Starting phenix.real_space_refine on Tue May 20 07:34:33 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8xj7_38395/05_2025/8xj7_38395.cif Found real_map, /net/cci-nas-00/data/ceres_data/8xj7_38395/05_2025/8xj7_38395.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.74 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8xj7_38395/05_2025/8xj7_38395.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8xj7_38395/05_2025/8xj7_38395.map" model { file = "/net/cci-nas-00/data/ceres_data/8xj7_38395/05_2025/8xj7_38395.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8xj7_38395/05_2025/8xj7_38395.cif" } resolution = 2.74 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.128 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: 6 Type Number sf(0) Gaussians P 22 5.49 5 Mg 3 5.21 5 S 94 5.16 5 C 12486 2.51 5 N 3299 2.21 5 O 3691 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 16 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 19595 Number of models: 1 Model: "" Number of chains: 13 Chain: "A" Number of atoms: 3035 Number of conformers: 1 Conformer: "" Number of residues, atoms: 377, 3035 Classifications: {'peptide': 377} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 17, 'TRANS': 358} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "B" Number of atoms: 3601 Number of conformers: 1 Conformer: "" Number of residues, atoms: 452, 3601 Classifications: {'peptide': 452} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 431} Chain breaks: 1 Unresolved non-hydrogen bonds: 71 Unresolved non-hydrogen angles: 85 Unresolved non-hydrogen dihedrals: 63 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'TYR:plan': 2, 'GLN:plan1': 1, 'ASN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 39 Chain: "C" Number of atoms: 3666 Number of conformers: 1 Conformer: "" Number of residues, atoms: 454, 3666 Classifications: {'peptide': 454} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 433} Chain breaks: 1 Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 18 Chain: "D" Number of atoms: 3611 Number of conformers: 1 Conformer: "" Number of residues, atoms: 452, 3611 Classifications: {'peptide': 452} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 431} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 68 Unresolved non-hydrogen dihedrals: 50 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 27 Chain: "E" Number of atoms: 2934 Number of conformers: 1 Conformer: "" Number of residues, atoms: 364, 2934 Classifications: {'peptide': 364} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 15, 'TRANS': 346} Chain breaks: 3 Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'GLU:plan': 4, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 19 Chain: "F" Number of atoms: 2447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 321, 2447 Classifications: {'peptide': 321} Incomplete info: {'truncation_to_alanine': 43} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 307} Chain breaks: 6 Unresolved non-hydrogen bonds: 174 Unresolved non-hydrogen angles: 210 Unresolved non-hydrogen dihedrals: 147 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 5, 'PHE:plan': 2, 'GLU:plan': 8, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 107 Chain: "X" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 120 Classifications: {'DNA': 6} Link IDs: {'rna3p': 5} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ANP': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ANP': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 2 Chain: "F" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ANP': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 2 Time building chain proxies: 11.81, per 1000 atoms: 0.60 Number of scatterers: 19595 At special positions: 0 Unit cell: (115.271, 128.199, 130.353, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 94 16.00 P 22 15.00 Mg 3 11.99 O 3691 8.00 N 3299 7.00 C 12486 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 5.02 Conformation dependent library (CDL) restraints added in 2.5 seconds 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4630 Finding SS restraints... Secondary structure from input PDB file: 118 helices and 33 sheets defined 43.3% alpha, 11.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.44 Creating SS restraints... Processing helix chain 'A' and resid 324 through 336 removed outlier: 3.544A pdb=" N THR A 336 " --> pdb=" O ARG A 332 " (cutoff:3.500A) Processing helix chain 'A' and resid 362 through 371 Processing helix chain 'A' and resid 372 through 374 No H-bonds generated for 'chain 'A' and resid 372 through 374' Processing helix chain 'A' and resid 376 through 381 removed outlier: 4.038A pdb=" N SER A 381 " --> pdb=" O LYS A 377 " (cutoff:3.500A) Processing helix chain 'A' and resid 382 through 384 No H-bonds generated for 'chain 'A' and resid 382 through 384' Processing helix chain 'A' and resid 385 through 400 Processing helix chain 'A' and resid 430 through 435 removed outlier: 3.833A pdb=" N LYS A 435 " --> pdb=" O ASP A 431 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 469 removed outlier: 3.922A pdb=" N GLU A 459 " --> pdb=" O SER A 455 " (cutoff:3.500A) Processing helix chain 'A' and resid 475 through 489 removed outlier: 3.730A pdb=" N CYS A 489 " --> pdb=" O THR A 485 " (cutoff:3.500A) Processing helix chain 'A' and resid 508 through 521 Processing helix chain 'A' and resid 529 through 534 Processing helix chain 'A' and resid 541 through 546 Processing helix chain 'A' and resid 570 through 579 removed outlier: 3.700A pdb=" N ILE A 574 " --> pdb=" O ARG A 570 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYS A 575 " --> pdb=" O SER A 571 " (cutoff:3.500A) Processing helix chain 'A' and resid 617 through 619 No H-bonds generated for 'chain 'A' and resid 617 through 619' Processing helix chain 'A' and resid 638 through 642 Processing helix chain 'A' and resid 652 through 654 No H-bonds generated for 'chain 'A' and resid 652 through 654' Processing helix chain 'A' and resid 655 through 661 Processing helix chain 'A' and resid 664 through 680 removed outlier: 3.524A pdb=" N TYR A 670 " --> pdb=" O PHE A 666 " (cutoff:3.500A) Processing helix chain 'A' and resid 695 through 700 removed outlier: 4.565A pdb=" N TYR A 699 " --> pdb=" O ASP A 695 " (cutoff:3.500A) Processing helix chain 'B' and resid 325 through 336 Processing helix chain 'B' and resid 362 through 371 Processing helix chain 'B' and resid 372 through 375 removed outlier: 3.503A pdb=" N LEU B 375 " --> pdb=" O ARG B 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 372 through 375' Processing helix chain 'B' and resid 376 through 381 removed outlier: 3.825A pdb=" N SER B 381 " --> pdb=" O LYS B 377 " (cutoff:3.500A) Processing helix chain 'B' and resid 382 through 384 No H-bonds generated for 'chain 'B' and resid 382 through 384' Processing helix chain 'B' and resid 385 through 400 Processing helix chain 'B' and resid 430 through 435 removed outlier: 3.826A pdb=" N LYS B 435 " --> pdb=" O ASP B 431 " (cutoff:3.500A) Processing helix chain 'B' and resid 455 through 469 removed outlier: 3.897A pdb=" N GLU B 459 " --> pdb=" O SER B 455 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLU B 460 " --> pdb=" O PRO B 456 " (cutoff:3.500A) Processing helix chain 'B' and resid 476 through 488 Processing helix chain 'B' and resid 489 through 491 No H-bonds generated for 'chain 'B' and resid 489 through 491' Processing helix chain 'B' and resid 508 through 521 Processing helix chain 'B' and resid 529 through 534 Processing helix chain 'B' and resid 541 through 546 Processing helix chain 'B' and resid 570 through 579 removed outlier: 4.043A pdb=" N ILE B 574 " --> pdb=" O ARG B 570 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LYS B 575 " --> pdb=" O SER B 571 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N THR B 578 " --> pdb=" O ILE B 574 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU B 579 " --> pdb=" O LYS B 575 " (cutoff:3.500A) Processing helix chain 'B' and resid 636 through 641 removed outlier: 3.830A pdb=" N ASN B 641 " --> pdb=" O GLU B 637 " (cutoff:3.500A) Processing helix chain 'B' and resid 654 through 661 Processing helix chain 'B' and resid 664 through 680 removed outlier: 3.566A pdb=" N LEU B 669 " --> pdb=" O ARG B 665 " (cutoff:3.500A) Processing helix chain 'B' and resid 693 through 695 No H-bonds generated for 'chain 'B' and resid 693 through 695' Processing helix chain 'B' and resid 696 through 705 removed outlier: 3.501A pdb=" N THR B 704 " --> pdb=" O LEU B 700 " (cutoff:3.500A) Processing helix chain 'B' and resid 714 through 719 removed outlier: 4.236A pdb=" N THR B 718 " --> pdb=" O PRO B 715 " (cutoff:3.500A) Processing helix chain 'B' and resid 735 through 744 Processing helix chain 'B' and resid 748 through 763 removed outlier: 3.929A pdb=" N PHE B 752 " --> pdb=" O ASN B 748 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N HIS B 754 " --> pdb=" O ARG B 750 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N ASP B 755 " --> pdb=" O LEU B 751 " (cutoff:3.500A) Processing helix chain 'C' and resid 325 through 335 Processing helix chain 'C' and resid 363 through 371 Processing helix chain 'C' and resid 372 through 375 removed outlier: 3.610A pdb=" N LEU C 375 " --> pdb=" O ARG C 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 372 through 375' Processing helix chain 'C' and resid 376 through 381 removed outlier: 4.011A pdb=" N SER C 381 " --> pdb=" O LYS C 377 " (cutoff:3.500A) Processing helix chain 'C' and resid 382 through 384 No H-bonds generated for 'chain 'C' and resid 382 through 384' Processing helix chain 'C' and resid 385 through 400 Processing helix chain 'C' and resid 430 through 435 removed outlier: 3.798A pdb=" N LYS C 435 " --> pdb=" O ASP C 431 " (cutoff:3.500A) Processing helix chain 'C' and resid 455 through 469 removed outlier: 3.788A pdb=" N GLU C 460 " --> pdb=" O PRO C 456 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASN C 463 " --> pdb=" O GLU C 459 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N ASN C 466 " --> pdb=" O MET C 462 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASP C 467 " --> pdb=" O ASN C 463 " (cutoff:3.500A) Processing helix chain 'C' and resid 476 through 488 Processing helix chain 'C' and resid 489 through 491 No H-bonds generated for 'chain 'C' and resid 489 through 491' Processing helix chain 'C' and resid 508 through 521 Processing helix chain 'C' and resid 529 through 534 Processing helix chain 'C' and resid 541 through 546 Processing helix chain 'C' and resid 571 through 577 Processing helix chain 'C' and resid 614 through 619 Processing helix chain 'C' and resid 635 through 641 Processing helix chain 'C' and resid 654 through 661 removed outlier: 3.535A pdb=" N LYS C 658 " --> pdb=" O GLY C 654 " (cutoff:3.500A) Processing helix chain 'C' and resid 664 through 680 Processing helix chain 'C' and resid 693 through 695 No H-bonds generated for 'chain 'C' and resid 693 through 695' Processing helix chain 'C' and resid 696 through 705 Processing helix chain 'C' and resid 710 through 714 removed outlier: 3.550A pdb=" N HIS C 713 " --> pdb=" O SER C 710 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ILE C 714 " --> pdb=" O VAL C 711 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 710 through 714' Processing helix chain 'C' and resid 716 through 723 removed outlier: 4.405A pdb=" N LYS C 722 " --> pdb=" O THR C 718 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LYS C 723 " --> pdb=" O ASP C 719 " (cutoff:3.500A) Processing helix chain 'C' and resid 735 through 744 Processing helix chain 'C' and resid 748 through 764 removed outlier: 7.386A pdb=" N HIS C 754 " --> pdb=" O ARG C 750 " (cutoff:3.500A) removed outlier: 6.057A pdb=" N ASP C 755 " --> pdb=" O LEU C 751 " (cutoff:3.500A) Processing helix chain 'D' and resid 325 through 335 Processing helix chain 'D' and resid 363 through 371 Processing helix chain 'D' and resid 372 through 374 No H-bonds generated for 'chain 'D' and resid 372 through 374' Processing helix chain 'D' and resid 376 through 381 removed outlier: 3.530A pdb=" N SER D 381 " --> pdb=" O LYS D 377 " (cutoff:3.500A) Processing helix chain 'D' and resid 382 through 384 No H-bonds generated for 'chain 'D' and resid 382 through 384' Processing helix chain 'D' and resid 385 through 400 Processing helix chain 'D' and resid 430 through 434 Processing helix chain 'D' and resid 454 through 469 removed outlier: 4.226A pdb=" N MET D 458 " --> pdb=" O ASP D 454 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLU D 459 " --> pdb=" O SER D 455 " (cutoff:3.500A) Processing helix chain 'D' and resid 475 through 489 removed outlier: 3.878A pdb=" N CYS D 489 " --> pdb=" O THR D 485 " (cutoff:3.500A) Processing helix chain 'D' and resid 508 through 521 Processing helix chain 'D' and resid 529 through 534 removed outlier: 3.544A pdb=" N ASP D 534 " --> pdb=" O THR D 530 " (cutoff:3.500A) Processing helix chain 'D' and resid 541 through 546 Processing helix chain 'D' and resid 570 through 577 removed outlier: 3.841A pdb=" N ILE D 574 " --> pdb=" O ARG D 570 " (cutoff:3.500A) Processing helix chain 'D' and resid 654 through 659 Processing helix chain 'D' and resid 666 through 680 Processing helix chain 'D' and resid 693 through 695 No H-bonds generated for 'chain 'D' and resid 693 through 695' Processing helix chain 'D' and resid 696 through 704 Processing helix chain 'D' and resid 716 through 722 removed outlier: 4.529A pdb=" N LYS D 722 " --> pdb=" O THR D 718 " (cutoff:3.500A) Processing helix chain 'D' and resid 735 through 745 removed outlier: 3.513A pdb=" N LYS D 745 " --> pdb=" O GLN D 741 " (cutoff:3.500A) Processing helix chain 'D' and resid 748 through 753 Processing helix chain 'D' and resid 758 through 763 Processing helix chain 'E' and resid 325 through 335 Processing helix chain 'E' and resid 363 through 371 Processing helix chain 'E' and resid 372 through 375 removed outlier: 3.932A pdb=" N LEU E 375 " --> pdb=" O ARG E 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 372 through 375' Processing helix chain 'E' and resid 376 through 381 removed outlier: 3.896A pdb=" N SER E 381 " --> pdb=" O LYS E 377 " (cutoff:3.500A) Processing helix chain 'E' and resid 382 through 384 No H-bonds generated for 'chain 'E' and resid 382 through 384' Processing helix chain 'E' and resid 385 through 400 Processing helix chain 'E' and resid 430 through 436 removed outlier: 3.983A pdb=" N LYS E 435 " --> pdb=" O ASP E 432 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR E 436 " --> pdb=" O ALA E 433 " (cutoff:3.500A) Processing helix chain 'E' and resid 454 through 469 removed outlier: 4.170A pdb=" N MET E 458 " --> pdb=" O ASP E 454 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLU E 459 " --> pdb=" O SER E 455 " (cutoff:3.500A) Processing helix chain 'E' and resid 476 through 488 Processing helix chain 'E' and resid 509 through 521 Processing helix chain 'E' and resid 529 through 534 Processing helix chain 'E' and resid 570 through 577 removed outlier: 3.623A pdb=" N ILE E 574 " --> pdb=" O ARG E 570 " (cutoff:3.500A) Processing helix chain 'E' and resid 632 through 634 No H-bonds generated for 'chain 'E' and resid 632 through 634' Processing helix chain 'E' and resid 635 through 641 removed outlier: 3.704A pdb=" N GLU E 640 " --> pdb=" O ARG E 636 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ASN E 641 " --> pdb=" O GLU E 637 " (cutoff:3.500A) Processing helix chain 'E' and resid 655 through 659 Processing helix chain 'E' and resid 664 through 680 Processing helix chain 'E' and resid 695 through 704 removed outlier: 4.470A pdb=" N TYR E 699 " --> pdb=" O ASP E 695 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N THR E 704 " --> pdb=" O LEU E 700 " (cutoff:3.500A) Processing helix chain 'F' and resid 325 through 335 Processing helix chain 'F' and resid 362 through 372 removed outlier: 3.946A pdb=" N LYS F 366 " --> pdb=" O PRO F 362 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG F 372 " --> pdb=" O ILE F 368 " (cutoff:3.500A) Processing helix chain 'F' and resid 373 through 375 No H-bonds generated for 'chain 'F' and resid 373 through 375' Processing helix chain 'F' and resid 376 through 381 removed outlier: 3.683A pdb=" N SER F 381 " --> pdb=" O LYS F 377 " (cutoff:3.500A) Processing helix chain 'F' and resid 382 through 384 No H-bonds generated for 'chain 'F' and resid 382 through 384' Processing helix chain 'F' and resid 385 through 400 Processing helix chain 'F' and resid 430 through 434 Processing helix chain 'F' and resid 454 through 469 removed outlier: 4.662A pdb=" N MET F 458 " --> pdb=" O ASP F 454 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N GLU F 459 " --> pdb=" O SER F 455 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE F 468 " --> pdb=" O ILE F 464 " (cutoff:3.500A) Processing helix chain 'F' and resid 478 through 488 Processing helix chain 'F' and resid 509 through 521 Processing helix chain 'F' and resid 544 through 548 removed outlier: 3.541A pdb=" N HIS F 548 " --> pdb=" O ALA F 545 " (cutoff:3.500A) Processing helix chain 'F' and resid 570 through 579 removed outlier: 3.748A pdb=" N THR F 578 " --> pdb=" O ILE F 574 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU F 579 " --> pdb=" O LYS F 575 " (cutoff:3.500A) Processing helix chain 'F' and resid 614 through 619 Processing helix chain 'F' and resid 654 through 659 Processing helix chain 'F' and resid 664 through 680 Processing sheet with id=AA1, first strand: chain 'A' and resid 339 through 341 Processing sheet with id=AA2, first strand: chain 'A' and resid 412 through 415 removed outlier: 3.534A pdb=" N GLY A 418 " --> pdb=" O PHE A 415 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 524 through 526 removed outlier: 6.224A pdb=" N VAL A 553 " --> pdb=" O ILE A 601 " (cutoff:3.500A) removed outlier: 7.634A pdb=" N ASP A 603 " --> pdb=" O VAL A 553 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N CYS A 555 " --> pdb=" O ASP A 603 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N THR A 499 " --> pdb=" O ILE A 602 " (cutoff:3.500A) removed outlier: 7.707A pdb=" N THR A 604 " --> pdb=" O THR A 499 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N PHE A 501 " --> pdb=" O THR A 604 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 581 through 583 Processing sheet with id=AA5, first strand: chain 'A' and resid 628 through 631 removed outlier: 6.572A pdb=" N HIS A 629 " --> pdb=" O LYS A 649 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'B' and resid 339 through 341 Processing sheet with id=AA7, first strand: chain 'B' and resid 412 through 414 Processing sheet with id=AA8, first strand: chain 'B' and resid 524 through 526 removed outlier: 6.347A pdb=" N VAL B 553 " --> pdb=" O ILE B 601 " (cutoff:3.500A) removed outlier: 7.812A pdb=" N ASP B 603 " --> pdb=" O VAL B 553 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N CYS B 555 " --> pdb=" O ASP B 603 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N LEU B 498 " --> pdb=" O ALA B 622 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N VAL B 624 " --> pdb=" O LEU B 498 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N PHE B 500 " --> pdb=" O VAL B 624 " (cutoff:3.500A) removed outlier: 7.222A pdb=" N PHE B 626 " --> pdb=" O PHE B 500 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N PHE B 502 " --> pdb=" O PHE B 626 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 581 through 583 Processing sheet with id=AB1, first strand: chain 'B' and resid 628 through 631 removed outlier: 6.276A pdb=" N HIS B 629 " --> pdb=" O LYS B 649 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'B' and resid 706 through 707 Processing sheet with id=AB3, first strand: chain 'C' and resid 339 through 341 Processing sheet with id=AB4, first strand: chain 'C' and resid 412 through 414 Processing sheet with id=AB5, first strand: chain 'C' and resid 524 through 526 removed outlier: 6.295A pdb=" N VAL C 553 " --> pdb=" O ILE C 601 " (cutoff:3.500A) removed outlier: 7.645A pdb=" N ASP C 603 " --> pdb=" O VAL C 553 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N CYS C 555 " --> pdb=" O ASP C 603 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N LEU C 498 " --> pdb=" O ALA C 622 " (cutoff:3.500A) removed outlier: 7.760A pdb=" N VAL C 624 " --> pdb=" O LEU C 498 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N PHE C 500 " --> pdb=" O VAL C 624 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N PHE C 626 " --> pdb=" O PHE C 500 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N PHE C 502 " --> pdb=" O PHE C 626 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 581 through 583 Processing sheet with id=AB7, first strand: chain 'C' and resid 628 through 631 removed outlier: 6.548A pdb=" N HIS C 629 " --> pdb=" O LYS C 649 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'C' and resid 706 through 708 Processing sheet with id=AB9, first strand: chain 'C' and resid 726 through 728 removed outlier: 3.756A pdb=" N ILE C 726 " --> pdb=" O THR C 733 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 339 through 341 Processing sheet with id=AC2, first strand: chain 'D' and resid 412 through 414 Processing sheet with id=AC3, first strand: chain 'D' and resid 524 through 527 removed outlier: 4.374A pdb=" N SER D 556 " --> pdb=" O THR D 527 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N VAL D 553 " --> pdb=" O ILE D 601 " (cutoff:3.500A) removed outlier: 7.750A pdb=" N ASP D 603 " --> pdb=" O VAL D 553 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N CYS D 555 " --> pdb=" O ASP D 603 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N THR D 499 " --> pdb=" O ILE D 602 " (cutoff:3.500A) removed outlier: 7.498A pdb=" N THR D 604 " --> pdb=" O THR D 499 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE D 501 " --> pdb=" O THR D 604 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N LEU D 498 " --> pdb=" O ALA D 622 " (cutoff:3.500A) removed outlier: 7.732A pdb=" N VAL D 624 " --> pdb=" O LEU D 498 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N PHE D 500 " --> pdb=" O VAL D 624 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N PHE D 626 " --> pdb=" O PHE D 500 " (cutoff:3.500A) removed outlier: 7.188A pdb=" N PHE D 502 " --> pdb=" O PHE D 626 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'D' and resid 581 through 583 Processing sheet with id=AC5, first strand: chain 'D' and resid 629 through 631 removed outlier: 6.575A pdb=" N HIS D 629 " --> pdb=" O LYS D 649 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'D' and resid 706 through 707 Processing sheet with id=AC7, first strand: chain 'D' and resid 726 through 728 Processing sheet with id=AC8, first strand: chain 'E' and resid 339 through 341 Processing sheet with id=AC9, first strand: chain 'E' and resid 412 through 415 removed outlier: 3.780A pdb=" N GLY E 418 " --> pdb=" O PHE E 415 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N MET E 426 " --> pdb=" O ASP E 421 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'E' and resid 524 through 527 removed outlier: 6.846A pdb=" N VAL E 525 " --> pdb=" O PHE E 554 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'E' and resid 628 through 631 Processing sheet with id=AD3, first strand: chain 'F' and resid 339 through 341 removed outlier: 4.321A pdb=" N HIS F 347 " --> pdb=" O ASN F 358 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'F' and resid 412 through 415 removed outlier: 3.849A pdb=" N GLY F 418 " --> pdb=" O PHE F 415 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'F' and resid 524 through 527 removed outlier: 6.322A pdb=" N VAL F 525 " --> pdb=" O PHE F 554 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N VAL F 553 " --> pdb=" O ILE F 601 " (cutoff:3.500A) removed outlier: 7.865A pdb=" N ASP F 603 " --> pdb=" O VAL F 553 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N CYS F 555 " --> pdb=" O ASP F 603 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N THR F 499 " --> pdb=" O ILE F 600 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N LEU F 498 " --> pdb=" O ALA F 622 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N VAL F 624 " --> pdb=" O LEU F 498 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N PHE F 500 " --> pdb=" O VAL F 624 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'F' and resid 628 through 631 659 hydrogen bonds defined for protein. 1902 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: 6.25 Time building geometry restraints manager: 5.83 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.30: 3194 1.30 - 1.43: 5063 1.43 - 1.56: 11577 1.56 - 1.69: 38 1.69 - 1.81: 141 Bond restraints: 20013 Sorted by residual: bond pdb=" O3A ANP C 801 " pdb=" PB ANP C 801 " ideal model delta sigma weight residual 1.700 1.557 0.143 2.00e-02 2.50e+03 5.12e+01 bond pdb=" O3A ANP E 801 " pdb=" PB ANP E 801 " ideal model delta sigma weight residual 1.700 1.557 0.143 2.00e-02 2.50e+03 5.09e+01 bond pdb=" O3A ANP A 801 " pdb=" PB ANP A 801 " ideal model delta sigma weight residual 1.700 1.557 0.143 2.00e-02 2.50e+03 5.08e+01 bond pdb=" O3A ANP B 801 " pdb=" PB ANP B 801 " ideal model delta sigma weight residual 1.700 1.558 0.142 2.00e-02 2.50e+03 5.06e+01 bond pdb=" O3A ANP D 801 " pdb=" PB ANP D 801 " ideal model delta sigma weight residual 1.700 1.558 0.142 2.00e-02 2.50e+03 5.06e+01 ... (remaining 20008 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.59: 26948 3.59 - 7.18: 147 7.18 - 10.77: 21 10.77 - 14.36: 6 14.36 - 17.95: 4 Bond angle restraints: 27126 Sorted by residual: angle pdb=" PB ANP C 801 " pdb=" N3B ANP C 801 " pdb=" PG ANP C 801 " ideal model delta sigma weight residual 126.95 109.00 17.95 3.00e+00 1.11e-01 3.58e+01 angle pdb=" PB ANP B 801 " pdb=" N3B ANP B 801 " pdb=" PG ANP B 801 " ideal model delta sigma weight residual 126.95 109.17 17.78 3.00e+00 1.11e-01 3.51e+01 angle pdb=" PB ANP A 801 " pdb=" N3B ANP A 801 " pdb=" PG ANP A 801 " ideal model delta sigma weight residual 126.95 109.19 17.76 3.00e+00 1.11e-01 3.50e+01 angle pdb=" PB ANP D 801 " pdb=" N3B ANP D 801 " pdb=" PG ANP D 801 " ideal model delta sigma weight residual 126.95 109.65 17.30 3.00e+00 1.11e-01 3.32e+01 angle pdb=" C SER B 708 " pdb=" N SER B 709 " pdb=" CA SER B 709 " ideal model delta sigma weight residual 121.90 115.35 6.55 1.26e+00 6.30e-01 2.71e+01 ... (remaining 27121 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.98: 11111 22.98 - 45.96: 858 45.96 - 68.94: 173 68.94 - 91.92: 63 91.92 - 114.90: 5 Dihedral angle restraints: 12210 sinusoidal: 5089 harmonic: 7121 Sorted by residual: dihedral pdb=" CA VAL D 707 " pdb=" C VAL D 707 " pdb=" N SER D 708 " pdb=" CA SER D 708 " ideal model delta harmonic sigma weight residual -180.00 -155.31 -24.69 0 5.00e+00 4.00e-02 2.44e+01 dihedral pdb=" CA VAL B 707 " pdb=" C VAL B 707 " pdb=" N SER B 708 " pdb=" CA SER B 708 " ideal model delta harmonic sigma weight residual 180.00 -156.38 -23.62 0 5.00e+00 4.00e-02 2.23e+01 dihedral pdb=" CA MET C 462 " pdb=" C MET C 462 " pdb=" N ASN C 463 " pdb=" CA ASN C 463 " ideal model delta harmonic sigma weight residual 180.00 156.86 23.14 0 5.00e+00 4.00e-02 2.14e+01 ... (remaining 12207 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.054: 2546 0.054 - 0.108: 477 0.108 - 0.162: 44 0.162 - 0.217: 0 0.217 - 0.271: 8 Chirality restraints: 3075 Sorted by residual: chirality pdb=" CB ILE A 569 " pdb=" CA ILE A 569 " pdb=" CG1 ILE A 569 " pdb=" CG2 ILE A 569 " both_signs ideal model delta sigma weight residual False 2.64 2.92 -0.27 2.00e-01 2.50e+01 1.83e+00 chirality pdb=" C3' ANP F 801 " pdb=" C2' ANP F 801 " pdb=" C4' ANP F 801 " pdb=" O3' ANP F 801 " both_signs ideal model delta sigma weight residual False -2.36 -2.63 0.27 2.00e-01 2.50e+01 1.83e+00 chirality pdb=" C3' ANP E 801 " pdb=" C2' ANP E 801 " pdb=" C4' ANP E 801 " pdb=" O3' ANP E 801 " both_signs ideal model delta sigma weight residual False -2.36 -2.62 0.26 2.00e-01 2.50e+01 1.71e+00 ... (remaining 3072 not shown) Planarity restraints: 3398 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR F 689 " -0.079 5.00e-02 4.00e+02 1.18e-01 2.22e+01 pdb=" N PRO F 690 " 0.204 5.00e-02 4.00e+02 pdb=" CA PRO F 690 " -0.061 5.00e-02 4.00e+02 pdb=" CD PRO F 690 " -0.063 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA SER D 758 " -0.019 2.00e-02 2.50e+03 3.82e-02 1.46e+01 pdb=" C SER D 758 " 0.066 2.00e-02 2.50e+03 pdb=" O SER D 758 " -0.025 2.00e-02 2.50e+03 pdb=" N PHE D 759 " -0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER C 455 " 0.012 2.00e-02 2.50e+03 2.35e-02 5.50e+00 pdb=" C SER C 455 " -0.041 2.00e-02 2.50e+03 pdb=" O SER C 455 " 0.015 2.00e-02 2.50e+03 pdb=" N PRO C 456 " 0.014 2.00e-02 2.50e+03 ... (remaining 3395 not shown) Histogram of nonbonded interaction distances: 2.03 - 2.60: 209 2.60 - 3.18: 16132 3.18 - 3.75: 29663 3.75 - 4.33: 44011 4.33 - 4.90: 70879 Nonbonded interactions: 160894 Sorted by model distance: nonbonded pdb=" OG SER C 510 " pdb="MG MG C 802 " model vdw 2.027 2.170 nonbonded pdb=" OG SER A 510 " pdb="MG MG A 802 " model vdw 2.070 2.170 nonbonded pdb=" OG SER B 510 " pdb="MG MG B 802 " model vdw 2.090 2.170 nonbonded pdb=" OE2 GLU C 653 " pdb=" OH TYR D 687 " model vdw 2.209 3.040 nonbonded pdb=" N GLU A 474 " pdb=" OE1 GLU A 474 " model vdw 2.220 3.120 ... (remaining 160889 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 324 through 359 or (resid 360 through 361 and (name N or n \ ame CA or name C or name O or name CB )) or resid 362 through 533 or (resid 534 \ and (name N or name CA or name C or name O or name CB )) or resid 542 through 56 \ 3 or resid 567 through 583 or resid 594 through 652 or (resid 653 and (name N or \ name CA or name C or name O or name CB )) or resid 654 through 691 or (resid 69 \ 2 and (name N or name CA or name C or name O or name CB )) or resid 693 through \ 700)) selection = (chain 'E' and (resid 324 through 642 or (resid 643 through 644 and (name N or n \ ame CA or name C or name O or name CB )) or resid 645 through 697 or (resid 698 \ and (name N or name CA or name C or name O or name CB )) or resid 699 or (resid \ 700 and (name N or name CA or name C or name O or name CB )))) } ncs_group { reference = (chain 'B' and (resid 324 through 635 or (resid 636 through 639 and (name N or n \ ame CA or name C or name O or name CB )) or resid 640 through 642 or (resid 643 \ through 644 and (name N or name CA or name C or name O or name CB )) or resid 64 \ 5 through 715 or (resid 716 and (name N or name CA or name C or name O or name C \ B )) or resid 717 through 718 or (resid 719 through 720 and (name N or name CA o \ r name C or name O or name CB )) or resid 721 through 728 or (resid 729 through \ 730 and (name N or name CA or name C or name O or name CB )) or resid 731 throug \ h 763 or (resid 764 and (name N or name CA or name C or name O or name CB )) or \ resid 773 through 779 or (resid 780 and (name N or name CA or name C or name O o \ r name CB )) or resid 781 through 782 or resid 801)) selection = (chain 'C' and (resid 324 through 635 or (resid 636 through 639 and (name N or n \ ame CA or name C or name O or name CB )) or resid 640 through 642 or (resid 643 \ through 644 and (name N or name CA or name C or name O or name CB )) or resid 64 \ 5 through 708 or (resid 709 through 710 and (name N or name CA or name C or name \ O or name CB )) or resid 711 through 715 or (resid 716 and (name N or name CA o \ r name C or name O or name CB )) or resid 717 through 718 or (resid 719 through \ 720 and (name N or name CA or name C or name O or name CB )) or resid 721 or (re \ sid 722 through 723 and (name N or name CA or name C or name O or name CB )) or \ resid 724 through 727 or (resid 728 through 730 and (name N or name CA or name C \ or name O or name CB )) or resid 731 through 735 or (resid 736 and (name N or n \ ame CA or name C or name O or name CB )) or resid 737 through 740 or (resid 741 \ through 742 and (name N or name CA or name C or name O or name CB )) or resid 74 \ 3 through 744 or (resid 745 and (name N or name CA or name C or name O or name C \ B )) or resid 746 through 750 or (resid 751 and (name N or name CA or name C or \ name O or name CB )) or resid 752 through 756 or (resid 757 and (name N or name \ CA or name C or name O or name CB )) or resid 758 through 763 or (resid 764 and \ (name N or name CA or name C or name O or name CB )) or (resid 773 and (name N o \ r name CA or name C or name O or name CB )) or resid 774 through 782 or resid 80 \ 1)) selection = (chain 'D' and (resid 324 through 708 or (resid 709 through 710 and (name N or n \ ame CA or name C or name O or name CB )) or resid 711 through 722 or (resid 723 \ and (name N or name CA or name C or name O or name CB )) or resid 724 through 72 \ 7 or (resid 728 through 730 and (name N or name CA or name C or name O or name C \ B )) or resid 731 through 735 or (resid 736 and (name N or name CA or name C or \ name O or name CB )) or resid 737 through 750 or (resid 751 and (name N or name \ CA or name C or name O or name CB )) or resid 752 through 756 or (resid 757 and \ (name N or name CA or name C or name O or name CB )) or resid 758 through 761 or \ (resid 762 and (name N or name CA or name C or name O or name CB )) or resid 76 \ 3 through 764 or (resid 773 and (name N or name CA or name C or name O or name C \ B )) or resid 774 through 779 or (resid 780 and (name N or name CA or name C or \ name O or name CB )) or resid 781 through 782 or resid 801)) } 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: 1.390 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.790 Check model and map are aligned: 0.150 Set scattering table: 0.200 Process input model: 43.850 Find NCS groups from input model: 0.810 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:12.090 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 59.370 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8214 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.143 20013 Z= 0.229 Angle : 0.729 17.951 27126 Z= 0.350 Chirality : 0.043 0.271 3075 Planarity : 0.005 0.118 3398 Dihedral : 17.625 114.902 7580 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 8.63 Ramachandran Plot: Outliers : 0.29 % Allowed : 5.08 % Favored : 94.63 % Rotamer: Outliers : 1.55 % Allowed : 17.85 % Favored : 80.61 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.64 (0.17), residues: 2384 helix: 0.11 (0.18), residues: 857 sheet: 0.00 (0.32), residues: 289 loop : -0.87 (0.17), residues: 1238 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP F 675 HIS 0.004 0.001 HIS B 597 PHE 0.032 0.001 PHE C 698 TYR 0.017 0.001 TYR C 482 ARG 0.013 0.000 ARG D 387 Details of bonding type rmsd hydrogen bonds : bond 0.19508 ( 659) hydrogen bonds : angle 7.18105 ( 1902) covalent geometry : bond 0.00465 (20013) covalent geometry : angle 0.72861 (27126) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 269 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 236 time to evaluate : 2.100 Fit side-chains REVERT: C 537 ASP cc_start: 0.7772 (p0) cc_final: 0.7274 (p0) REVERT: E 576 LYS cc_start: 0.8312 (tttt) cc_final: 0.7722 (tmmt) outliers start: 33 outliers final: 25 residues processed: 262 average time/residue: 1.2475 time to fit residues: 371.1986 Evaluate side-chains 256 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 231 time to evaluate : 2.080 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 381 SER Chi-restraints excluded: chain A residue 452 VAL Chi-restraints excluded: chain A residue 592 ILE Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 507 THR Chi-restraints excluded: chain B residue 530 THR Chi-restraints excluded: chain B residue 606 TYR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 334 LEU Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain D residue 359 SER Chi-restraints excluded: chain D residue 448 ASP Chi-restraints excluded: chain D residue 581 CYS Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 370 SER Chi-restraints excluded: chain E residue 454 ASP Chi-restraints excluded: chain E residue 458 MET Chi-restraints excluded: chain E residue 548 HIS Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain F residue 609 VAL Chi-restraints excluded: chain F residue 626 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 202 optimal weight: 0.9980 chunk 181 optimal weight: 5.9990 chunk 100 optimal weight: 0.5980 chunk 62 optimal weight: 4.9990 chunk 122 optimal weight: 9.9990 chunk 97 optimal weight: 1.9990 chunk 188 optimal weight: 2.9990 chunk 72 optimal weight: 0.9990 chunk 114 optimal weight: 0.6980 chunk 140 optimal weight: 0.5980 chunk 217 optimal weight: 6.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 529 GLN ** B 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 660 GLN C 593 ASN F 597 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4032 r_free = 0.4032 target = 0.173975 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3377 r_free = 0.3377 target = 0.115412 restraints weight = 23675.894| |-----------------------------------------------------------------------------| r_work (start): 0.3371 rms_B_bonded: 2.10 r_work: 0.3242 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3110 rms_B_bonded: 4.11 restraints_weight: 0.2500 r_work (final): 0.3110 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8153 moved from start: 0.0849 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 20013 Z= 0.115 Angle : 0.552 8.168 27126 Z= 0.287 Chirality : 0.042 0.173 3075 Planarity : 0.004 0.073 3398 Dihedral : 12.186 142.796 2887 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.29 % Allowed : 4.95 % Favored : 94.76 % Rotamer: Outliers : 2.48 % Allowed : 15.69 % Favored : 81.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.50 (0.17), residues: 2384 helix: 0.40 (0.18), residues: 873 sheet: -0.13 (0.32), residues: 289 loop : -0.87 (0.18), residues: 1222 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP F 675 HIS 0.004 0.001 HIS B 597 PHE 0.020 0.001 PHE C 698 TYR 0.016 0.001 TYR C 482 ARG 0.005 0.000 ARG D 387 Details of bonding type rmsd hydrogen bonds : bond 0.03462 ( 659) hydrogen bonds : angle 5.08550 ( 1902) covalent geometry : bond 0.00263 (20013) covalent geometry : angle 0.55225 (27126) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 322 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 269 time to evaluate : 2.070 Fit side-chains REVERT: A 590 ASN cc_start: 0.7551 (p0) cc_final: 0.7349 (p0) REVERT: A 618 MET cc_start: 0.7168 (mmm) cc_final: 0.6379 (tmm) REVERT: A 684 MET cc_start: 0.7962 (tmm) cc_final: 0.7538 (tpt) REVERT: B 387 ARG cc_start: 0.8311 (ttm110) cc_final: 0.7849 (mpp80) REVERT: B 557 GLU cc_start: 0.7205 (OUTLIER) cc_final: 0.6799 (mm-30) REVERT: C 390 LYS cc_start: 0.8636 (mttt) cc_final: 0.8358 (mppt) REVERT: C 537 ASP cc_start: 0.7584 (OUTLIER) cc_final: 0.7110 (p0) REVERT: D 775 GLN cc_start: 0.7191 (pm20) cc_final: 0.6949 (pt0) REVERT: E 426 MET cc_start: 0.7237 (ttm) cc_final: 0.7012 (tpp) REVERT: E 461 LEU cc_start: 0.8505 (OUTLIER) cc_final: 0.8243 (tm) REVERT: F 551 ARG cc_start: 0.7648 (mmt90) cc_final: 0.7382 (mmt90) REVERT: F 664 TYR cc_start: 0.5612 (m-80) cc_final: 0.5202 (m-80) outliers start: 53 outliers final: 20 residues processed: 301 average time/residue: 1.3316 time to fit residues: 450.6168 Evaluate side-chains 272 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 249 time to evaluate : 2.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 452 VAL Chi-restraints excluded: chain A residue 547 MET Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 557 GLU Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 537 ASP Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain D residue 449 THR Chi-restraints excluded: chain D residue 534 ASP Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 461 LEU Chi-restraints excluded: chain E residue 531 ILE Chi-restraints excluded: chain E residue 543 PHE Chi-restraints excluded: chain E residue 548 HIS Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain F residue 349 VAL Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain F residue 669 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 150 optimal weight: 5.9990 chunk 162 optimal weight: 1.9990 chunk 211 optimal weight: 0.0670 chunk 203 optimal weight: 20.0000 chunk 222 optimal weight: 2.9990 chunk 156 optimal weight: 3.9990 chunk 202 optimal weight: 6.9990 chunk 112 optimal weight: 3.9990 chunk 73 optimal weight: 4.9990 chunk 106 optimal weight: 4.9990 chunk 16 optimal weight: 4.9990 overall best weight: 2.6126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 529 GLN B 529 GLN B 660 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3976 r_free = 0.3976 target = 0.168792 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3274 r_free = 0.3274 target = 0.110563 restraints weight = 22795.251| |-----------------------------------------------------------------------------| r_work (start): 0.3247 rms_B_bonded: 2.28 r_work: 0.3066 rms_B_bonded: 2.71 restraints_weight: 0.5000 r_work: 0.2918 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.2918 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8272 moved from start: 0.1201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 20013 Z= 0.225 Angle : 0.625 8.814 27126 Z= 0.324 Chirality : 0.045 0.176 3075 Planarity : 0.005 0.056 3398 Dihedral : 11.357 144.843 2862 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 6.73 Ramachandran Plot: Outliers : 0.29 % Allowed : 5.54 % Favored : 94.17 % Rotamer: Outliers : 3.61 % Allowed : 16.49 % Favored : 79.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.67 (0.17), residues: 2384 helix: 0.23 (0.18), residues: 871 sheet: -0.26 (0.31), residues: 303 loop : -0.94 (0.18), residues: 1210 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP F 675 HIS 0.014 0.001 HIS B 597 PHE 0.019 0.002 PHE D 524 TYR 0.025 0.002 TYR B 482 ARG 0.008 0.001 ARG E 663 Details of bonding type rmsd hydrogen bonds : bond 0.04345 ( 659) hydrogen bonds : angle 4.99542 ( 1902) covalent geometry : bond 0.00547 (20013) covalent geometry : angle 0.62544 (27126) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 332 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 77 poor density : 255 time to evaluate : 2.080 Fit side-chains REVERT: A 375 LEU cc_start: 0.8725 (OUTLIER) cc_final: 0.8459 (mt) REVERT: A 387 ARG cc_start: 0.8015 (mtm-85) cc_final: 0.7755 (mtt90) REVERT: A 390 LYS cc_start: 0.8627 (mptt) cc_final: 0.8386 (mptt) REVERT: A 618 MET cc_start: 0.7269 (mmm) cc_final: 0.6528 (tmm) REVERT: A 684 MET cc_start: 0.8030 (tmm) cc_final: 0.7595 (tpt) REVERT: B 387 ARG cc_start: 0.8433 (ttm110) cc_final: 0.7946 (mpp80) REVERT: C 537 ASP cc_start: 0.7945 (OUTLIER) cc_final: 0.7290 (p0) REVERT: D 649 LYS cc_start: 0.8205 (mmtm) cc_final: 0.7949 (mptm) REVERT: D 775 GLN cc_start: 0.7083 (pm20) cc_final: 0.6742 (pt0) REVERT: E 426 MET cc_start: 0.7370 (ttm) cc_final: 0.7068 (tpp) REVERT: E 461 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.8255 (tm) REVERT: F 486 LEU cc_start: 0.6893 (OUTLIER) cc_final: 0.6388 (mm) REVERT: F 551 ARG cc_start: 0.7830 (mmt90) cc_final: 0.7529 (mmt90) REVERT: F 664 TYR cc_start: 0.5652 (m-80) cc_final: 0.5292 (m-80) outliers start: 77 outliers final: 43 residues processed: 307 average time/residue: 1.2106 time to fit residues: 421.5478 Evaluate side-chains 283 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 236 time to evaluate : 2.049 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 371 ILE Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 431 ASP Chi-restraints excluded: chain A residue 452 VAL Chi-restraints excluded: chain A residue 547 MET Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 339 VAL Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 530 THR Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain B residue 683 ILE Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 426 MET Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain C residue 537 ASP Chi-restraints excluded: chain D residue 334 LEU Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 359 SER Chi-restraints excluded: chain D residue 365 THR Chi-restraints excluded: chain D residue 449 THR Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 534 ASP Chi-restraints excluded: chain D residue 555 CYS Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 351 ILE Chi-restraints excluded: chain E residue 461 LEU Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 531 ILE Chi-restraints excluded: chain E residue 543 PHE Chi-restraints excluded: chain E residue 548 HIS Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 577 LEU Chi-restraints excluded: chain E residue 610 PHE Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 439 THR Chi-restraints excluded: chain F residue 486 LEU Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain F residue 613 ILE Chi-restraints excluded: chain F residue 626 PHE Chi-restraints excluded: chain F residue 669 LEU Chi-restraints excluded: chain F residue 671 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 175 optimal weight: 0.0270 chunk 52 optimal weight: 0.3980 chunk 27 optimal weight: 9.9990 chunk 110 optimal weight: 0.5980 chunk 38 optimal weight: 0.6980 chunk 2 optimal weight: 0.9980 chunk 162 optimal weight: 0.6980 chunk 85 optimal weight: 0.7980 chunk 179 optimal weight: 1.9990 chunk 117 optimal weight: 0.7980 chunk 73 optimal weight: 20.0000 overall best weight: 0.4838 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 529 GLN B 529 GLN B 660 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4031 r_free = 0.4031 target = 0.173528 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.117338 restraints weight = 23882.119| |-----------------------------------------------------------------------------| r_work (start): 0.3389 rms_B_bonded: 2.30 r_work: 0.3232 rms_B_bonded: 2.69 restraints_weight: 0.5000 r_work: 0.3100 rms_B_bonded: 4.24 restraints_weight: 0.2500 r_work (final): 0.3100 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8124 moved from start: 0.1286 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 20013 Z= 0.097 Angle : 0.520 8.858 27126 Z= 0.275 Chirality : 0.041 0.169 3075 Planarity : 0.004 0.049 3398 Dihedral : 10.626 142.305 2862 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 5.81 Ramachandran Plot: Outliers : 0.29 % Allowed : 4.82 % Favored : 94.88 % Rotamer: Outliers : 3.09 % Allowed : 17.28 % Favored : 79.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.41 (0.17), residues: 2384 helix: 0.60 (0.18), residues: 872 sheet: -0.31 (0.31), residues: 291 loop : -0.87 (0.17), residues: 1221 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP F 675 HIS 0.004 0.001 HIS D 713 PHE 0.025 0.001 PHE C 698 TYR 0.016 0.001 TYR C 482 ARG 0.006 0.000 ARG D 387 Details of bonding type rmsd hydrogen bonds : bond 0.02797 ( 659) hydrogen bonds : angle 4.58382 ( 1902) covalent geometry : bond 0.00219 (20013) covalent geometry : angle 0.51965 (27126) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 325 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 259 time to evaluate : 2.200 Fit side-chains REVERT: A 387 ARG cc_start: 0.7909 (mtm-85) cc_final: 0.7651 (mtt90) REVERT: A 390 LYS cc_start: 0.8461 (mptt) cc_final: 0.8209 (mptt) REVERT: A 450 LYS cc_start: 0.7796 (OUTLIER) cc_final: 0.7397 (mptp) REVERT: A 618 MET cc_start: 0.7192 (mmm) cc_final: 0.6521 (tmm) REVERT: A 684 MET cc_start: 0.7962 (tmm) cc_final: 0.7566 (tpt) REVERT: B 387 ARG cc_start: 0.8270 (ttm110) cc_final: 0.7771 (mpp80) REVERT: B 653 GLU cc_start: 0.8511 (OUTLIER) cc_final: 0.7626 (mm-30) REVERT: C 537 ASP cc_start: 0.7618 (OUTLIER) cc_final: 0.7083 (p0) REVERT: D 382 GLU cc_start: 0.8522 (OUTLIER) cc_final: 0.8267 (mm-30) REVERT: D 649 LYS cc_start: 0.8284 (mmtm) cc_final: 0.7991 (mptm) REVERT: D 775 GLN cc_start: 0.6982 (pm20) cc_final: 0.6560 (pt0) REVERT: D 780 GLU cc_start: 0.6899 (OUTLIER) cc_final: 0.6465 (pp20) REVERT: E 390 LYS cc_start: 0.8659 (OUTLIER) cc_final: 0.8161 (mtmt) REVERT: E 426 MET cc_start: 0.7125 (ttm) cc_final: 0.6910 (tpp) REVERT: E 461 LEU cc_start: 0.8471 (OUTLIER) cc_final: 0.8262 (tm) REVERT: F 486 LEU cc_start: 0.6746 (OUTLIER) cc_final: 0.6332 (mm) REVERT: F 532 LEU cc_start: 0.6665 (OUTLIER) cc_final: 0.6149 (tt) REVERT: F 551 ARG cc_start: 0.7689 (mmt90) cc_final: 0.7364 (mmt90) REVERT: F 664 TYR cc_start: 0.5644 (m-80) cc_final: 0.5333 (m-80) outliers start: 66 outliers final: 26 residues processed: 303 average time/residue: 1.2803 time to fit residues: 438.5856 Evaluate side-chains 275 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 240 time to evaluate : 2.309 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 450 LYS Chi-restraints excluded: chain A residue 452 VAL Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 572 ASP Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain B residue 653 GLU Chi-restraints excluded: chain C residue 334 LEU Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain C residue 537 ASP Chi-restraints excluded: chain D residue 382 GLU Chi-restraints excluded: chain D residue 530 THR Chi-restraints excluded: chain D residue 534 ASP Chi-restraints excluded: chain D residue 780 GLU Chi-restraints excluded: chain E residue 390 LYS Chi-restraints excluded: chain E residue 461 LEU Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 531 ILE Chi-restraints excluded: chain E residue 543 PHE Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 691 GLU Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 486 LEU Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain F residue 532 LEU Chi-restraints excluded: chain F residue 626 PHE Chi-restraints excluded: chain F residue 669 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 32 optimal weight: 0.9990 chunk 179 optimal weight: 1.9990 chunk 21 optimal weight: 7.9990 chunk 37 optimal weight: 0.9980 chunk 43 optimal weight: 0.9980 chunk 23 optimal weight: 2.9990 chunk 95 optimal weight: 0.9990 chunk 71 optimal weight: 2.9990 chunk 22 optimal weight: 0.9980 chunk 107 optimal weight: 4.9990 chunk 168 optimal weight: 4.9990 overall best weight: 0.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 642 ASN B 529 GLN B 660 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4026 r_free = 0.4026 target = 0.172991 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3360 r_free = 0.3360 target = 0.114059 restraints weight = 23915.481| |-----------------------------------------------------------------------------| r_work (start): 0.3360 rms_B_bonded: 2.13 r_work: 0.3230 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3098 rms_B_bonded: 4.13 restraints_weight: 0.2500 r_work (final): 0.3098 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8171 moved from start: 0.1379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 20013 Z= 0.117 Angle : 0.536 10.719 27126 Z= 0.280 Chirality : 0.042 0.313 3075 Planarity : 0.004 0.065 3398 Dihedral : 10.447 142.384 2857 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 6.04 Ramachandran Plot: Outliers : 0.29 % Allowed : 5.20 % Favored : 94.51 % Rotamer: Outliers : 3.56 % Allowed : 17.66 % Favored : 78.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.33 (0.17), residues: 2384 helix: 0.71 (0.18), residues: 872 sheet: -0.35 (0.31), residues: 297 loop : -0.83 (0.17), residues: 1215 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP F 675 HIS 0.006 0.001 HIS B 597 PHE 0.012 0.001 PHE B 357 TYR 0.018 0.001 TYR B 482 ARG 0.007 0.000 ARG D 387 Details of bonding type rmsd hydrogen bonds : bond 0.03005 ( 659) hydrogen bonds : angle 4.50350 ( 1902) covalent geometry : bond 0.00280 (20013) covalent geometry : angle 0.53551 (27126) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 322 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 246 time to evaluate : 2.121 Fit side-chains REVERT: A 375 LEU cc_start: 0.8663 (OUTLIER) cc_final: 0.8232 (mt) REVERT: A 387 ARG cc_start: 0.7933 (mtm-85) cc_final: 0.7674 (mtt90) REVERT: A 618 MET cc_start: 0.7302 (mmm) cc_final: 0.6648 (tmm) REVERT: A 684 MET cc_start: 0.8021 (tmm) cc_final: 0.7614 (tpt) REVERT: B 387 ARG cc_start: 0.8293 (ttm110) cc_final: 0.7846 (mpp80) REVERT: C 537 ASP cc_start: 0.7754 (OUTLIER) cc_final: 0.7192 (p0) REVERT: D 649 LYS cc_start: 0.8254 (mmtm) cc_final: 0.7992 (mptm) REVERT: D 775 GLN cc_start: 0.6936 (pm20) cc_final: 0.6563 (pt0) REVERT: D 780 GLU cc_start: 0.6922 (OUTLIER) cc_final: 0.6443 (pp20) REVERT: E 458 MET cc_start: 0.8107 (ttp) cc_final: 0.7681 (ttp) REVERT: E 461 LEU cc_start: 0.8515 (OUTLIER) cc_final: 0.8306 (tm) REVERT: E 462 MET cc_start: 0.7991 (OUTLIER) cc_final: 0.7111 (mpp) REVERT: E 569 ILE cc_start: 0.7611 (mm) cc_final: 0.7396 (mm) REVERT: E 663 ARG cc_start: 0.6511 (tpt-90) cc_final: 0.6226 (tpt-90) REVERT: F 351 ILE cc_start: 0.7312 (OUTLIER) cc_final: 0.6834 (mt) REVERT: F 486 LEU cc_start: 0.6769 (OUTLIER) cc_final: 0.6402 (mm) REVERT: F 532 LEU cc_start: 0.6727 (OUTLIER) cc_final: 0.6169 (tt) REVERT: F 551 ARG cc_start: 0.7795 (mmt90) cc_final: 0.7496 (mmt90) REVERT: F 569 ILE cc_start: 0.6648 (OUTLIER) cc_final: 0.6396 (mp) REVERT: F 664 TYR cc_start: 0.5868 (m-80) cc_final: 0.5555 (m-80) outliers start: 76 outliers final: 34 residues processed: 298 average time/residue: 1.2060 time to fit residues: 408.9538 Evaluate side-chains 278 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 235 time to evaluate : 2.093 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 431 ASP Chi-restraints excluded: chain A residue 432 ASP Chi-restraints excluded: chain A residue 452 VAL Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 585 ARG Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 530 THR Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 334 LEU Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain C residue 537 ASP Chi-restraints excluded: chain D residue 449 THR Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 530 THR Chi-restraints excluded: chain D residue 534 ASP Chi-restraints excluded: chain D residue 544 ILE Chi-restraints excluded: chain D residue 780 GLU Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 461 LEU Chi-restraints excluded: chain E residue 462 MET Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 531 ILE Chi-restraints excluded: chain E residue 543 PHE Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 349 VAL Chi-restraints excluded: chain F residue 351 ILE Chi-restraints excluded: chain F residue 486 LEU Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain F residue 532 LEU Chi-restraints excluded: chain F residue 569 ILE Chi-restraints excluded: chain F residue 613 ILE Chi-restraints excluded: chain F residue 669 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 61 optimal weight: 9.9990 chunk 183 optimal weight: 10.0000 chunk 212 optimal weight: 2.9990 chunk 203 optimal weight: 20.0000 chunk 97 optimal weight: 0.9980 chunk 21 optimal weight: 8.9990 chunk 50 optimal weight: 0.9990 chunk 39 optimal weight: 3.9990 chunk 129 optimal weight: 6.9990 chunk 12 optimal weight: 1.9990 chunk 162 optimal weight: 2.9990 overall best weight: 1.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 642 ASN B 529 GLN B 660 GLN ** C 748 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4002 r_free = 0.4002 target = 0.170689 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3362 r_free = 0.3362 target = 0.114384 restraints weight = 23806.839| |-----------------------------------------------------------------------------| r_work (start): 0.3371 rms_B_bonded: 2.24 r_work: 0.3192 rms_B_bonded: 2.68 restraints_weight: 0.5000 r_work: 0.3063 rms_B_bonded: 4.21 restraints_weight: 0.2500 r_work (final): 0.3063 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8214 moved from start: 0.1512 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 20013 Z= 0.179 Angle : 0.580 11.848 27126 Z= 0.301 Chirality : 0.044 0.248 3075 Planarity : 0.004 0.059 3398 Dihedral : 10.602 144.722 2857 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.29 % Allowed : 5.49 % Favored : 94.21 % Rotamer: Outliers : 3.79 % Allowed : 17.85 % Favored : 78.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.46 (0.17), residues: 2384 helix: 0.52 (0.18), residues: 883 sheet: -0.36 (0.30), residues: 303 loop : -0.87 (0.18), residues: 1198 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP F 675 HIS 0.009 0.001 HIS B 597 PHE 0.024 0.002 PHE C 698 TYR 0.023 0.001 TYR B 482 ARG 0.009 0.000 ARG D 387 Details of bonding type rmsd hydrogen bonds : bond 0.03595 ( 659) hydrogen bonds : angle 4.60275 ( 1902) covalent geometry : bond 0.00437 (20013) covalent geometry : angle 0.57967 (27126) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 328 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 247 time to evaluate : 2.086 Fit side-chains REVERT: A 375 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8286 (mt) REVERT: A 387 ARG cc_start: 0.8014 (mtm-85) cc_final: 0.7733 (mtt90) REVERT: A 618 MET cc_start: 0.7400 (mmm) cc_final: 0.6752 (tmm) REVERT: B 387 ARG cc_start: 0.8377 (ttm110) cc_final: 0.7852 (mpp80) REVERT: B 504 GLU cc_start: 0.7750 (OUTLIER) cc_final: 0.7503 (mm-30) REVERT: B 653 GLU cc_start: 0.8527 (OUTLIER) cc_final: 0.7663 (mm-30) REVERT: C 537 ASP cc_start: 0.7742 (OUTLIER) cc_final: 0.7156 (p0) REVERT: D 382 GLU cc_start: 0.8614 (OUTLIER) cc_final: 0.8106 (mm-30) REVERT: D 649 LYS cc_start: 0.8283 (mmtm) cc_final: 0.8005 (mptm) REVERT: D 700 LEU cc_start: 0.8030 (OUTLIER) cc_final: 0.7779 (mp) REVERT: D 775 GLN cc_start: 0.6988 (pm20) cc_final: 0.6595 (pt0) REVERT: D 780 GLU cc_start: 0.6915 (OUTLIER) cc_final: 0.6431 (pp20) REVERT: E 458 MET cc_start: 0.8101 (ttp) cc_final: 0.7626 (ttp) REVERT: E 461 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.8355 (tm) REVERT: E 462 MET cc_start: 0.8017 (OUTLIER) cc_final: 0.7120 (mpp) REVERT: E 576 LYS cc_start: 0.8294 (tttt) cc_final: 0.7791 (tmmt) REVERT: F 351 ILE cc_start: 0.7417 (OUTLIER) cc_final: 0.6955 (mt) REVERT: F 486 LEU cc_start: 0.6974 (OUTLIER) cc_final: 0.6549 (mm) REVERT: F 532 LEU cc_start: 0.6880 (OUTLIER) cc_final: 0.6368 (tt) REVERT: F 551 ARG cc_start: 0.7827 (mmt90) cc_final: 0.7555 (mmt90) REVERT: F 569 ILE cc_start: 0.6727 (OUTLIER) cc_final: 0.6475 (mp) outliers start: 81 outliers final: 47 residues processed: 302 average time/residue: 1.2213 time to fit residues: 418.8852 Evaluate side-chains 293 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 233 time to evaluate : 2.219 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 431 ASP Chi-restraints excluded: chain A residue 432 ASP Chi-restraints excluded: chain A residue 452 VAL Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 547 MET Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 339 VAL Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 504 GLU Chi-restraints excluded: chain B residue 530 THR Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain B residue 653 GLU Chi-restraints excluded: chain C residue 334 LEU Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain C residue 537 ASP Chi-restraints excluded: chain D residue 334 LEU Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 359 SER Chi-restraints excluded: chain D residue 382 GLU Chi-restraints excluded: chain D residue 449 THR Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 525 VAL Chi-restraints excluded: chain D residue 530 THR Chi-restraints excluded: chain D residue 534 ASP Chi-restraints excluded: chain D residue 700 LEU Chi-restraints excluded: chain D residue 780 GLU Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 351 ILE Chi-restraints excluded: chain E residue 461 LEU Chi-restraints excluded: chain E residue 462 MET Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 531 ILE Chi-restraints excluded: chain E residue 543 PHE Chi-restraints excluded: chain E residue 548 HIS Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 577 LEU Chi-restraints excluded: chain E residue 648 VAL Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 349 VAL Chi-restraints excluded: chain F residue 351 ILE Chi-restraints excluded: chain F residue 486 LEU Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain F residue 532 LEU Chi-restraints excluded: chain F residue 569 ILE Chi-restraints excluded: chain F residue 577 LEU Chi-restraints excluded: chain F residue 613 ILE Chi-restraints excluded: chain F residue 626 PHE Chi-restraints excluded: chain F residue 655 LEU Chi-restraints excluded: chain F residue 669 LEU Chi-restraints excluded: chain F residue 671 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 224 optimal weight: 20.0000 chunk 82 optimal weight: 0.8980 chunk 142 optimal weight: 3.9990 chunk 122 optimal weight: 0.0170 chunk 216 optimal weight: 0.0000 chunk 8 optimal weight: 8.9990 chunk 12 optimal weight: 0.9980 chunk 158 optimal weight: 6.9990 chunk 59 optimal weight: 1.9990 chunk 98 optimal weight: 0.8980 chunk 100 optimal weight: 3.9990 overall best weight: 0.5622 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 529 GLN B 660 GLN ** E 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4035 r_free = 0.4035 target = 0.173818 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3371 r_free = 0.3371 target = 0.115002 restraints weight = 23667.172| |-----------------------------------------------------------------------------| r_work (start): 0.3372 rms_B_bonded: 2.12 r_work: 0.3243 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3112 rms_B_bonded: 4.12 restraints_weight: 0.2500 r_work (final): 0.3112 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.1581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.045 20013 Z= 0.099 Angle : 0.527 11.653 27126 Z= 0.275 Chirality : 0.041 0.226 3075 Planarity : 0.004 0.055 3398 Dihedral : 10.293 143.522 2857 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 6.01 Ramachandran Plot: Outliers : 0.29 % Allowed : 5.12 % Favored : 94.59 % Rotamer: Outliers : 2.90 % Allowed : 18.78 % Favored : 78.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.24 (0.17), residues: 2384 helix: 0.83 (0.18), residues: 867 sheet: -0.35 (0.31), residues: 301 loop : -0.79 (0.18), residues: 1216 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP F 675 HIS 0.004 0.001 HIS D 713 PHE 0.012 0.001 PHE B 357 TYR 0.017 0.001 TYR C 482 ARG 0.009 0.000 ARG D 387 Details of bonding type rmsd hydrogen bonds : bond 0.02671 ( 659) hydrogen bonds : angle 4.37291 ( 1902) covalent geometry : bond 0.00231 (20013) covalent geometry : angle 0.52661 (27126) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 307 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 245 time to evaluate : 2.129 Fit side-chains REVERT: A 371 ILE cc_start: 0.9037 (tt) cc_final: 0.8720 (tt) REVERT: A 618 MET cc_start: 0.7321 (mmm) cc_final: 0.6708 (tmm) REVERT: B 387 ARG cc_start: 0.8277 (ttm110) cc_final: 0.7846 (mpp80) REVERT: B 504 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7503 (mm-30) REVERT: C 537 ASP cc_start: 0.7759 (OUTLIER) cc_final: 0.7196 (p0) REVERT: C 746 TYR cc_start: 0.8381 (m-80) cc_final: 0.8158 (m-80) REVERT: D 649 LYS cc_start: 0.8292 (mmtm) cc_final: 0.8046 (mptm) REVERT: D 700 LEU cc_start: 0.7996 (OUTLIER) cc_final: 0.7764 (mp) REVERT: D 775 GLN cc_start: 0.6918 (pm20) cc_final: 0.6549 (pt0) REVERT: E 390 LYS cc_start: 0.8646 (mmpt) cc_final: 0.8208 (mtmt) REVERT: E 576 LYS cc_start: 0.8306 (tttt) cc_final: 0.7818 (tmmt) REVERT: F 351 ILE cc_start: 0.7265 (OUTLIER) cc_final: 0.6759 (mt) REVERT: F 387 ARG cc_start: 0.8339 (mtp180) cc_final: 0.7614 (mtm180) REVERT: F 486 LEU cc_start: 0.6856 (OUTLIER) cc_final: 0.6521 (mm) REVERT: F 551 ARG cc_start: 0.7700 (mmt90) cc_final: 0.7246 (mmt90) outliers start: 62 outliers final: 35 residues processed: 289 average time/residue: 1.1948 time to fit residues: 392.6699 Evaluate side-chains 275 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 235 time to evaluate : 2.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 431 ASP Chi-restraints excluded: chain A residue 452 VAL Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 504 GLU Chi-restraints excluded: chain B residue 530 THR Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 334 LEU Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain C residue 537 ASP Chi-restraints excluded: chain D residue 365 THR Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 525 VAL Chi-restraints excluded: chain D residue 530 THR Chi-restraints excluded: chain D residue 534 ASP Chi-restraints excluded: chain D residue 700 LEU Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 351 ILE Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 543 PHE Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 648 VAL Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 351 ILE Chi-restraints excluded: chain F residue 486 LEU Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain F residue 613 ILE Chi-restraints excluded: chain F residue 621 ILE Chi-restraints excluded: chain F residue 626 PHE Chi-restraints excluded: chain F residue 655 LEU Chi-restraints excluded: chain F residue 669 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 149 optimal weight: 5.9990 chunk 228 optimal weight: 8.9990 chunk 188 optimal weight: 2.9990 chunk 95 optimal weight: 4.9990 chunk 117 optimal weight: 3.9990 chunk 31 optimal weight: 5.9990 chunk 54 optimal weight: 1.9990 chunk 223 optimal weight: 0.9990 chunk 138 optimal weight: 4.9990 chunk 129 optimal weight: 5.9990 chunk 174 optimal weight: 10.0000 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 573 ASN B 529 GLN B 632 GLN B 660 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3985 r_free = 0.3985 target = 0.169207 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.110620 restraints weight = 23858.468| |-----------------------------------------------------------------------------| r_work (start): 0.3311 rms_B_bonded: 2.23 r_work: 0.3171 rms_B_bonded: 2.64 restraints_weight: 0.5000 r_work: 0.3040 rms_B_bonded: 4.15 restraints_weight: 0.2500 r_work (final): 0.3040 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8210 moved from start: 0.1735 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.053 20013 Z= 0.254 Angle : 0.643 12.391 27126 Z= 0.331 Chirality : 0.046 0.193 3075 Planarity : 0.005 0.057 3398 Dihedral : 10.736 143.311 2857 Min Nonbonded Distance : 1.950 Molprobity Statistics. All-atom Clashscore : 6.70 Ramachandran Plot: Outliers : 0.29 % Allowed : 5.54 % Favored : 94.17 % Rotamer: Outliers : 3.23 % Allowed : 19.02 % Favored : 77.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.59 (0.17), residues: 2384 helix: 0.35 (0.18), residues: 893 sheet: -0.39 (0.30), residues: 303 loop : -0.91 (0.18), residues: 1188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP F 675 HIS 0.013 0.001 HIS B 597 PHE 0.027 0.002 PHE C 698 TYR 0.025 0.002 TYR B 482 ARG 0.011 0.001 ARG D 387 Details of bonding type rmsd hydrogen bonds : bond 0.04111 ( 659) hydrogen bonds : angle 4.67555 ( 1902) covalent geometry : bond 0.00625 (20013) covalent geometry : angle 0.64304 (27126) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 306 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 237 time to evaluate : 2.113 Fit side-chains REVERT: A 375 LEU cc_start: 0.8766 (OUTLIER) cc_final: 0.8316 (mt) REVERT: A 387 ARG cc_start: 0.8066 (mtm-85) cc_final: 0.7782 (mtt90) REVERT: A 618 MET cc_start: 0.7414 (mmm) cc_final: 0.6790 (tmm) REVERT: B 387 ARG cc_start: 0.8440 (ttm110) cc_final: 0.7842 (mpp80) REVERT: C 537 ASP cc_start: 0.7876 (OUTLIER) cc_final: 0.7278 (p0) REVERT: D 649 LYS cc_start: 0.8267 (mmtm) cc_final: 0.8044 (mptm) REVERT: D 700 LEU cc_start: 0.8001 (OUTLIER) cc_final: 0.7736 (mp) REVERT: D 780 GLU cc_start: 0.6884 (OUTLIER) cc_final: 0.6376 (pp20) REVERT: E 576 LYS cc_start: 0.8371 (tttt) cc_final: 0.7880 (tmmt) REVERT: F 351 ILE cc_start: 0.7417 (OUTLIER) cc_final: 0.6974 (mt) REVERT: F 486 LEU cc_start: 0.6880 (OUTLIER) cc_final: 0.6402 (mm) REVERT: F 532 LEU cc_start: 0.7037 (OUTLIER) cc_final: 0.6436 (tt) REVERT: F 551 ARG cc_start: 0.7740 (mmt90) cc_final: 0.7512 (mmt90) outliers start: 69 outliers final: 47 residues processed: 286 average time/residue: 1.1945 time to fit residues: 390.3014 Evaluate side-chains 283 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 229 time to evaluate : 2.143 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 431 ASP Chi-restraints excluded: chain A residue 452 VAL Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 547 MET Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 603 ASP Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 339 VAL Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 481 LEU Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 525 VAL Chi-restraints excluded: chain B residue 530 THR Chi-restraints excluded: chain B residue 572 ASP Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 334 LEU Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain C residue 537 ASP Chi-restraints excluded: chain D residue 334 LEU Chi-restraints excluded: chain D residue 339 VAL Chi-restraints excluded: chain D residue 365 THR Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 530 THR Chi-restraints excluded: chain D residue 534 ASP Chi-restraints excluded: chain D residue 700 LEU Chi-restraints excluded: chain D residue 780 GLU Chi-restraints excluded: chain E residue 334 LEU Chi-restraints excluded: chain E residue 339 VAL Chi-restraints excluded: chain E residue 351 ILE Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 531 ILE Chi-restraints excluded: chain E residue 543 PHE Chi-restraints excluded: chain E residue 548 HIS Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 648 VAL Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 351 ILE Chi-restraints excluded: chain F residue 366 LYS Chi-restraints excluded: chain F residue 486 LEU Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain F residue 532 LEU Chi-restraints excluded: chain F residue 613 ILE Chi-restraints excluded: chain F residue 621 ILE Chi-restraints excluded: chain F residue 626 PHE Chi-restraints excluded: chain F residue 655 LEU Chi-restraints excluded: chain F residue 669 LEU Chi-restraints excluded: chain F residue 671 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 20 optimal weight: 5.9990 chunk 108 optimal weight: 4.9990 chunk 138 optimal weight: 0.9980 chunk 113 optimal weight: 4.9990 chunk 19 optimal weight: 1.9990 chunk 25 optimal weight: 0.0670 chunk 139 optimal weight: 0.9990 chunk 141 optimal weight: 0.8980 chunk 211 optimal weight: 3.9990 chunk 237 optimal weight: 0.9990 chunk 218 optimal weight: 7.9990 overall best weight: 0.7922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 529 GLN B 660 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4002 r_free = 0.4002 target = 0.171222 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.125802 restraints weight = 22901.060| |-----------------------------------------------------------------------------| r_work (start): 0.3471 rms_B_bonded: 2.79 r_work: 0.3068 rms_B_bonded: 3.31 restraints_weight: 0.5000 r_work (final): 0.3068 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8188 moved from start: 0.1718 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 20013 Z= 0.109 Angle : 0.550 12.671 27126 Z= 0.287 Chirality : 0.042 0.194 3075 Planarity : 0.004 0.059 3398 Dihedral : 10.389 144.405 2857 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 6.17 Ramachandran Plot: Outliers : 0.29 % Allowed : 5.08 % Favored : 94.63 % Rotamer: Outliers : 2.25 % Allowed : 20.05 % Favored : 77.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.41 (0.17), residues: 2384 helix: 0.56 (0.18), residues: 893 sheet: -0.36 (0.31), residues: 288 loop : -0.83 (0.18), residues: 1203 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP F 675 HIS 0.004 0.001 HIS D 713 PHE 0.014 0.001 PHE B 357 TYR 0.017 0.001 TYR C 482 ARG 0.012 0.000 ARG D 387 Details of bonding type rmsd hydrogen bonds : bond 0.02845 ( 659) hydrogen bonds : angle 4.43312 ( 1902) covalent geometry : bond 0.00256 (20013) covalent geometry : angle 0.55045 (27126) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 282 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 234 time to evaluate : 2.403 Fit side-chains REVERT: A 375 LEU cc_start: 0.8690 (OUTLIER) cc_final: 0.8220 (mt) REVERT: A 387 ARG cc_start: 0.7870 (mtm-85) cc_final: 0.7625 (mtt90) REVERT: B 387 ARG cc_start: 0.8194 (ttm110) cc_final: 0.7966 (mpp80) REVERT: C 537 ASP cc_start: 0.7872 (p0) cc_final: 0.7379 (p0) REVERT: D 700 LEU cc_start: 0.8069 (OUTLIER) cc_final: 0.7846 (mp) REVERT: D 775 GLN cc_start: 0.7140 (pm20) cc_final: 0.6553 (pt0) REVERT: E 576 LYS cc_start: 0.8357 (tttt) cc_final: 0.7868 (tmmt) REVERT: F 351 ILE cc_start: 0.7360 (OUTLIER) cc_final: 0.6836 (mt) REVERT: F 486 LEU cc_start: 0.6951 (OUTLIER) cc_final: 0.6525 (mm) REVERT: F 532 LEU cc_start: 0.7060 (OUTLIER) cc_final: 0.6469 (tt) REVERT: F 551 ARG cc_start: 0.7782 (mmt90) cc_final: 0.7349 (mmt90) outliers start: 48 outliers final: 30 residues processed: 274 average time/residue: 1.1992 time to fit residues: 373.5334 Evaluate side-chains 260 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 225 time to evaluate : 2.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 452 VAL Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 525 VAL Chi-restraints excluded: chain B residue 530 THR Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 334 LEU Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain D residue 365 THR Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 534 ASP Chi-restraints excluded: chain D residue 700 LEU Chi-restraints excluded: chain E residue 351 ILE Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 543 PHE Chi-restraints excluded: chain E residue 548 HIS Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 351 ILE Chi-restraints excluded: chain F residue 486 LEU Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain F residue 532 LEU Chi-restraints excluded: chain F residue 613 ILE Chi-restraints excluded: chain F residue 626 PHE Chi-restraints excluded: chain F residue 669 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 14 optimal weight: 0.8980 chunk 33 optimal weight: 0.9980 chunk 144 optimal weight: 5.9990 chunk 182 optimal weight: 4.9990 chunk 58 optimal weight: 1.9990 chunk 230 optimal weight: 0.9980 chunk 194 optimal weight: 4.9990 chunk 131 optimal weight: 3.9990 chunk 163 optimal weight: 3.9990 chunk 202 optimal weight: 0.4980 chunk 94 optimal weight: 0.0370 overall best weight: 0.6858 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 529 GLN B 660 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4008 r_free = 0.4008 target = 0.171823 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.126696 restraints weight = 22942.122| |-----------------------------------------------------------------------------| r_work (start): 0.3484 rms_B_bonded: 2.83 r_work: 0.3073 rms_B_bonded: 3.34 restraints_weight: 0.5000 r_work (final): 0.3073 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8181 moved from start: 0.1796 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 20013 Z= 0.105 Angle : 0.550 12.241 27126 Z= 0.285 Chirality : 0.041 0.191 3075 Planarity : 0.004 0.059 3398 Dihedral : 10.219 143.935 2857 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.29 % Allowed : 5.20 % Favored : 94.51 % Rotamer: Outliers : 2.11 % Allowed : 20.37 % Favored : 77.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.21 (0.17), residues: 2384 helix: 0.81 (0.18), residues: 884 sheet: -0.30 (0.32), residues: 289 loop : -0.78 (0.18), residues: 1211 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP F 675 HIS 0.005 0.001 HIS D 713 PHE 0.032 0.001 PHE C 698 TYR 0.016 0.001 TYR C 482 ARG 0.014 0.000 ARG D 387 Details of bonding type rmsd hydrogen bonds : bond 0.02759 ( 659) hydrogen bonds : angle 4.33430 ( 1902) covalent geometry : bond 0.00250 (20013) covalent geometry : angle 0.54979 (27126) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4768 Ramachandran restraints generated. 2384 Oldfield, 0 Emsley, 2384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 278 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 233 time to evaluate : 2.302 Fit side-chains REVERT: A 375 LEU cc_start: 0.8705 (OUTLIER) cc_final: 0.8228 (mt) REVERT: B 717 MET cc_start: 0.3683 (ttt) cc_final: 0.3006 (ttm) REVERT: C 405 GLU cc_start: 0.7989 (OUTLIER) cc_final: 0.7523 (mm-30) REVERT: C 537 ASP cc_start: 0.7672 (OUTLIER) cc_final: 0.7242 (p0) REVERT: C 557 GLU cc_start: 0.6967 (mm-30) cc_final: 0.5195 (mp0) REVERT: D 382 GLU cc_start: 0.8410 (OUTLIER) cc_final: 0.7944 (mm-30) REVERT: D 700 LEU cc_start: 0.8054 (OUTLIER) cc_final: 0.7829 (mp) REVERT: D 775 GLN cc_start: 0.7029 (pm20) cc_final: 0.6492 (pt0) REVERT: E 558 LEU cc_start: 0.6289 (OUTLIER) cc_final: 0.6057 (mt) REVERT: E 576 LYS cc_start: 0.8356 (tttt) cc_final: 0.7871 (tmmt) REVERT: F 351 ILE cc_start: 0.7382 (OUTLIER) cc_final: 0.6855 (mt) REVERT: F 486 LEU cc_start: 0.6942 (OUTLIER) cc_final: 0.6625 (mm) REVERT: F 532 LEU cc_start: 0.7105 (OUTLIER) cc_final: 0.6523 (tt) REVERT: F 551 ARG cc_start: 0.7682 (mmt90) cc_final: 0.7448 (mmt90) outliers start: 45 outliers final: 31 residues processed: 264 average time/residue: 1.1604 time to fit residues: 349.6809 Evaluate side-chains 264 residues out of total 2223 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 224 time to evaluate : 2.169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 452 VAL Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 561 PHE Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 525 VAL Chi-restraints excluded: chain B residue 530 THR Chi-restraints excluded: chain B residue 604 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 334 LEU Chi-restraints excluded: chain C residue 339 VAL Chi-restraints excluded: chain C residue 405 GLU Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain C residue 537 ASP Chi-restraints excluded: chain D residue 365 THR Chi-restraints excluded: chain D residue 382 GLU Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 525 VAL Chi-restraints excluded: chain D residue 534 ASP Chi-restraints excluded: chain D residue 700 LEU Chi-restraints excluded: chain E residue 351 ILE Chi-restraints excluded: chain E residue 477 LYS Chi-restraints excluded: chain E residue 531 ILE Chi-restraints excluded: chain E residue 532 LEU Chi-restraints excluded: chain E residue 543 PHE Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 558 LEU Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 351 ILE Chi-restraints excluded: chain F residue 486 LEU Chi-restraints excluded: chain F residue 532 LEU Chi-restraints excluded: chain F residue 613 ILE Chi-restraints excluded: chain F residue 626 PHE Chi-restraints excluded: chain F residue 669 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 68 optimal weight: 0.0470 chunk 135 optimal weight: 0.8980 chunk 194 optimal weight: 0.4980 chunk 171 optimal weight: 9.9990 chunk 231 optimal weight: 9.9990 chunk 15 optimal weight: 0.7980 chunk 27 optimal weight: 4.9990 chunk 227 optimal weight: 1.9990 chunk 55 optimal weight: 2.9990 chunk 152 optimal weight: 2.9990 chunk 2 optimal weight: 0.8980 overall best weight: 0.6278 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 660 GLN B 529 GLN B 660 GLN E 529 GLN F 680 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4034 r_free = 0.4034 target = 0.173600 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3385 r_free = 0.3385 target = 0.115734 restraints weight = 23875.595| |-----------------------------------------------------------------------------| r_work (start): 0.3381 rms_B_bonded: 2.09 r_work: 0.3250 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3119 rms_B_bonded: 4.10 restraints_weight: 0.2500 r_work (final): 0.3119 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8154 moved from start: 0.1858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.048 20013 Z= 0.102 Angle : 0.543 11.546 27126 Z= 0.280 Chirality : 0.041 0.190 3075 Planarity : 0.004 0.059 3398 Dihedral : 10.111 143.365 2857 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 5.93 Ramachandran Plot: Outliers : 0.29 % Allowed : 5.03 % Favored : 94.67 % Rotamer: Outliers : 2.01 % Allowed : 20.37 % Favored : 77.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.04 % 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: -0.11 (0.17), residues: 2384 helix: 0.91 (0.18), residues: 883 sheet: -0.24 (0.32), residues: 289 loop : -0.73 (0.18), residues: 1212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.001 TRP F 675 HIS 0.005 0.001 HIS D 713 PHE 0.015 0.001 PHE C 752 TYR 0.016 0.001 TYR C 482 ARG 0.013 0.000 ARG D 387 Details of bonding type rmsd hydrogen bonds : bond 0.02623 ( 659) hydrogen bonds : angle 4.25412 ( 1902) covalent geometry : bond 0.00242 (20013) covalent geometry : angle 0.54344 (27126) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 15110.11 seconds wall clock time: 260 minutes 12.35 seconds (15612.35 seconds total)