| r_work (start): 0.2699 rms_B_bonded: 4.00 r_work: 0.2566 rms_B_bonded: 4.31 restraints_weight: 0.5000 r_work (final): 0.2566 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8929 moved from start: 0.2341 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 17154 Z= 0.114 Angle : 0.585 12.671 23426 Z= 0.294 Chirality : 0.044 0.343 2677 Planarity : 0.004 0.045 2946 Dihedral : 6.328 54.964 2759 Min Nonbonded Distance : 2.361 Molprobity Statistics. All-atom Clashscore : 3.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 1.32 % Allowed : 8.72 % Favored : 89.96 % 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: 0.38 (0.19), residues: 2022 helix: 1.71 (0.19), residues: 796 sheet: 0.33 (0.26), residues: 402 loop : -1.27 (0.20), residues: 824 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 892 HIS 0.004 0.001 HIS B 394 PHE 0.021 0.001 PHE D 496 TYR 0.012 0.001 TYR B 509 ARG 0.004 0.000 ARG C 403 Details of bonding type rmsd link_NAG-ASN : bond 0.00699 ( 17) link_NAG-ASN : angle 3.10698 ( 51) link_BETA1-4 : bond 0.00788 ( 10) link_BETA1-4 : angle 2.52070 ( 30) hydrogen bonds : bond 0.04520 ( 738) hydrogen bonds : angle 4.77995 ( 2088) metal coordination : bond 0.00091 ( 4) SS BOND : bond 0.00560 ( 8) SS BOND : angle 1.74442 ( 16) covalent geometry : bond 0.00247 (17115) covalent geometry : angle 0.55933 (23329) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 99 time to evaluate : 1.869 Fit side-chains REVERT: C 316 MET cc_start: 0.8850 (mmm) cc_final: 0.8439 (mmm) REVERT: C 338 LYS cc_start: 0.8022 (OUTLIER) cc_final: 0.7365 (ttmt) REVERT: C 357 ARG cc_start: 0.9030 (ptm-80) cc_final: 0.8375 (ptt180) REVERT: A 316 MET cc_start: 0.8402 (mmm) cc_final: 0.8019 (mmm) REVERT: A 357 ARG cc_start: 0.8930 (ttm-80) cc_final: 0.8525 (ttm-80) REVERT: A 364 ASP cc_start: 0.9197 (t0) cc_final: 0.8781 (p0) REVERT: A 372 MET cc_start: 0.9140 (pmm) cc_final: 0.8824 (pmm) REVERT: A 387 GLU cc_start: 0.8874 (mm-30) cc_final: 0.8605 (mt-10) REVERT: A 388 MET cc_start: 0.8649 (mmp) cc_final: 0.8228 (tpp) REVERT: B 568 LEU cc_start: 0.9606 (OUTLIER) cc_final: 0.9142 (pp) outliers start: 24 outliers final: 13 residues processed: 112 average time/residue: 0.2583 time to fit residues: 46.6485 Evaluate side-chains 103 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 88 time to evaluate : 1.848 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 338 LYS Chi-restraints excluded: chain C residue 359 ASP Chi-restraints excluded: chain A residue 323 LEU Chi-restraints excluded: chain A residue 333 SER Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 406 VAL Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain B residue 235 MET Chi-restraints excluded: chain B residue 559 VAL Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 288 TYR Chi-restraints excluded: chain D residue 716 MET Chi-restraints excluded: chain D residue 906 PHE Chi-restraints excluded: chain D residue 914 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 151 optimal weight: 6.9990 chunk 12 optimal weight: 10.0000 chunk 166 optimal weight: 10.0000 chunk 104 optimal weight: 6.9990 chunk 65 optimal weight: 9.9990 chunk 2 optimal weight: 5.9990 chunk 94 optimal weight: 8.9990 chunk 33 optimal weight: 9.9990 chunk 165 optimal weight: 5.9990 chunk 84 optimal weight: 0.0020 chunk 200 optimal weight: 4.9990 overall best weight: 4.7996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 219 GLN B 570 GLN B 924 GLN D 78 ASN D 644 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3021 r_free = 0.3021 target = 0.043237 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2640 r_free = 0.2640 target = 0.032289 restraints weight = 88420.809| |-----------------------------------------------------------------------------| r_work (start): 0.2610 rms_B_bonded: 4.03 r_work: 0.2477 rms_B_bonded: 4.30 restraints_weight: 0.5000 r_work (final): 0.2477 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8979 moved from start: 0.2752 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.077 17154 Z= 0.266 Angle : 0.680 19.551 23426 Z= 0.343 Chirality : 0.047 0.343 2677 Planarity : 0.004 0.045 2946 Dihedral : 6.302 54.764 2759 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 4.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % Rotamer: Outliers : 2.37 % Allowed : 9.27 % Favored : 88.36 % 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: 0.31 (0.19), residues: 2022 helix: 1.67 (0.19), residues: 798 sheet: 0.08 (0.26), residues: 414 loop : -1.22 (0.21), residues: 810 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 892 HIS 0.005 0.001 HIS B 526 PHE 0.021 0.002 PHE A 374 TYR 0.019 0.001 TYR B 509 ARG 0.004 0.000 ARG D 788 Details of bonding type rmsd link_NAG-ASN : bond 0.00539 ( 17) link_NAG-ASN : angle 3.15152 ( 51) link_BETA1-4 : bond 0.00635 ( 10) link_BETA1-4 : angle 2.74753 ( 30) hydrogen bonds : bond 0.05536 ( 738) hydrogen bonds : angle 4.92811 ( 2088) metal coordination : bond 0.00385 ( 4) SS BOND : bond 0.01800 ( 8) SS BOND : angle 3.14014 ( 16) covalent geometry : bond 0.00620 (17115) covalent geometry : angle 0.65305 (23329) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 87 time to evaluate : 2.007 Fit side-chains REVERT: C 316 MET cc_start: 0.8740 (mmm) cc_final: 0.8183 (mmm) REVERT: C 357 ARG cc_start: 0.9026 (ptm-80) cc_final: 0.8370 (ptt180) REVERT: A 338 LYS cc_start: 0.9018 (mppt) cc_final: 0.8753 (mppt) REVERT: A 364 ASP cc_start: 0.9225 (OUTLIER) cc_final: 0.8925 (t0) REVERT: B 255 MET cc_start: 0.8511 (mtm) cc_final: 0.8084 (mtt) REVERT: B 568 LEU cc_start: 0.9606 (OUTLIER) cc_final: 0.9152 (pp) REVERT: D 716 MET cc_start: 0.9405 (OUTLIER) cc_final: 0.9202 (mmp) outliers start: 43 outliers final: 26 residues processed: 117 average time/residue: 0.2713 time to fit residues: 51.6657 Evaluate side-chains 112 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 83 time to evaluate : 1.963 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 359 ASP Chi-restraints excluded: chain C residue 362 SER Chi-restraints excluded: chain C residue 379 LEU Chi-restraints excluded: chain A residue 323 LEU Chi-restraints excluded: chain A residue 354 MET Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 377 PHE Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 406 VAL Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 235 MET Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain B residue 559 VAL Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 914 THR Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 125 MET Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 241 ILE Chi-restraints excluded: chain D residue 288 TYR Chi-restraints excluded: chain D residue 406 THR Chi-restraints excluded: chain D residue 489 VAL Chi-restraints excluded: chain D residue 716 MET Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 906 PHE Chi-restraints excluded: chain D residue 914 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 5 optimal weight: 0.9990 chunk 28 optimal weight: 7.9990 chunk 96 optimal weight: 3.9990 chunk 136 optimal weight: 3.9990 chunk 13 optimal weight: 1.9990 chunk 55 optimal weight: 0.9990 chunk 175 optimal weight: 2.9990 chunk 9 optimal weight: 9.9990 chunk 72 optimal weight: 5.9990 chunk 123 optimal weight: 3.9990 chunk 39 optimal weight: 0.9990 overall best weight: 1.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 378 GLN ** 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 = 0.3066 r_free = 0.3066 target = 0.044557 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2693 r_free = 0.2693 target = 0.033612 restraints weight = 88245.478| |-----------------------------------------------------------------------------| r_work (start): 0.2665 rms_B_bonded: 4.07 r_work: 0.2530 rms_B_bonded: 4.39 restraints_weight: 0.5000 r_work (final): 0.2530 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8935 moved from start: 0.2804 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 17154 Z= 0.116 Angle : 0.597 19.757 23426 Z= 0.296 Chirality : 0.044 0.340 2677 Planarity : 0.004 0.045 2946 Dihedral : 5.898 53.164 2759 Min Nonbonded Distance : 2.316 Molprobity Statistics. All-atom Clashscore : 4.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.12 % Favored : 96.88 % Rotamer: Outliers : 1.99 % Allowed : 10.60 % Favored : 87.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: 0.46 (0.19), residues: 2022 helix: 1.87 (0.19), residues: 792 sheet: 0.24 (0.26), residues: 402 loop : -1.25 (0.20), residues: 828 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 885 HIS 0.005 0.001 HIS B 394 PHE 0.030 0.001 PHE A 374 TYR 0.012 0.001 TYR D 167 ARG 0.005 0.000 ARG A 357 Details of bonding type rmsd link_NAG-ASN : bond 0.00681 ( 17) link_NAG-ASN : angle 3.01001 ( 51) link_BETA1-4 : bond 0.00727 ( 10) link_BETA1-4 : angle 2.36790 ( 30) hydrogen bonds : bond 0.04097 ( 738) hydrogen bonds : angle 4.55949 ( 2088) metal coordination : bond 0.00156 ( 4) SS BOND : bond 0.00710 ( 8) SS BOND : angle 3.00260 ( 16) covalent geometry : bond 0.00259 (17115) covalent geometry : angle 0.57007 (23329) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 94 time to evaluate : 2.006 Fit side-chains revert: symmetry clash REVERT: C 316 MET cc_start: 0.8762 (mmm) cc_final: 0.8223 (mmm) REVERT: C 357 ARG cc_start: 0.9054 (ptm-80) cc_final: 0.8458 (ptt180) REVERT: A 316 MET cc_start: 0.8315 (mmm) cc_final: 0.7988 (mmm) REVERT: A 333 SER cc_start: 0.9143 (m) cc_final: 0.8899 (m) REVERT: A 364 ASP cc_start: 0.9190 (OUTLIER) cc_final: 0.8876 (t0) REVERT: B 125 MET cc_start: 0.9335 (ptp) cc_final: 0.8786 (pmm) REVERT: B 568 LEU cc_start: 0.9581 (OUTLIER) cc_final: 0.9106 (pp) REVERT: B 750 ASP cc_start: 0.8298 (t0) cc_final: 0.8048 (p0) outliers start: 36 outliers final: 18 residues processed: 115 average time/residue: 0.2719 time to fit residues: 50.9169 Evaluate side-chains 107 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 87 time to evaluate : 2.186 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 359 ASP Chi-restraints excluded: chain C residue 363 PHE Chi-restraints excluded: chain A residue 323 LEU Chi-restraints excluded: chain A residue 342 ARG Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 406 VAL Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain B residue 559 VAL Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 914 THR Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 125 MET Chi-restraints excluded: chain D residue 288 TYR Chi-restraints excluded: chain D residue 716 MET Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 906 PHE Chi-restraints excluded: chain D residue 914 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 112 optimal weight: 6.9990 chunk 22 optimal weight: 3.9990 chunk 33 optimal weight: 2.9990 chunk 26 optimal weight: 9.9990 chunk 111 optimal weight: 3.9990 chunk 197 optimal weight: 5.9990 chunk 35 optimal weight: 1.9990 chunk 91 optimal weight: 8.9990 chunk 7 optimal weight: 20.0000 chunk 75 optimal weight: 9.9990 chunk 101 optimal weight: 0.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 947 GLN ** D 378 GLN ** 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 = 0.3049 r_free = 0.3049 target = 0.044009 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2675 r_free = 0.2675 target = 0.033082 restraints weight = 89015.236| |-----------------------------------------------------------------------------| r_work (start): 0.2647 rms_B_bonded: 4.04 r_work: 0.2513 rms_B_bonded: 4.31 restraints_weight: 0.5000 r_work (final): 0.2513 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8958 moved from start: 0.2943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 17154 Z= 0.166 Angle : 0.632 22.479 23426 Z= 0.313 Chirality : 0.045 0.346 2677 Planarity : 0.004 0.045 2946 Dihedral : 5.844 53.341 2759 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 3.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 1.93 % Allowed : 10.98 % Favored : 87.09 % 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: 0.47 (0.19), residues: 2022 helix: 1.88 (0.19), residues: 794 sheet: 0.22 (0.26), residues: 402 loop : -1.23 (0.21), residues: 826 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 892 HIS 0.005 0.001 HIS B 394 PHE 0.029 0.001 PHE A 341 TYR 0.015 0.001 TYR B 509 ARG 0.005 0.000 ARG A 357 Details of bonding type rmsd link_NAG-ASN : bond 0.00575 ( 17) link_NAG-ASN : angle 2.99705 ( 51) link_BETA1-4 : bond 0.00699 ( 10) link_BETA1-4 : angle 2.44037 ( 30) hydrogen bonds : bond 0.04441 ( 738) hydrogen bonds : angle 4.50515 ( 2088) metal coordination : bond 0.00232 ( 4) SS BOND : bond 0.00896 ( 8) SS BOND : angle 4.17419 ( 16) covalent geometry : bond 0.00385 (17115) covalent geometry : angle 0.60171 (23329) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 124 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 89 time to evaluate : 1.847 Fit side-chains revert: symmetry clash REVERT: C 316 MET cc_start: 0.8793 (mmm) cc_final: 0.8243 (mmm) REVERT: C 357 ARG cc_start: 0.9070 (ptm-80) cc_final: 0.8447 (ptt180) REVERT: A 334 TYR cc_start: 0.8089 (t80) cc_final: 0.7770 (t80) REVERT: A 364 ASP cc_start: 0.9185 (OUTLIER) cc_final: 0.8834 (t0) REVERT: B 255 MET cc_start: 0.8455 (mtm) cc_final: 0.8184 (mtt) REVERT: B 568 LEU cc_start: 0.9593 (OUTLIER) cc_final: 0.9125 (pp) REVERT: B 750 ASP cc_start: 0.8284 (t0) cc_final: 0.8040 (p0) outliers start: 35 outliers final: 26 residues processed: 112 average time/residue: 0.2439 time to fit residues: 45.2668 Evaluate side-chains 116 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 88 time to evaluate : 1.853 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 359 ASP Chi-restraints excluded: chain C residue 363 PHE Chi-restraints excluded: chain A residue 323 LEU Chi-restraints excluded: chain A residue 342 ARG Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 377 PHE Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 406 VAL Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 235 MET Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain B residue 559 VAL Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 634 VAL Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 914 THR Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 125 MET Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 241 ILE Chi-restraints excluded: chain D residue 288 TYR Chi-restraints excluded: chain D residue 716 MET Chi-restraints excluded: chain D residue 718 ASP Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 906 PHE Chi-restraints excluded: chain D residue 914 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 21 optimal weight: 9.9990 chunk 131 optimal weight: 10.0000 chunk 66 optimal weight: 0.4980 chunk 37 optimal weight: 0.0170 chunk 22 optimal weight: 5.9990 chunk 30 optimal weight: 0.9990 chunk 125 optimal weight: 5.9990 chunk 59 optimal weight: 0.9990 chunk 76 optimal weight: 7.9990 chunk 151 optimal weight: 6.9990 chunk 196 optimal weight: 4.9990 overall best weight: 1.5024 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 378 GLN ** 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 = 0.3063 r_free = 0.3063 target = 0.044514 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2688 r_free = 0.2688 target = 0.033452 restraints weight = 86827.608| |-----------------------------------------------------------------------------| r_work (start): 0.2668 rms_B_bonded: 4.11 r_work: 0.2534 rms_B_bonded: 4.40 restraints_weight: 0.5000 r_work (final): 0.2534 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8925 moved from start: 0.3002 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 17154 Z= 0.109 Angle : 0.611 25.768 23426 Z= 0.297 Chirality : 0.044 0.362 2677 Planarity : 0.004 0.044 2946 Dihedral : 5.641 52.581 2759 Min Nonbonded Distance : 2.229 Molprobity Statistics. All-atom Clashscore : 3.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer: Outliers : 1.55 % Allowed : 11.81 % Favored : 86.64 % 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: 0.52 (0.19), residues: 2022 helix: 1.96 (0.19), residues: 792 sheet: 0.24 (0.26), residues: 402 loop : -1.23 (0.20), residues: 828 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 892 HIS 0.005 0.001 HIS B 394 PHE 0.018 0.001 PHE D 496 TYR 0.012 0.001 TYR B 509 ARG 0.004 0.000 ARG A 357 Details of bonding type rmsd link_NAG-ASN : bond 0.00644 ( 17) link_NAG-ASN : angle 2.94563 ( 51) link_BETA1-4 : bond 0.00699 ( 10) link_BETA1-4 : angle 2.29323 ( 30) hydrogen bonds : bond 0.03902 ( 738) hydrogen bonds : angle 4.33548 ( 2088) metal coordination : bond 0.00124 ( 4) SS BOND : bond 0.01006 ( 8) SS BOND : angle 4.42751 ( 16) covalent geometry : bond 0.00241 (17115) covalent geometry : angle 0.57955 (23329) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 92 time to evaluate : 1.980 Fit side-chains revert: symmetry clash REVERT: C 316 MET cc_start: 0.8787 (mmm) cc_final: 0.8278 (mmm) REVERT: C 342 ARG cc_start: 0.8839 (ttp-110) cc_final: 0.8627 (ttp-110) REVERT: C 357 ARG cc_start: 0.9093 (ptm-80) cc_final: 0.8500 (ptt180) REVERT: A 316 MET cc_start: 0.8418 (mmm) cc_final: 0.8146 (mmm) REVERT: A 364 ASP cc_start: 0.9182 (OUTLIER) cc_final: 0.8856 (t0) REVERT: A 387 GLU cc_start: 0.9084 (OUTLIER) cc_final: 0.8849 (tt0) REVERT: B 125 MET cc_start: 0.9334 (ptp) cc_final: 0.8796 (pmm) REVERT: B 255 MET cc_start: 0.8414 (mtm) cc_final: 0.8185 (mtt) REVERT: B 568 LEU cc_start: 0.9562 (OUTLIER) cc_final: 0.9096 (pp) REVERT: B 750 ASP cc_start: 0.8290 (t0) cc_final: 0.8080 (p0) outliers start: 28 outliers final: 22 residues processed: 108 average time/residue: 0.2382 time to fit residues: 42.4954 Evaluate side-chains 114 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 89 time to evaluate : 2.100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 359 ASP Chi-restraints excluded: chain C residue 363 PHE Chi-restraints excluded: chain A residue 323 LEU Chi-restraints excluded: chain A residue 335 CYS Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 377 PHE Chi-restraints excluded: chain A residue 378 CYS Chi-restraints excluded: chain A residue 387 GLU Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 406 VAL Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain B residue 559 VAL Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 914 THR Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 125 MET Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 288 TYR Chi-restraints excluded: chain D residue 716 MET Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 906 PHE Chi-restraints excluded: chain D residue 914 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 106 optimal weight: 8.9990 chunk 140 optimal weight: 4.9990 chunk 155 optimal weight: 4.9990 chunk 17 optimal weight: 10.0000 chunk 163 optimal weight: 0.9990 chunk 82 optimal weight: 3.9990 chunk 183 optimal weight: 0.0070 chunk 52 optimal weight: 4.9990 chunk 178 optimal weight: 8.9990 chunk 32 optimal weight: 9.9990 chunk 133 optimal weight: 5.9990 overall best weight: 3.0006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 378 GLN ** 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 = 0.3044 r_free = 0.3044 target = 0.043842 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.2669 r_free = 0.2669 target = 0.032912 restraints weight = 88905.966| |-----------------------------------------------------------------------------| r_work (start): 0.2638 rms_B_bonded: 4.04 r_work: 0.2505 rms_B_bonded: 4.32 restraints_weight: 0.5000 r_work (final): 0.2505 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8960 moved from start: 0.3126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 17154 Z= 0.172 Angle : 0.633 23.747 23426 Z= 0.312 Chirality : 0.045 0.359 2677 Planarity : 0.004 0.044 2946 Dihedral : 5.714 53.504 2759 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 3.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.91 % Favored : 96.09 % Rotamer: Outliers : 1.71 % Allowed : 12.09 % Favored : 86.20 % 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: 0.49 (0.19), residues: 2022 helix: 1.91 (0.19), residues: 788 sheet: 0.22 (0.26), residues: 414 loop : -1.23 (0.21), residues: 820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 892 HIS 0.004 0.001 HIS B 394 PHE 0.031 0.001 PHE A 341 TYR 0.016 0.001 TYR B 509 ARG 0.003 0.000 ARG A 357 Details of bonding type rmsd link_NAG-ASN : bond 0.00560 ( 17) link_NAG-ASN : angle 2.99152 ( 51) link_BETA1-4 : bond 0.00624 ( 10) link_BETA1-4 : angle 2.38703 ( 30) hydrogen bonds : bond 0.04511 ( 738) hydrogen bonds : angle 4.40665 ( 2088) metal coordination : bond 0.00249 ( 4) SS BOND : bond 0.00978 ( 8) SS BOND : angle 4.37653 ( 16) covalent geometry : bond 0.00398 (17115) covalent geometry : angle 0.60245 (23329) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 88 time to evaluate : 2.198 Fit side-chains revert: symmetry clash REVERT: C 316 MET cc_start: 0.8796 (mmm) cc_final: 0.8283 (mmm) REVERT: C 342 ARG cc_start: 0.8853 (ttp-110) cc_final: 0.8633 (ttp-110) REVERT: C 357 ARG cc_start: 0.9075 (ptm-80) cc_final: 0.8518 (ptt180) REVERT: A 316 MET cc_start: 0.8382 (mmm) cc_final: 0.7918 (mmm) REVERT: A 364 ASP cc_start: 0.9184 (OUTLIER) cc_final: 0.8847 (t0) REVERT: B 125 MET cc_start: 0.9344 (ptp) cc_final: 0.8785 (pmm) REVERT: B 568 LEU cc_start: 0.9571 (OUTLIER) cc_final: 0.9138 (pp) outliers start: 31 outliers final: 25 residues processed: 109 average time/residue: 0.3282 time to fit residues: 58.0357 Evaluate side-chains 114 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 87 time to evaluate : 2.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 359 ASP Chi-restraints excluded: chain C residue 363 PHE Chi-restraints excluded: chain A residue 323 LEU Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 377 PHE Chi-restraints excluded: chain A residue 378 CYS Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 406 VAL Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain B residue 559 VAL Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 634 VAL Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 914 THR Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 125 MET Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 205 THR Chi-restraints excluded: chain D residue 288 TYR Chi-restraints excluded: chain D residue 716 MET Chi-restraints excluded: chain D residue 718 ASP Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 906 PHE Chi-restraints excluded: chain D residue 914 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 56 optimal weight: 4.9990 chunk 81 optimal weight: 8.9990 chunk 143 optimal weight: 5.9990 chunk 19 optimal weight: 5.9990 chunk 90 optimal weight: 2.9990 chunk 17 optimal weight: 9.9990 chunk 72 optimal weight: 0.9990 chunk 62 optimal weight: 3.9990 chunk 201 optimal weight: 5.9990 chunk 51 optimal weight: 1.9990 chunk 8 optimal weight: 7.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 378 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3047 r_free = 0.3047 target = 0.043682 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.2674 r_free = 0.2674 target = 0.032692 restraints weight = 87858.921| |-----------------------------------------------------------------------------| r_work (start): 0.2638 rms_B_bonded: 4.05 r_work: 0.2502 rms_B_bonded: 4.33 restraints_weight: 0.5000 r_work (final): 0.2502 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8947 moved from start: 0.3258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 17154 Z= 0.169 Angle : 0.630 21.676 23426 Z= 0.310 Chirality : 0.045 0.365 2677 Planarity : 0.004 0.045 2946 Dihedral : 5.717 52.694 2759 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 3.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 1.60 % Allowed : 12.25 % Favored : 86.15 % 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: 0.48 (0.19), residues: 2022 helix: 1.90 (0.19), residues: 786 sheet: 0.25 (0.26), residues: 406 loop : -1.22 (0.20), residues: 830 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 892 HIS 0.004 0.001 HIS B 394 PHE 0.017 0.001 PHE D 496 TYR 0.015 0.001 TYR B 509 ARG 0.004 0.000 ARG D 837 Details of bonding type rmsd link_NAG-ASN : bond 0.00595 ( 17) link_NAG-ASN : angle 3.01555 ( 51) link_BETA1-4 : bond 0.00659 ( 10) link_BETA1-4 : angle 2.36830 ( 30) hydrogen bonds : bond 0.04449 ( 738) hydrogen bonds : angle 4.40023 ( 2088) metal coordination : bond 0.00240 ( 4) SS BOND : bond 0.00937 ( 8) SS BOND : angle 4.27087 ( 16) covalent geometry : bond 0.00393 (17115) covalent geometry : angle 0.59915 (23329) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 87 time to evaluate : 2.111 Fit side-chains revert: symmetry clash REVERT: C 316 MET cc_start: 0.8731 (mmm) cc_final: 0.8215 (mmm) REVERT: C 342 ARG cc_start: 0.8861 (ttp-110) cc_final: 0.8639 (ttp-110) REVERT: C 357 ARG cc_start: 0.9081 (ptm-80) cc_final: 0.8535 (ptt180) REVERT: A 316 MET cc_start: 0.8374 (mmm) cc_final: 0.7869 (mmm) REVERT: A 364 ASP cc_start: 0.9151 (t0) cc_final: 0.8840 (t0) REVERT: B 125 MET cc_start: 0.9327 (ptp) cc_final: 0.8766 (pmm) REVERT: B 255 MET cc_start: 0.8365 (mtm) cc_final: 0.8144 (mtt) REVERT: B 568 LEU cc_start: 0.9565 (OUTLIER) cc_final: 0.9131 (pp) outliers start: 29 outliers final: 25 residues processed: 107 average time/residue: 0.2721 time to fit residues: 46.9689 Evaluate side-chains 111 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 85 time to evaluate : 2.116 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 359 ASP Chi-restraints excluded: chain C residue 363 PHE Chi-restraints excluded: chain A residue 323 LEU Chi-restraints excluded: chain A residue 377 PHE Chi-restraints excluded: chain A residue 378 CYS Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 406 VAL Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain B residue 558 VAL Chi-restraints excluded: chain B residue 559 VAL Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 634 VAL Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 914 THR Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 125 MET Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 288 TYR Chi-restraints excluded: chain D residue 716 MET Chi-restraints excluded: chain D residue 718 ASP Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 906 PHE Chi-restraints excluded: chain D residue 914 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 86 optimal weight: 0.0870 chunk 130 optimal weight: 0.7980 chunk 27 optimal weight: 10.0000 chunk 97 optimal weight: 6.9990 chunk 61 optimal weight: 10.0000 chunk 192 optimal weight: 0.7980 chunk 125 optimal weight: 5.9990 chunk 22 optimal weight: 3.9990 chunk 30 optimal weight: 10.0000 chunk 177 optimal weight: 2.9990 chunk 57 optimal weight: 9.9990 overall best weight: 1.7362 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 378 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3065 r_free = 0.3065 target = 0.044277 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2695 r_free = 0.2695 target = 0.033308 restraints weight = 87427.730| |-----------------------------------------------------------------------------| r_work (start): 0.2660 rms_B_bonded: 4.04 r_work: 0.2527 rms_B_bonded: 4.33 restraints_weight: 0.5000 r_work (final): 0.2527 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8921 moved from start: 0.3291 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 17154 Z= 0.118 Angle : 0.602 20.670 23426 Z= 0.293 Chirality : 0.044 0.329 2677 Planarity : 0.004 0.045 2946 Dihedral : 5.554 52.424 2759 Min Nonbonded Distance : 2.250 Molprobity Statistics. All-atom Clashscore : 3.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 1.49 % Allowed : 12.42 % Favored : 86.09 % 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: 0.57 (0.19), residues: 2022 helix: 1.99 (0.19), residues: 784 sheet: 0.33 (0.25), residues: 416 loop : -1.21 (0.21), residues: 822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 892 HIS 0.005 0.001 HIS B 394 PHE 0.016 0.001 PHE D 496 TYR 0.012 0.001 TYR B 509 ARG 0.007 0.000 ARG D 387 Details of bonding type rmsd link_NAG-ASN : bond 0.00609 ( 17) link_NAG-ASN : angle 2.91410 ( 51) link_BETA1-4 : bond 0.00677 ( 10) link_BETA1-4 : angle 2.25047 ( 30) hydrogen bonds : bond 0.03926 ( 738) hydrogen bonds : angle 4.28466 ( 2088) metal coordination : bond 0.00139 ( 4) SS BOND : bond 0.00811 ( 8) SS BOND : angle 4.16660 ( 16) covalent geometry : bond 0.00267 (17115) covalent geometry : angle 0.57198 (23329) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4044 Ramachandran restraints generated. 2022 Oldfield, 0 Emsley, 2022 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 87 time to evaluate : 1.886 Fit side-chains revert: symmetry clash REVERT: C 316 MET cc_start: 0.8751 (mmm) cc_final: 0.8223 (mmm) REVERT: C 342 ARG cc_start: 0.8858 (ttp-110) cc_final: 0.8654 (ttp-110) REVERT: C 357 ARG cc_start: 0.9077 (ptm-80) cc_final: 0.8547 (ptt180) REVERT: A 316 MET cc_start: 0.8379 (mmm) cc_final: 0.7962 (mmm) REVERT: A 363 PHE cc_start: 0.9158 (p90) cc_final: 0.8865 (p90) REVERT: A 364 ASP cc_start: 0.9151 (t0) cc_final: 0.8849 (t0) REVERT: B 125 MET cc_start: 0.9291 (ptp) cc_final: 0.8748 (pmm) REVERT: B 255 MET cc_start: 0.8350 (mtm) cc_final: 0.8134 (mtt) REVERT: B 568 LEU cc_start: 0.9541 (OUTLIER) cc_final: 0.9107 (pp) outliers start: 27 outliers final: 19 residues processed: 106 average time/residue: 0.2541 time to fit residues: 44.1613 Evaluate side-chains 107 residues out of total 1812 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 87 time to evaluate : 1.850 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 336 VAL Chi-restraints excluded: chain C residue 359 ASP Chi-restraints excluded: chain C residue 363 PHE Chi-restraints excluded: chain A residue 323 LEU Chi-restraints excluded: chain A residue 378 CYS Chi-restraints excluded: chain A residue 390 ILE Chi-restraints excluded: chain A residue 406 VAL Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 288 TYR Chi-restraints excluded: chain B residue 559 VAL Chi-restraints excluded: chain B residue 568 LEU Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 914 THR Chi-restraints excluded: chain D residue 125 MET Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 406 THR Chi-restraints excluded: chain D residue 716 MET Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 906 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 202 random chunks: chunk 102 optimal weight: 0.0370 chunk 186 optimal weight: 3.9990 chunk 167 optimal weight: 6.9990 chunk 178 optimal weight: 8.9990 chunk 149 optimal weight: 8.9990 chunk 2 optimal weight: 6.9990 chunk 110 optimal weight: 0.7980 chunk 138 optimal weight: 6.9990 chunk 30 optimal weight: 10.0000 chunk 193 optimal weight: 5.9990 chunk 70 optimal weight: 2.9990 overall best weight: 2.7664 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 369 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3041 r_free = 0.3041 target = 0.043641 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.2664 r_free = 0.2664 target = 0.032606 restraints weight = 87908.898| |-----------------------------------------------------------------------------| r_work (start): 0.2640 rms_B_bonded: 4.07 r_work: 0.2504 rms_B_bonded: 4.35 restraints_weight: 0.5000 r_work (final): 0.2504 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8955 moved from start: 0.3344 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 17154 Z= 0.160 Angle : 0.618 19.819 23426 Z= 0.302 Chirality : 0.045 0.349 2677 Planarity : 0.004 0.044 2946 Dihedral : 5.589 53.151 2759 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 3.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.56 % Favored : 96.44 % Rotamer: Outliers : 1.55 % Allowed : 12.25 % Favored : 86.20 % 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: 0.60 (0.19), residues: 2022 helix: 1.95 (0.19), residues: 786 sheet: 0.45 (0.26), residues: 396 loop : -1.17 (0.20), residues: 840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 892 HIS 0.004 0.001 HIS B 394 PHE 0.017 0.001 PHE D 496 TYR 0.029 0.001 TYR A 334 ARG 0.009 0.000 ARG D 387 Details of bonding type rmsd link_NAG-ASN : bond 0.00577 ( 17) link_NAG-ASN : angle 2.96749 ( 51) link_BETA1-4 : bond 0.00646 ( 10) link_BETA1-4 : angle 2.33163 ( 30) hydrogen bonds : bond 0.04330 ( 738) hydrogen bonds : angle 4.33727 ( 2088) metal coordination : bond 0.00237 ( 4) SS BOND : bond 0.00808 ( 8) SS BOND : angle 4.09273 ( 16) covalent geometry : bond 0.00371 (17115) covalent geometry : angle 0.58785 (23329) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8318.21 seconds wall clock time: 147 minutes 49.25 seconds (8869.25 seconds total)