Starting phenix.real_space_refine on Sat Jun 21 11:05:16 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8juy_36666/06_2025/8juy_36666_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8juy_36666/06_2025/8juy_36666.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.34 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8juy_36666/06_2025/8juy_36666.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8juy_36666/06_2025/8juy_36666.map" model { file = "/net/cci-nas-00/data/ceres_data/8juy_36666/06_2025/8juy_36666_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8juy_36666/06_2025/8juy_36666_neut.cif" } resolution = 4.34 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 17 5.49 5 S 107 5.16 5 C 15675 2.51 5 N 4234 2.21 5 O 4521 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 59 residue(s): 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 24554 Number of models: 1 Model: "" Number of chains: 11 Chain: "A" Number of atoms: 3472 Number of conformers: 1 Conformer: "" Number of residues, atoms: 442, 3472 Classifications: {'peptide': 442} Link IDs: {'CIS': 3, 'PCIS': 2, 'PTRANS': 30, 'TRANS': 406} Chain breaks: 3 Chain: "B" Number of atoms: 4197 Number of conformers: 1 Conformer: "" Number of residues, atoms: 527, 4197 Classifications: {'peptide': 527} Link IDs: {'CIS': 3, 'PCIS': 2, 'PTRANS': 32, 'TRANS': 489} Chain breaks: 3 Chain: "C" Number of atoms: 4190 Number of conformers: 1 Conformer: "" Number of residues, atoms: 527, 4190 Classifications: {'peptide': 527} Link IDs: {'PCIS': 2, 'PTRANS': 32, 'TRANS': 492} Chain breaks: 3 Chain: "D" Number of atoms: 4206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4206 Classifications: {'peptide': 529} Link IDs: {'PCIS': 2, 'PTRANS': 32, 'TRANS': 494} Chain breaks: 3 Chain: "E" Number of atoms: 4188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 526, 4188 Classifications: {'peptide': 526} Link IDs: {'CIS': 2, 'PCIS': 2, 'PTRANS': 32, 'TRANS': 489} Chain breaks: 3 Chain: "F" Number of atoms: 4119 Number of conformers: 1 Conformer: "" Number of residues, atoms: 518, 4119 Classifications: {'peptide': 518} Link IDs: {'CIS': 2, 'PCIS': 2, 'PTRANS': 30, 'TRANS': 483} Chain breaks: 4 Chain: "A" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'ATP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 15.70, per 1000 atoms: 0.64 Number of scatterers: 24554 At special positions: 0 Unit cell: (141.9, 158.4, 139.7, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 107 16.00 P 17 15.00 O 4521 8.00 N 4234 7.00 C 15675 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=11, symmetry=0 Number of additional bonds: simple=11, symmetry=0 Coordination: Other bonds: Time building additional restraints: 8.03 Conformation dependent library (CDL) restraints added in 3.2 seconds 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5850 Finding SS restraints... Secondary structure from input PDB file: 151 helices and 13 sheets defined 51.9% alpha, 5.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.39 Creating SS restraints... Processing helix chain 'A' and resid 432 through 448 removed outlier: 3.579A pdb=" N LEU A 438 " --> pdb=" O HIS A 434 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLU A 440 " --> pdb=" O ALA A 436 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N MET A 441 " --> pdb=" O ALA A 437 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL A 442 " --> pdb=" O LEU A 438 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHE A 444 " --> pdb=" O GLU A 440 " (cutoff:3.500A) Proline residue: A 445 - end of helix Processing helix chain 'A' and resid 474 through 484 Processing helix chain 'A' and resid 507 through 524 removed outlier: 3.846A pdb=" N ARG A 524 " --> pdb=" O ALA A 520 " (cutoff:3.500A) Processing helix chain 'A' and resid 548 through 561 Processing helix chain 'A' and resid 600 through 611 removed outlier: 3.566A pdb=" N ARG A 604 " --> pdb=" O ASP A 600 " (cutoff:3.500A) Processing helix chain 'A' and resid 620 through 631 removed outlier: 3.728A pdb=" N LEU A 624 " --> pdb=" O LEU A 620 " (cutoff:3.500A) Processing helix chain 'A' and resid 636 through 655 removed outlier: 3.791A pdb=" N LEU A 648 " --> pdb=" O ALA A 644 " (cutoff:3.500A) Processing helix chain 'A' and resid 678 through 684 removed outlier: 3.674A pdb=" N ALA A 682 " --> pdb=" O ASP A 678 " (cutoff:3.500A) Processing helix chain 'A' and resid 705 through 720 removed outlier: 5.285A pdb=" N ASN A 711 " --> pdb=" O PRO A 707 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N THR A 712 " --> pdb=" O LEU A 708 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N LEU A 717 " --> pdb=" O VAL A 713 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLU A 718 " --> pdb=" O ASP A 714 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ALA A 719 " --> pdb=" O LYS A 715 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N LEU A 720 " --> pdb=" O ILE A 716 " (cutoff:3.500A) Processing helix chain 'A' and resid 808 through 817 Processing helix chain 'A' and resid 826 through 831 removed outlier: 3.730A pdb=" N PHE A 831 " --> pdb=" O ILE A 827 " (cutoff:3.500A) Processing helix chain 'A' and resid 837 through 852 removed outlier: 3.651A pdb=" N THR A 841 " --> pdb=" O SER A 837 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ALA A 843 " --> pdb=" O GLU A 839 " (cutoff:3.500A) Processing helix chain 'A' and resid 864 through 868 removed outlier: 3.799A pdb=" N ILE A 868 " --> pdb=" O TRP A 865 " (cutoff:3.500A) Processing helix chain 'A' and resid 870 through 880 Processing helix chain 'A' and resid 899 through 903 removed outlier: 3.783A pdb=" N ALA A 902 " --> pdb=" O PRO A 899 " (cutoff:3.500A) Processing helix chain 'A' and resid 904 through 909 removed outlier: 3.981A pdb=" N GLN A 908 " --> pdb=" O PRO A 904 " (cutoff:3.500A) Processing helix chain 'A' and resid 910 through 911 No H-bonds generated for 'chain 'A' and resid 910 through 911' Processing helix chain 'A' and resid 912 through 916 Processing helix chain 'B' and resid 432 through 448 removed outlier: 3.625A pdb=" N VAL B 442 " --> pdb=" O LEU B 438 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N PHE B 444 " --> pdb=" O GLU B 440 " (cutoff:3.500A) Proline residue: B 445 - end of helix Processing helix chain 'B' and resid 450 through 456 Processing helix chain 'B' and resid 472 through 485 removed outlier: 4.171A pdb=" N VAL B 476 " --> pdb=" O GLY B 472 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA B 477 " --> pdb=" O LYS B 473 " (cutoff:3.500A) Processing helix chain 'B' and resid 505 through 510 removed outlier: 4.288A pdb=" N GLU B 510 " --> pdb=" O VAL B 506 " (cutoff:3.500A) Processing helix chain 'B' and resid 510 through 523 removed outlier: 4.205A pdb=" N ARG B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) Processing helix chain 'B' and resid 532 through 536 Processing helix chain 'B' and resid 545 through 560 removed outlier: 4.122A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N MET B 559 " --> pdb=" O LEU B 555 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N ASP B 560 " --> pdb=" O LEU B 556 " (cutoff:3.500A) Processing helix chain 'B' and resid 576 through 580 Processing helix chain 'B' and resid 600 through 612 Processing helix chain 'B' and resid 620 through 629 Processing helix chain 'B' and resid 637 through 646 removed outlier: 3.624A pdb=" N ALA B 644 " --> pdb=" O LYS B 640 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ALA B 646 " --> pdb=" O ILE B 642 " (cutoff:3.500A) Processing helix chain 'B' and resid 648 through 655 removed outlier: 3.508A pdb=" N TYR B 655 " --> pdb=" O LEU B 651 " (cutoff:3.500A) Processing helix chain 'B' and resid 675 through 686 removed outlier: 4.269A pdb=" N PHE B 679 " --> pdb=" O SER B 675 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU B 680 " --> pdb=" O ALA B 676 " (cutoff:3.500A) Processing helix chain 'B' and resid 689 through 694 removed outlier: 4.392A pdb=" N ALA B 693 " --> pdb=" O ALA B 689 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N VAL B 694 " --> pdb=" O SER B 690 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 689 through 694' Processing helix chain 'B' and resid 705 through 724 removed outlier: 5.735A pdb=" N ASN B 711 " --> pdb=" O PRO B 707 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N THR B 712 " --> pdb=" O LEU B 708 " (cutoff:3.500A) Processing helix chain 'B' and resid 725 through 728 Processing helix chain 'B' and resid 808 through 817 removed outlier: 3.882A pdb=" N ALA B 812 " --> pdb=" O HIS B 808 " (cutoff:3.500A) Processing helix chain 'B' and resid 826 through 831 Processing helix chain 'B' and resid 837 through 852 Processing helix chain 'B' and resid 861 through 866 removed outlier: 3.534A pdb=" N TRP B 865 " --> pdb=" O HIS B 861 " (cutoff:3.500A) Processing helix chain 'B' and resid 867 through 869 No H-bonds generated for 'chain 'B' and resid 867 through 869' Processing helix chain 'B' and resid 870 through 881 removed outlier: 3.878A pdb=" N LEU B 881 " --> pdb=" O PHE B 877 " (cutoff:3.500A) Processing helix chain 'B' and resid 899 through 903 Processing helix chain 'B' and resid 904 through 909 Processing helix chain 'B' and resid 912 through 916 Processing helix chain 'B' and resid 925 through 935 removed outlier: 4.026A pdb=" N ASP B 935 " --> pdb=" O LYS B 931 " (cutoff:3.500A) Processing helix chain 'B' and resid 1331 through 1344 removed outlier: 4.154A pdb=" N ASN B1335 " --> pdb=" O GLU B1331 " (cutoff:3.500A) Processing helix chain 'B' and resid 1348 through 1365 removed outlier: 3.888A pdb=" N TYR B1356 " --> pdb=" O LEU B1352 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ALA B1357 " --> pdb=" O GLU B1353 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL B1358 " --> pdb=" O ASN B1354 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ILE B1359 " --> pdb=" O LEU B1355 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N SER B1360 " --> pdb=" O TYR B1356 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N CYS B1362 " --> pdb=" O VAL B1358 " (cutoff:3.500A) Processing helix chain 'B' and resid 1375 through 1385 Processing helix chain 'C' and resid 432 through 443 removed outlier: 4.012A pdb=" N GLU C 440 " --> pdb=" O ALA C 436 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N MET C 441 " --> pdb=" O ALA C 437 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL C 442 " --> pdb=" O LEU C 438 " (cutoff:3.500A) Processing helix chain 'C' and resid 443 through 448 Processing helix chain 'C' and resid 448 through 453 removed outlier: 4.427A pdb=" N PHE C 452 " --> pdb=" O TYR C 448 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N GLU C 453 " --> pdb=" O PRO C 449 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 448 through 453' Processing helix chain 'C' and resid 473 through 486 removed outlier: 4.009A pdb=" N ALA C 477 " --> pdb=" O LYS C 473 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLN C 486 " --> pdb=" O ASN C 482 " (cutoff:3.500A) Processing helix chain 'C' and resid 505 through 509 Processing helix chain 'C' and resid 510 through 523 removed outlier: 3.510A pdb=" N ARG C 514 " --> pdb=" O GLU C 510 " (cutoff:3.500A) Processing helix chain 'C' and resid 532 through 536 removed outlier: 3.629A pdb=" N GLY C 535 " --> pdb=" O GLN C 532 " (cutoff:3.500A) Processing helix chain 'C' and resid 545 through 560 removed outlier: 4.298A pdb=" N SER C 549 " --> pdb=" O ASP C 545 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ASP C 560 " --> pdb=" O LEU C 556 " (cutoff:3.500A) Processing helix chain 'C' and resid 576 through 580 removed outlier: 3.617A pdb=" N SER C 579 " --> pdb=" O ARG C 576 " (cutoff:3.500A) Processing helix chain 'C' and resid 600 through 612 Processing helix chain 'C' and resid 620 through 630 removed outlier: 4.240A pdb=" N GLU C 629 " --> pdb=" O GLU C 625 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N ASN C 630 " --> pdb=" O GLU C 626 " (cutoff:3.500A) Processing helix chain 'C' and resid 636 through 655 removed outlier: 4.186A pdb=" N ALA C 647 " --> pdb=" O CYS C 643 " (cutoff:3.500A) Processing helix chain 'C' and resid 656 through 661 removed outlier: 3.728A pdb=" N TYR C 659 " --> pdb=" O PRO C 656 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N THR C 661 " --> pdb=" O ILE C 658 " (cutoff:3.500A) Processing helix chain 'C' and resid 675 through 686 Processing helix chain 'C' and resid 705 through 708 Processing helix chain 'C' and resid 709 through 724 Processing helix chain 'C' and resid 809 through 817 Processing helix chain 'C' and resid 826 through 831 Processing helix chain 'C' and resid 837 through 852 removed outlier: 3.607A pdb=" N THR C 841 " --> pdb=" O SER C 837 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILE C 846 " --> pdb=" O CYS C 842 " (cutoff:3.500A) Processing helix chain 'C' and resid 861 through 866 Processing helix chain 'C' and resid 870 through 881 removed outlier: 3.581A pdb=" N LEU C 881 " --> pdb=" O PHE C 877 " (cutoff:3.500A) Processing helix chain 'C' and resid 907 through 911 removed outlier: 3.537A pdb=" N PHE C 911 " --> pdb=" O GLN C 908 " (cutoff:3.500A) Processing helix chain 'C' and resid 912 through 916 Processing helix chain 'C' and resid 925 through 939 removed outlier: 3.598A pdb=" N PHE C 933 " --> pdb=" O ARG C 929 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ASP C 935 " --> pdb=" O LYS C 931 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LEU C 936 " --> pdb=" O PHE C 932 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LYS C 939 " --> pdb=" O ASP C 935 " (cutoff:3.500A) Processing helix chain 'C' and resid 1331 through 1344 removed outlier: 3.928A pdb=" N ASN C1335 " --> pdb=" O GLU C1331 " (cutoff:3.500A) Processing helix chain 'C' and resid 1348 through 1366 removed outlier: 3.556A pdb=" N CYS C1362 " --> pdb=" O VAL C1358 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE C1363 " --> pdb=" O ILE C1359 " (cutoff:3.500A) Processing helix chain 'C' and resid 1374 through 1386 removed outlier: 4.207A pdb=" N LYS C1378 " --> pdb=" O SER C1374 " (cutoff:3.500A) Processing helix chain 'D' and resid 432 through 440 removed outlier: 3.799A pdb=" N GLU D 440 " --> pdb=" O ALA D 436 " (cutoff:3.500A) Processing helix chain 'D' and resid 443 through 448 Processing helix chain 'D' and resid 472 through 486 removed outlier: 3.677A pdb=" N ALA D 477 " --> pdb=" O LYS D 473 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLN D 486 " --> pdb=" O ASN D 482 " (cutoff:3.500A) Processing helix chain 'D' and resid 507 through 523 removed outlier: 3.985A pdb=" N ARG D 511 " --> pdb=" O GLY D 507 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LEU D 513 " --> pdb=" O SER D 509 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N MET D 523 " --> pdb=" O GLN D 519 " (cutoff:3.500A) Processing helix chain 'D' and resid 533 through 536 Processing helix chain 'D' and resid 545 through 560 removed outlier: 4.379A pdb=" N SER D 549 " --> pdb=" O ASP D 545 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N SER D 553 " --> pdb=" O SER D 549 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU D 558 " --> pdb=" O THR D 554 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ASP D 560 " --> pdb=" O LEU D 556 " (cutoff:3.500A) Processing helix chain 'D' and resid 581 through 585 Processing helix chain 'D' and resid 600 through 612 removed outlier: 3.589A pdb=" N THR D 612 " --> pdb=" O LEU D 608 " (cutoff:3.500A) Processing helix chain 'D' and resid 620 through 631 removed outlier: 3.886A pdb=" N ASN D 630 " --> pdb=" O GLU D 626 " (cutoff:3.500A) Processing helix chain 'D' and resid 637 through 655 removed outlier: 3.646A pdb=" N CYS D 643 " --> pdb=" O ILE D 639 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ALA D 644 " --> pdb=" O LYS D 640 " (cutoff:3.500A) Processing helix chain 'D' and resid 656 through 659 removed outlier: 3.550A pdb=" N TYR D 659 " --> pdb=" O PRO D 656 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 656 through 659' Processing helix chain 'D' and resid 677 through 685 removed outlier: 3.805A pdb=" N LYS D 685 " --> pdb=" O VAL D 681 " (cutoff:3.500A) Processing helix chain 'D' and resid 689 through 693 removed outlier: 3.739A pdb=" N ARG D 692 " --> pdb=" O ALA D 689 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ALA D 693 " --> pdb=" O SER D 690 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 689 through 693' Processing helix chain 'D' and resid 705 through 724 removed outlier: 6.089A pdb=" N ASN D 711 " --> pdb=" O PRO D 707 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N THR D 712 " --> pdb=" O LEU D 708 " (cutoff:3.500A) Processing helix chain 'D' and resid 809 through 817 Processing helix chain 'D' and resid 826 through 831 Processing helix chain 'D' and resid 837 through 852 Processing helix chain 'D' and resid 861 through 869 removed outlier: 5.287A pdb=" N GLU D 867 " --> pdb=" O HIS D 863 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ILE D 868 " --> pdb=" O VAL D 864 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL D 869 " --> pdb=" O TRP D 865 " (cutoff:3.500A) Processing helix chain 'D' and resid 870 through 882 removed outlier: 4.051A pdb=" N GLN D 882 " --> pdb=" O THR D 878 " (cutoff:3.500A) Processing helix chain 'D' and resid 899 through 903 Processing helix chain 'D' and resid 904 through 910 Processing helix chain 'D' and resid 912 through 916 Processing helix chain 'D' and resid 925 through 938 removed outlier: 4.561A pdb=" N ASP D 935 " --> pdb=" O LYS D 931 " (cutoff:3.500A) removed outlier: 5.124A pdb=" N LEU D 936 " --> pdb=" O PHE D 932 " (cutoff:3.500A) Processing helix chain 'D' and resid 1332 through 1344 Processing helix chain 'D' and resid 1348 through 1366 removed outlier: 3.995A pdb=" N HIS D1366 " --> pdb=" O CYS D1362 " (cutoff:3.500A) Processing helix chain 'D' and resid 1375 through 1386 Processing helix chain 'E' and resid 433 through 448 removed outlier: 3.840A pdb=" N MET E 441 " --> pdb=" O ALA E 437 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N PHE E 444 " --> pdb=" O GLU E 440 " (cutoff:3.500A) Proline residue: E 445 - end of helix Processing helix chain 'E' and resid 450 through 455 removed outlier: 3.707A pdb=" N LYS E 454 " --> pdb=" O GLU E 450 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N PHE E 455 " --> pdb=" O VAL E 451 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 450 through 455' Processing helix chain 'E' and resid 474 through 486 Processing helix chain 'E' and resid 505 through 523 removed outlier: 4.405A pdb=" N GLU E 510 " --> pdb=" O VAL E 506 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LEU E 513 " --> pdb=" O SER E 509 " (cutoff:3.500A) Processing helix chain 'E' and resid 532 through 536 Processing helix chain 'E' and resid 545 through 561 removed outlier: 3.972A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU E 558 " --> pdb=" O THR E 554 " (cutoff:3.500A) Processing helix chain 'E' and resid 562 through 565 Processing helix chain 'E' and resid 600 through 612 Processing helix chain 'E' and resid 620 through 631 removed outlier: 4.293A pdb=" N ASN E 630 " --> pdb=" O GLU E 626 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N CYS E 631 " --> pdb=" O LEU E 627 " (cutoff:3.500A) Processing helix chain 'E' and resid 635 through 655 removed outlier: 3.640A pdb=" N ALA E 644 " --> pdb=" O LYS E 640 " (cutoff:3.500A) Processing helix chain 'E' and resid 675 through 686 Processing helix chain 'E' and resid 705 through 723 removed outlier: 6.228A pdb=" N ASN E 711 " --> pdb=" O PRO E 707 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N THR E 712 " --> pdb=" O LEU E 708 " (cutoff:3.500A) Processing helix chain 'E' and resid 800 through 804 removed outlier: 4.108A pdb=" N GLY E 804 " --> pdb=" O PRO E 801 " (cutoff:3.500A) Processing helix chain 'E' and resid 808 through 817 Processing helix chain 'E' and resid 826 through 831 Processing helix chain 'E' and resid 837 through 852 removed outlier: 3.558A pdb=" N THR E 841 " --> pdb=" O SER E 837 " (cutoff:3.500A) Processing helix chain 'E' and resid 861 through 866 Processing helix chain 'E' and resid 870 through 881 removed outlier: 3.523A pdb=" N LEU E 881 " --> pdb=" O PHE E 877 " (cutoff:3.500A) Processing helix chain 'E' and resid 904 through 909 removed outlier: 3.761A pdb=" N GLU E 909 " --> pdb=" O GLU E 905 " (cutoff:3.500A) Processing helix chain 'E' and resid 910 through 911 No H-bonds generated for 'chain 'E' and resid 910 through 911' Processing helix chain 'E' and resid 912 through 916 Processing helix chain 'E' and resid 925 through 935 removed outlier: 4.085A pdb=" N ASP E 935 " --> pdb=" O LYS E 931 " (cutoff:3.500A) Processing helix chain 'E' and resid 939 through 943 removed outlier: 3.837A pdb=" N LYS E 943 " --> pdb=" O GLN E 940 " (cutoff:3.500A) Processing helix chain 'E' and resid 1331 through 1344 Processing helix chain 'E' and resid 1348 through 1366 Processing helix chain 'E' and resid 1375 through 1385 Processing helix chain 'F' and resid 431 through 441 removed outlier: 3.527A pdb=" N ALA F 436 " --> pdb=" O SER F 432 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ALA F 437 " --> pdb=" O ASN F 433 " (cutoff:3.500A) Processing helix chain 'F' and resid 472 through 485 Processing helix chain 'F' and resid 507 through 523 removed outlier: 4.042A pdb=" N MET F 523 " --> pdb=" O GLN F 519 " (cutoff:3.500A) Processing helix chain 'F' and resid 532 through 537 Processing helix chain 'F' and resid 545 through 559 Processing helix chain 'F' and resid 560 through 562 No H-bonds generated for 'chain 'F' and resid 560 through 562' Processing helix chain 'F' and resid 576 through 580 removed outlier: 3.759A pdb=" N ILE F 580 " --> pdb=" O LEU F 577 " (cutoff:3.500A) Processing helix chain 'F' and resid 602 through 612 removed outlier: 4.173A pdb=" N GLU F 606 " --> pdb=" O GLU F 602 " (cutoff:3.500A) Processing helix chain 'F' and resid 620 through 631 Processing helix chain 'F' and resid 637 through 654 Processing helix chain 'F' and resid 655 through 659 removed outlier: 3.762A pdb=" N ILE F 658 " --> pdb=" O TYR F 655 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N TYR F 659 " --> pdb=" O PRO F 656 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 655 through 659' Processing helix chain 'F' and resid 676 through 681 removed outlier: 3.584A pdb=" N GLU F 680 " --> pdb=" O ALA F 676 " (cutoff:3.500A) Processing helix chain 'F' and resid 682 through 686 removed outlier: 3.680A pdb=" N MET F 686 " --> pdb=" O MET F 683 " (cutoff:3.500A) Processing helix chain 'F' and resid 705 through 724 removed outlier: 3.864A pdb=" N LEU F 709 " --> pdb=" O VAL F 705 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ASN F 711 " --> pdb=" O PRO F 707 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N THR F 712 " --> pdb=" O LEU F 708 " (cutoff:3.500A) Processing helix chain 'F' and resid 808 through 816 removed outlier: 4.155A pdb=" N ALA F 812 " --> pdb=" O HIS F 808 " (cutoff:3.500A) Processing helix chain 'F' and resid 840 through 852 removed outlier: 4.040A pdb=" N GLN F 844 " --> pdb=" O GLU F 840 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ILE F 846 " --> pdb=" O CYS F 842 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N THR F 852 " --> pdb=" O GLU F 848 " (cutoff:3.500A) Processing helix chain 'F' and resid 861 through 866 Processing helix chain 'F' and resid 867 through 869 No H-bonds generated for 'chain 'F' and resid 867 through 869' Processing helix chain 'F' and resid 871 through 883 removed outlier: 3.679A pdb=" N ALA F 875 " --> pdb=" O PRO F 871 " (cutoff:3.500A) Processing helix chain 'F' and resid 899 through 903 removed outlier: 3.682A pdb=" N LEU F 903 " --> pdb=" O HIS F 900 " (cutoff:3.500A) Processing helix chain 'F' and resid 904 through 909 Processing helix chain 'F' and resid 925 through 934 Processing helix chain 'F' and resid 1332 through 1344 Processing helix chain 'F' and resid 1348 through 1366 removed outlier: 4.115A pdb=" N HIS F1366 " --> pdb=" O CYS F1362 " (cutoff:3.500A) Processing helix chain 'F' and resid 1374 through 1386 removed outlier: 3.513A pdb=" N GLU F1384 " --> pdb=" O GLU F1380 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 462 through 464 removed outlier: 7.469A pdb=" N CYS A 463 " --> pdb=" O GLY A 572 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 796 through 798 removed outlier: 3.979A pdb=" N PHE A 919 " --> pdb=" O LEU A 796 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 822 through 824 removed outlier: 3.729A pdb=" N TYR A 858 " --> pdb=" O TYR A 823 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N VAL A 857 " --> pdb=" O LEU A 893 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 494 through 496 removed outlier: 3.543A pdb=" N ALA B 573 " --> pdb=" O PHE B 530 " (cutoff:3.500A) removed outlier: 8.592A pdb=" N PHE B 594 " --> pdb=" O GLY B 462 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N LEU B 464 " --> pdb=" O PHE B 594 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 821 through 824 removed outlier: 6.881A pdb=" N SER B 855 " --> pdb=" O LEU B 891 " (cutoff:3.500A) removed outlier: 8.082A pdb=" N LEU B 893 " --> pdb=" O SER B 855 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N VAL B 857 " --> pdb=" O LEU B 893 " (cutoff:3.500A) removed outlier: 8.437A pdb=" N THR B 895 " --> pdb=" O VAL B 857 " (cutoff:3.500A) removed outlier: 7.757A pdb=" N VAL B 859 " --> pdb=" O THR B 895 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N SER B 896 " --> pdb=" O ILE B 797 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N GLY B 799 " --> pdb=" O SER B 896 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 494 through 496 removed outlier: 3.630A pdb=" N ALA C 573 " --> pdb=" O PHE C 530 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N TYR C 466 " --> pdb=" O PHE C 594 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 822 through 824 removed outlier: 6.532A pdb=" N TYR C 823 " --> pdb=" O TYR C 858 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU C 891 " --> pdb=" O SER C 855 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N THR C 895 " --> pdb=" O VAL C 859 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA C 894 " --> pdb=" O ILE C 795 " (cutoff:3.500A) removed outlier: 8.429A pdb=" N PHE C 919 " --> pdb=" O ARG C 794 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N LEU C 796 " --> pdb=" O PHE C 919 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 527 through 531 removed outlier: 3.564A pdb=" N ALA D 573 " --> pdb=" O PHE D 530 " (cutoff:3.500A) removed outlier: 8.116A pdb=" N PHE D 594 " --> pdb=" O GLY D 462 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N LEU D 464 " --> pdb=" O PHE D 594 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 821 through 824 removed outlier: 7.197A pdb=" N THR D 821 " --> pdb=" O ILE D 856 " (cutoff:3.500A) removed outlier: 8.433A pdb=" N TYR D 858 " --> pdb=" O THR D 821 " (cutoff:3.500A) removed outlier: 7.175A pdb=" N TYR D 823 " --> pdb=" O TYR D 858 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LEU D 891 " --> pdb=" O SER D 855 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR D 895 " --> pdb=" O VAL D 859 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N ILE D 795 " --> pdb=" O ALA D 894 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N SER D 896 " --> pdb=" O ILE D 795 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ILE D 797 " --> pdb=" O SER D 896 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 492 through 495 removed outlier: 6.393A pdb=" N ALA E 492 " --> pdb=" O ILE E 527 " (cutoff:3.500A) removed outlier: 7.760A pdb=" N PHE E 529 " --> pdb=" O ALA E 492 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N PHE E 494 " --> pdb=" O PHE E 529 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N VAL E 569 " --> pdb=" O SER E 526 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLY E 572 " --> pdb=" O CYS E 463 " (cutoff:3.500A) removed outlier: 8.824A pdb=" N PHE E 594 " --> pdb=" O GLY E 462 " (cutoff:3.500A) removed outlier: 7.247A pdb=" N LEU E 464 " --> pdb=" O PHE E 594 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 821 through 824 removed outlier: 3.667A pdb=" N THR E 895 " --> pdb=" O VAL E 859 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA E 894 " --> pdb=" O ILE E 795 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N PHE E 919 " --> pdb=" O LEU E 796 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'F' and resid 570 through 573 removed outlier: 7.279A pdb=" N PHE F 594 " --> pdb=" O GLY F 462 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N LEU F 464 " --> pdb=" O PHE F 594 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 855 through 859 removed outlier: 6.774A pdb=" N SER F 855 " --> pdb=" O LEU F 891 " (cutoff:3.500A) removed outlier: 7.880A pdb=" N LEU F 893 " --> pdb=" O SER F 855 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N VAL F 857 " --> pdb=" O LEU F 893 " (cutoff:3.500A) removed outlier: 8.713A pdb=" N THR F 895 " --> pdb=" O VAL F 857 " (cutoff:3.500A) removed outlier: 7.173A pdb=" N VAL F 859 " --> pdb=" O THR F 895 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ILE F 797 " --> pdb=" O SER F 896 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N LEU F 796 " --> pdb=" O PHE F 919 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 940 hydrogen bonds defined for protein. 2694 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: 6.83 Time building geometry restraints manager: 8.22 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 7828 1.34 - 1.46: 3872 1.46 - 1.58: 13223 1.58 - 1.70: 19 1.70 - 1.81: 155 Bond restraints: 25097 Sorted by residual: bond pdb=" CA ASP D 614 " pdb=" CB ASP D 614 " ideal model delta sigma weight residual 1.527 1.472 0.055 2.48e-02 1.63e+03 5.00e+00 bond pdb=" CG GLU B 626 " pdb=" CD GLU B 626 " ideal model delta sigma weight residual 1.516 1.470 0.046 2.50e-02 1.60e+03 3.46e+00 bond pdb=" CA ARG C 585 " pdb=" CB ARG C 585 " ideal model delta sigma weight residual 1.523 1.500 0.023 1.27e-02 6.20e+03 3.33e+00 bond pdb=" C LYS D 605 " pdb=" N GLU D 606 " ideal model delta sigma weight residual 1.334 1.308 0.026 1.43e-02 4.89e+03 3.27e+00 bond pdb=" O3B ATP C1401 " pdb=" PB ATP C1401 " ideal model delta sigma weight residual 1.592 1.539 0.053 3.00e-02 1.11e+03 3.14e+00 ... (remaining 25092 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.49: 33264 2.49 - 4.98: 689 4.98 - 7.47: 63 7.47 - 9.97: 9 9.97 - 12.46: 3 Bond angle restraints: 34028 Sorted by residual: angle pdb=" N VAL C 907 " pdb=" CA VAL C 907 " pdb=" C VAL C 907 " ideal model delta sigma weight residual 111.90 107.88 4.02 8.10e-01 1.52e+00 2.47e+01 angle pdb=" N VAL B 864 " pdb=" CA VAL B 864 " pdb=" C VAL B 864 " ideal model delta sigma weight residual 113.42 108.12 5.30 1.17e+00 7.31e-01 2.05e+01 angle pdb=" N THR C1373 " pdb=" CA THR C1373 " pdb=" C THR C1373 " ideal model delta sigma weight residual 113.38 108.18 5.20 1.17e+00 7.31e-01 1.98e+01 angle pdb=" N LEU F 431 " pdb=" CA LEU F 431 " pdb=" C LEU F 431 " ideal model delta sigma weight residual 113.21 108.37 4.84 1.15e+00 7.56e-01 1.77e+01 angle pdb=" N THR E 474 " pdb=" CA THR E 474 " pdb=" C THR E 474 " ideal model delta sigma weight residual 113.18 107.65 5.53 1.33e+00 5.65e-01 1.73e+01 ... (remaining 34023 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.40: 14579 26.40 - 52.81: 759 52.81 - 79.21: 92 79.21 - 105.61: 14 105.61 - 132.02: 3 Dihedral angle restraints: 15447 sinusoidal: 6479 harmonic: 8968 Sorted by residual: dihedral pdb=" O2A ADP A1301 " pdb=" O3A ADP A1301 " pdb=" PA ADP A1301 " pdb=" PB ADP A1301 " ideal model delta sinusoidal sigma weight residual -60.00 72.02 -132.02 1 2.00e+01 2.50e-03 4.01e+01 dihedral pdb=" C5' ADP A1301 " pdb=" O5' ADP A1301 " pdb=" PA ADP A1301 " pdb=" O2A ADP A1301 " ideal model delta sinusoidal sigma weight residual -60.00 61.87 -121.87 1 2.00e+01 2.50e-03 3.67e+01 dihedral pdb=" O1B ADP A1301 " pdb=" O3A ADP A1301 " pdb=" PB ADP A1301 " pdb=" PA ADP A1301 " ideal model delta sinusoidal sigma weight residual -60.00 -176.58 116.58 1 2.00e+01 2.50e-03 3.47e+01 ... (remaining 15444 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.051: 2875 0.051 - 0.103: 801 0.103 - 0.154: 145 0.154 - 0.206: 11 0.206 - 0.257: 4 Chirality restraints: 3836 Sorted by residual: chirality pdb=" CA GLU B 625 " pdb=" N GLU B 625 " pdb=" C GLU B 625 " pdb=" CB GLU B 625 " both_signs ideal model delta sigma weight residual False 2.51 2.25 0.26 2.00e-01 2.50e+01 1.65e+00 chirality pdb=" CG LEU F 910 " pdb=" CB LEU F 910 " pdb=" CD1 LEU F 910 " pdb=" CD2 LEU F 910 " both_signs ideal model delta sigma weight residual False -2.59 -2.33 -0.26 2.00e-01 2.50e+01 1.63e+00 chirality pdb=" CB ILE A 912 " pdb=" CA ILE A 912 " pdb=" CG1 ILE A 912 " pdb=" CG2 ILE A 912 " both_signs ideal model delta sigma weight residual False 2.64 2.87 -0.22 2.00e-01 2.50e+01 1.21e+00 ... (remaining 3833 not shown) Planarity restraints: 4361 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG D 586 " 0.068 5.00e-02 4.00e+02 1.03e-01 1.69e+01 pdb=" N PRO D 587 " -0.178 5.00e-02 4.00e+02 pdb=" CA PRO D 587 " 0.055 5.00e-02 4.00e+02 pdb=" CD PRO D 587 " 0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG A 524 " -0.055 5.00e-02 4.00e+02 8.45e-02 1.14e+01 pdb=" N PRO A 525 " 0.146 5.00e-02 4.00e+02 pdb=" CA PRO A 525 " -0.048 5.00e-02 4.00e+02 pdb=" CD PRO A 525 " -0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB ASN D 575 " 0.015 2.00e-02 2.50e+03 3.07e-02 9.45e+00 pdb=" CG ASN D 575 " -0.053 2.00e-02 2.50e+03 pdb=" OD1 ASN D 575 " 0.020 2.00e-02 2.50e+03 pdb=" ND2 ASN D 575 " 0.018 2.00e-02 2.50e+03 ... (remaining 4358 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 550 2.66 - 3.22: 25041 3.22 - 3.78: 36913 3.78 - 4.34: 48747 4.34 - 4.90: 75769 Nonbonded interactions: 187020 Sorted by model distance: nonbonded pdb=" OD2 ASP C 668 " pdb=" OG SER C 670 " model vdw 2.100 3.040 nonbonded pdb=" OG SER E 690 " pdb=" OE1 GLN E 691 " model vdw 2.114 3.040 nonbonded pdb=" OE2 GLU E 440 " pdb=" OH TYR F 659 " model vdw 2.126 3.040 nonbonded pdb=" O ASP A 638 " pdb=" OG SER A 641 " model vdw 2.137 3.040 nonbonded pdb=" O GLU B1384 " pdb=" OG SER B1387 " model vdw 2.147 3.040 ... (remaining 187015 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 422 through 598 or resid 601 through 688 or resid 696 thro \ ugh 727 or resid 787 through 923)) selection = (chain 'F' and (resid 422 through 539 or resid 546 through 659 or resid 666 thro \ ugh 727 or resid 787 through 923)) } ncs_group { reference = (chain 'B' and (resid 422 through 690 or resid 692 through 693 or resid 697 thro \ ugh 727 or resid 786 through 945 or resid 1330 through 1389)) selection = (chain 'C' and (resid 422 through 693 or resid 697 through 1389)) selection = (chain 'D' and (resid 422 through 690 or resid 692 through 693 or resid 697 thro \ ugh 727 or resid 786 through 1389)) selection = (chain 'E' and (resid 422 through 690 or resid 692 through 693 or resid 697 thro \ ugh 727 or resid 786 through 1389)) } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.170 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: 0.840 Check model and map are aligned: 0.160 Set scattering table: 0.200 Process input model: 53.810 Find NCS groups from input model: 1.530 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 61.560 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6409 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 : 0.009 0.852 25108 Z= 0.784 Angle : 0.863 12.456 34028 Z= 0.477 Chirality : 0.048 0.257 3836 Planarity : 0.006 0.103 4361 Dihedral : 15.362 132.018 9597 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 19.63 Ramachandran Plot: Outliers : 0.13 % Allowed : 8.71 % Favored : 91.16 % Rotamer: Outliers : 0.15 % Allowed : 0.71 % Favored : 99.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.58 (0.15), residues: 3019 helix: -0.52 (0.14), residues: 1320 sheet: -0.54 (0.28), residues: 330 loop : -1.66 (0.17), residues: 1369 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP D 865 HIS 0.009 0.002 HIS A 815 PHE 0.049 0.002 PHE F 877 TYR 0.018 0.002 TYR C 634 ARG 0.013 0.001 ARG F 913 Details of bonding type rmsd hydrogen bonds : bond 0.19504 ( 940) hydrogen bonds : angle 7.65249 ( 2694) covalent geometry : bond 0.00523 (25097) covalent geometry : angle 0.86317 (34028) Misc. bond : bond 0.35533 ( 11) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 546 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 542 time to evaluate : 2.993 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 523 MET cc_start: 0.2705 (tpp) cc_final: 0.0864 (mmt) REVERT: D 426 ASP cc_start: 0.8506 (p0) cc_final: 0.8237 (p0) REVERT: D 523 MET cc_start: 0.7300 (mpp) cc_final: 0.6979 (mtt) REVERT: D 530 PHE cc_start: 0.8345 (m-80) cc_final: 0.7980 (m-80) REVERT: D 559 MET cc_start: 0.7050 (ttm) cc_final: 0.6826 (mtp) REVERT: E 438 LEU cc_start: 0.8453 (pp) cc_final: 0.8250 (tt) REVERT: E 495 MET cc_start: 0.7396 (ppp) cc_final: 0.6865 (ppp) REVERT: F 615 TRP cc_start: 0.3799 (m-10) cc_final: 0.3314 (m-10) REVERT: F 721 GLN cc_start: 0.5393 (mp10) cc_final: 0.4722 (tp-100) REVERT: F 913 ARG cc_start: 0.0042 (tpt170) cc_final: -0.0184 (ptm-80) outliers start: 4 outliers final: 1 residues processed: 545 average time/residue: 0.4398 time to fit residues: 355.1102 Evaluate side-chains 259 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 258 time to evaluate : 2.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 255 optimal weight: 0.0670 chunk 229 optimal weight: 5.9990 chunk 127 optimal weight: 3.9990 chunk 78 optimal weight: 0.8980 chunk 154 optimal weight: 0.9990 chunk 122 optimal weight: 1.9990 chunk 237 optimal weight: 6.9990 chunk 91 optimal weight: 10.0000 chunk 144 optimal weight: 1.9990 chunk 176 optimal weight: 3.9990 chunk 275 optimal weight: 0.0010 overall best weight: 0.7928 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 434 HIS A 458 GLN A 512 GLN A 548 HIS A 908 GLN B 808 HIS C 512 GLN C1385 ASN D 691 GLN ** D 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 519 GLN E 815 HIS F 883 ASN F 922 GLN ** F1377 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4282 r_free = 0.4282 target = 0.146209 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3731 r_free = 0.3731 target = 0.110973 restraints weight = 97005.392| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3696 r_free = 0.3696 target = 0.107686 restraints weight = 71358.048| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.107671 restraints weight = 72970.052| |-----------------------------------------------------------------------------| r_work (final): 0.3590 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7314 moved from start: 0.2524 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 25108 Z= 0.153 Angle : 0.728 10.513 34028 Z= 0.369 Chirality : 0.046 0.263 3836 Planarity : 0.005 0.085 4361 Dihedral : 10.153 117.787 3486 Min Nonbonded Distance : 2.257 Molprobity Statistics. All-atom Clashscore : 11.98 Ramachandran Plot: Outliers : 0.13 % Allowed : 7.12 % Favored : 92.75 % Rotamer: Outliers : 0.33 % Allowed : 5.31 % Favored : 94.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.15), residues: 3019 helix: -0.28 (0.14), residues: 1340 sheet: -0.26 (0.29), residues: 327 loop : -1.61 (0.17), residues: 1352 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 505 HIS 0.011 0.001 HIS F 861 PHE 0.039 0.002 PHE F 877 TYR 0.020 0.001 TYR F 634 ARG 0.014 0.001 ARG F 654 Details of bonding type rmsd hydrogen bonds : bond 0.05378 ( 940) hydrogen bonds : angle 5.83953 ( 2694) covalent geometry : bond 0.00324 (25097) covalent geometry : angle 0.72777 (34028) Misc. bond : bond 0.00639 ( 11) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 390 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 381 time to evaluate : 2.590 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 441 MET cc_start: 0.5787 (OUTLIER) cc_final: 0.4957 (mmt) REVERT: A 523 MET cc_start: 0.3041 (tpp) cc_final: 0.1694 (mmt) REVERT: A 677 LYS cc_start: 0.5748 (tppt) cc_final: 0.5534 (tptp) REVERT: A 686 MET cc_start: -0.1037 (mtp) cc_final: -0.1765 (tpp) REVERT: B 488 ASP cc_start: 0.7363 (p0) cc_final: 0.6463 (t70) REVERT: B 808 HIS cc_start: 0.7341 (m90) cc_final: 0.7139 (m-70) REVERT: B 931 LYS cc_start: 0.7237 (mtpp) cc_final: 0.6866 (ptmt) REVERT: C 686 MET cc_start: 0.7773 (mmm) cc_final: 0.7158 (tpt) REVERT: C 1379 MET cc_start: 0.9118 (tpp) cc_final: 0.8896 (mmm) REVERT: D 559 MET cc_start: 0.7956 (ttm) cc_final: 0.7726 (mtp) REVERT: D 818 GLU cc_start: 0.7564 (pm20) cc_final: 0.7024 (pm20) REVERT: E 678 ASP cc_start: 0.7444 (m-30) cc_final: 0.6465 (t70) REVERT: F 559 MET cc_start: 0.5136 (tpt) cc_final: 0.3620 (ptt) REVERT: F 627 LEU cc_start: 0.8069 (tt) cc_final: 0.7657 (tt) REVERT: F 721 GLN cc_start: 0.7063 (mp10) cc_final: 0.5940 (tp-100) outliers start: 9 outliers final: 2 residues processed: 384 average time/residue: 0.3572 time to fit residues: 213.7238 Evaluate side-chains 249 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 246 time to evaluate : 2.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 23 optimal weight: 7.9990 chunk 172 optimal weight: 0.9980 chunk 283 optimal weight: 40.0000 chunk 75 optimal weight: 0.0970 chunk 1 optimal weight: 0.0020 chunk 302 optimal weight: 9.9990 chunk 79 optimal weight: 20.0000 chunk 78 optimal weight: 6.9990 chunk 281 optimal weight: 1.9990 chunk 214 optimal weight: 8.9990 chunk 192 optimal weight: 0.9980 overall best weight: 0.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 458 GLN A 512 GLN A 908 GLN ** B 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 482 ASN D 691 GLN ** D 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 815 HIS F1351 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4284 r_free = 0.4284 target = 0.146070 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.112072 restraints weight = 98229.605| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3706 r_free = 0.3706 target = 0.108595 restraints weight = 75046.490| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.108579 restraints weight = 68498.030| |-----------------------------------------------------------------------------| r_work (final): 0.3594 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7297 moved from start: 0.3229 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 25108 Z= 0.136 Angle : 0.689 11.195 34028 Z= 0.345 Chirality : 0.045 0.259 3836 Planarity : 0.005 0.082 4361 Dihedral : 9.601 107.059 3486 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 10.50 Ramachandran Plot: Outliers : 0.10 % Allowed : 7.02 % Favored : 92.88 % Rotamer: Outliers : 0.26 % Allowed : 4.23 % Favored : 95.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.20 (0.15), residues: 3019 helix: -0.21 (0.14), residues: 1353 sheet: -0.20 (0.29), residues: 328 loop : -1.51 (0.18), residues: 1338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP F 615 HIS 0.008 0.001 HIS F 861 PHE 0.038 0.001 PHE F 877 TYR 0.014 0.001 TYR F1347 ARG 0.007 0.001 ARG B 604 Details of bonding type rmsd hydrogen bonds : bond 0.04370 ( 940) hydrogen bonds : angle 5.46576 ( 2694) covalent geometry : bond 0.00296 (25097) covalent geometry : angle 0.68868 (34028) Misc. bond : bond 0.00296 ( 11) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 353 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 346 time to evaluate : 3.673 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 414 VAL cc_start: 0.5609 (m) cc_final: 0.5269 (m) REVERT: A 441 MET cc_start: 0.6453 (mtt) cc_final: 0.5871 (mmt) REVERT: A 493 PHE cc_start: 0.4812 (m-10) cc_final: 0.4259 (m-10) REVERT: A 523 MET cc_start: 0.3388 (tpp) cc_final: 0.2064 (mmt) REVERT: A 677 LYS cc_start: 0.5716 (tppt) cc_final: 0.5481 (tptt) REVERT: A 686 MET cc_start: -0.0241 (mtp) cc_final: -0.1255 (tpp) REVERT: A 794 ARG cc_start: 0.6327 (mtm180) cc_final: 0.5661 (ptt180) REVERT: B 488 ASP cc_start: 0.7501 (p0) cc_final: 0.6465 (t70) REVERT: B 808 HIS cc_start: 0.7354 (m90) cc_final: 0.7077 (m-70) REVERT: B 878 THR cc_start: 0.8757 (m) cc_final: 0.8504 (p) REVERT: B 919 PHE cc_start: 0.7733 (t80) cc_final: 0.7296 (t80) REVERT: B 927 GLU cc_start: 0.7042 (tm-30) cc_final: 0.6765 (tm-30) REVERT: B 931 LYS cc_start: 0.7215 (mtpp) cc_final: 0.6862 (ptmt) REVERT: C 686 MET cc_start: 0.7718 (mmm) cc_final: 0.7079 (tpt) REVERT: C 1379 MET cc_start: 0.9136 (tpp) cc_final: 0.8930 (mmm) REVERT: D 818 GLU cc_start: 0.7678 (pm20) cc_final: 0.7157 (pm20) REVERT: E 820 PHE cc_start: 0.7289 (m-80) cc_final: 0.6963 (m-80) REVERT: E 1384 GLU cc_start: 0.8458 (OUTLIER) cc_final: 0.8192 (pp20) REVERT: F 559 MET cc_start: 0.4886 (tpt) cc_final: 0.3398 (ptt) REVERT: F 615 TRP cc_start: 0.2537 (m-10) cc_final: 0.2242 (m-10) REVERT: F 721 GLN cc_start: 0.6902 (mp10) cc_final: 0.5888 (tp40) REVERT: F 911 PHE cc_start: 0.0999 (p90) cc_final: -0.0529 (p90) REVERT: F 913 ARG cc_start: 0.1904 (tpt170) cc_final: 0.0715 (mtm-85) outliers start: 7 outliers final: 2 residues processed: 350 average time/residue: 0.5447 time to fit residues: 312.9744 Evaluate side-chains 250 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 247 time to evaluate : 3.111 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 301 optimal weight: 0.1980 chunk 218 optimal weight: 4.9990 chunk 207 optimal weight: 5.9990 chunk 167 optimal weight: 1.9990 chunk 143 optimal weight: 3.9990 chunk 58 optimal weight: 0.2980 chunk 125 optimal weight: 2.9990 chunk 70 optimal weight: 4.9990 chunk 2 optimal weight: 5.9990 chunk 1 optimal weight: 8.9990 chunk 246 optimal weight: 0.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 458 GLN A 512 GLN ** B 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 616 ASN D 691 GLN ** D 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1330 HIS E 699 GLN ** E 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 815 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4266 r_free = 0.4266 target = 0.144922 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3733 r_free = 0.3733 target = 0.111364 restraints weight = 98818.061| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3678 r_free = 0.3678 target = 0.106973 restraints weight = 78940.798| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3683 r_free = 0.3683 target = 0.107727 restraints weight = 69777.159| |-----------------------------------------------------------------------------| r_work (final): 0.3583 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7332 moved from start: 0.3654 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 25108 Z= 0.139 Angle : 0.674 10.163 34028 Z= 0.338 Chirality : 0.045 0.247 3836 Planarity : 0.005 0.066 4361 Dihedral : 9.279 94.076 3486 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 10.85 Ramachandran Plot: Outliers : 0.13 % Allowed : 7.45 % Favored : 92.41 % Rotamer: Outliers : 0.11 % Allowed : 3.34 % Favored : 96.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.07 (0.16), residues: 3019 helix: -0.11 (0.14), residues: 1352 sheet: -0.09 (0.29), residues: 330 loop : -1.44 (0.18), residues: 1337 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 505 HIS 0.009 0.001 HIS F 861 PHE 0.031 0.001 PHE F 877 TYR 0.016 0.001 TYR D 915 ARG 0.006 0.000 ARG B1332 Details of bonding type rmsd hydrogen bonds : bond 0.04153 ( 940) hydrogen bonds : angle 5.24834 ( 2694) covalent geometry : bond 0.00306 (25097) covalent geometry : angle 0.67425 (34028) Misc. bond : bond 0.00262 ( 11) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 321 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 318 time to evaluate : 2.662 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 441 MET cc_start: 0.6687 (mtt) cc_final: 0.6139 (mmt) REVERT: A 493 PHE cc_start: 0.4810 (m-10) cc_final: 0.4527 (m-10) REVERT: A 523 MET cc_start: 0.4146 (tpp) cc_final: 0.2842 (mmt) REVERT: A 686 MET cc_start: -0.0021 (mtp) cc_final: -0.1249 (tpp) REVERT: B 878 THR cc_start: 0.8794 (m) cc_final: 0.8560 (p) REVERT: B 912 ILE cc_start: 0.8459 (mm) cc_final: 0.8240 (mm) REVERT: B 915 TYR cc_start: 0.7477 (m-80) cc_final: 0.7195 (m-10) REVERT: B 919 PHE cc_start: 0.7808 (t80) cc_final: 0.7131 (t80) REVERT: B 927 GLU cc_start: 0.7112 (tm-30) cc_final: 0.6811 (tm-30) REVERT: B 931 LYS cc_start: 0.7237 (mtpp) cc_final: 0.6901 (ptmt) REVERT: C 686 MET cc_start: 0.7697 (mmm) cc_final: 0.6998 (tpt) REVERT: D 818 GLU cc_start: 0.7186 (pm20) cc_final: 0.6822 (pm20) REVERT: E 497 LYS cc_start: 0.7930 (mmtm) cc_final: 0.7624 (mmtm) REVERT: E 933 PHE cc_start: 0.7869 (t80) cc_final: 0.7662 (t80) REVERT: F 442 VAL cc_start: 0.6997 (t) cc_final: 0.6717 (t) REVERT: F 460 PRO cc_start: 0.4013 (Cg_exo) cc_final: 0.3745 (Cg_endo) REVERT: F 517 PHE cc_start: 0.6525 (m-10) cc_final: 0.6251 (m-10) REVERT: F 559 MET cc_start: 0.4698 (tpt) cc_final: 0.3382 (ptt) REVERT: F 615 TRP cc_start: 0.2554 (m-10) cc_final: 0.2281 (m-10) REVERT: F 721 GLN cc_start: 0.6824 (mp10) cc_final: 0.5734 (tp40) REVERT: F 808 HIS cc_start: 0.2045 (m170) cc_final: 0.0490 (m-70) REVERT: F 820 PHE cc_start: 0.4682 (m-80) cc_final: 0.4070 (m-80) outliers start: 3 outliers final: 0 residues processed: 321 average time/residue: 0.5465 time to fit residues: 274.8597 Evaluate side-chains 235 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 235 time to evaluate : 3.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 159 optimal weight: 0.9990 chunk 60 optimal weight: 2.9990 chunk 84 optimal weight: 7.9990 chunk 243 optimal weight: 9.9990 chunk 224 optimal weight: 0.0040 chunk 227 optimal weight: 10.0000 chunk 232 optimal weight: 7.9990 chunk 282 optimal weight: 30.0000 chunk 161 optimal weight: 4.9990 chunk 261 optimal weight: 10.0000 chunk 229 optimal weight: 6.9990 overall best weight: 3.2000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 458 GLN A 512 GLN ** B 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 861 HIS D 544 GLN D 611 HIS D 691 GLN ** D 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 726 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 815 HIS ** E1381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4201 r_free = 0.4201 target = 0.140121 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3628 r_free = 0.3628 target = 0.104608 restraints weight = 98184.161| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3598 r_free = 0.3598 target = 0.101570 restraints weight = 78482.733| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3589 r_free = 0.3589 target = 0.101614 restraints weight = 68177.548| |-----------------------------------------------------------------------------| r_work (final): 0.3485 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7477 moved from start: 0.4355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 25108 Z= 0.229 Angle : 0.793 12.476 34028 Z= 0.404 Chirality : 0.048 0.255 3836 Planarity : 0.006 0.078 4361 Dihedral : 9.369 84.599 3486 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 14.46 Ramachandran Plot: Outliers : 0.10 % Allowed : 8.08 % Favored : 91.82 % Rotamer: Outliers : 0.11 % Allowed : 4.23 % Favored : 95.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.48 (0.15), residues: 3019 helix: -0.42 (0.14), residues: 1360 sheet: -0.70 (0.29), residues: 332 loop : -1.58 (0.17), residues: 1327 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP B 865 HIS 0.010 0.002 HIS E 726 PHE 0.035 0.002 PHE F 877 TYR 0.029 0.002 TYR B1347 ARG 0.013 0.001 ARG B 604 Details of bonding type rmsd hydrogen bonds : bond 0.04950 ( 940) hydrogen bonds : angle 5.41896 ( 2694) covalent geometry : bond 0.00511 (25097) covalent geometry : angle 0.79341 (34028) Misc. bond : bond 0.00293 ( 11) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 288 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 285 time to evaluate : 4.449 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 441 MET cc_start: 0.6295 (mtt) cc_final: 0.5767 (mmt) REVERT: A 448 TYR cc_start: 0.4873 (m-80) cc_final: 0.4600 (m-80) REVERT: A 493 PHE cc_start: 0.4934 (m-10) cc_final: 0.4400 (m-10) REVERT: A 523 MET cc_start: 0.4865 (tpp) cc_final: 0.3635 (mmt) REVERT: A 686 MET cc_start: 0.0025 (mtp) cc_final: -0.1239 (tpp) REVERT: B 931 LYS cc_start: 0.7275 (mtpp) cc_final: 0.6996 (ptmt) REVERT: C 683 MET cc_start: 0.8023 (ttt) cc_final: 0.7779 (ttt) REVERT: C 686 MET cc_start: 0.7665 (mmm) cc_final: 0.7040 (tpt) REVERT: C 844 GLN cc_start: 0.7635 (tp-100) cc_final: 0.6259 (tp-100) REVERT: D 515 LEU cc_start: 0.9196 (tp) cc_final: 0.8948 (tp) REVERT: D 544 GLN cc_start: 0.8092 (OUTLIER) cc_final: 0.7477 (pp30) REVERT: D 818 GLU cc_start: 0.7425 (pm20) cc_final: 0.6961 (pm20) REVERT: E 820 PHE cc_start: 0.7496 (m-80) cc_final: 0.7247 (m-80) REVERT: E 933 PHE cc_start: 0.8288 (t80) cc_final: 0.8087 (t80) REVERT: F 460 PRO cc_start: 0.3802 (Cg_exo) cc_final: 0.3573 (Cg_endo) REVERT: F 497 LYS cc_start: 0.7050 (mppt) cc_final: 0.6598 (tppp) REVERT: F 517 PHE cc_start: 0.6485 (m-10) cc_final: 0.6195 (m-10) REVERT: F 529 PHE cc_start: 0.4184 (t80) cc_final: 0.3398 (t80) REVERT: F 559 MET cc_start: 0.4568 (tpt) cc_final: 0.3318 (ptt) REVERT: F 615 TRP cc_start: 0.2765 (m-10) cc_final: 0.2462 (m-10) REVERT: F 808 HIS cc_start: 0.1589 (m170) cc_final: 0.0409 (m-70) outliers start: 3 outliers final: 1 residues processed: 288 average time/residue: 0.4991 time to fit residues: 234.7502 Evaluate side-chains 208 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 206 time to evaluate : 5.875 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 135 optimal weight: 0.0670 chunk 296 optimal weight: 6.9990 chunk 225 optimal weight: 7.9990 chunk 226 optimal weight: 0.8980 chunk 27 optimal weight: 9.9990 chunk 249 optimal weight: 0.7980 chunk 263 optimal weight: 0.0670 chunk 302 optimal weight: 0.7980 chunk 17 optimal weight: 0.6980 chunk 267 optimal weight: 10.0000 chunk 20 optimal weight: 6.9990 overall best weight: 0.4856 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 512 GLN ** B 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 657 GLN B 844 GLN C1366 HIS ** D 544 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 691 GLN ** D 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 726 HIS F 699 GLN ** F 863 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 882 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4253 r_free = 0.4253 target = 0.143433 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3718 r_free = 0.3718 target = 0.108874 restraints weight = 97134.927| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3651 r_free = 0.3651 target = 0.105101 restraints weight = 80974.679| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3659 r_free = 0.3659 target = 0.105562 restraints weight = 72753.503| |-----------------------------------------------------------------------------| r_work (final): 0.3568 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7345 moved from start: 0.4619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 25108 Z= 0.131 Angle : 0.709 11.426 34028 Z= 0.352 Chirality : 0.045 0.274 3836 Planarity : 0.005 0.075 4361 Dihedral : 8.782 81.345 3486 Min Nonbonded Distance : 2.347 Molprobity Statistics. All-atom Clashscore : 11.15 Ramachandran Plot: Outliers : 0.07 % Allowed : 7.25 % Favored : 92.68 % Rotamer: Outliers : 0.07 % Allowed : 2.75 % Favored : 97.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.15), residues: 3019 helix: -0.15 (0.14), residues: 1354 sheet: -0.42 (0.29), residues: 325 loop : -1.44 (0.18), residues: 1340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 865 HIS 0.007 0.001 HIS F 611 PHE 0.044 0.001 PHE B 933 TYR 0.028 0.001 TYR F 858 ARG 0.021 0.001 ARG C 847 Details of bonding type rmsd hydrogen bonds : bond 0.04027 ( 940) hydrogen bonds : angle 5.17770 ( 2694) covalent geometry : bond 0.00283 (25097) covalent geometry : angle 0.70894 (34028) Misc. bond : bond 0.00292 ( 11) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 315 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 313 time to evaluate : 3.050 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 441 MET cc_start: 0.6744 (mtt) cc_final: 0.5965 (mmt) REVERT: A 523 MET cc_start: 0.4867 (tpp) cc_final: 0.3577 (mmt) REVERT: B 808 HIS cc_start: 0.7050 (m90) cc_final: 0.6666 (m-70) REVERT: B 919 PHE cc_start: 0.7479 (t80) cc_final: 0.6979 (t80) REVERT: B 931 LYS cc_start: 0.7105 (mtpp) cc_final: 0.6894 (ptmt) REVERT: C 683 MET cc_start: 0.8036 (ttt) cc_final: 0.7830 (ttt) REVERT: C 686 MET cc_start: 0.7599 (mmm) cc_final: 0.7029 (tpt) REVERT: D 515 LEU cc_start: 0.9080 (tp) cc_final: 0.8855 (tp) REVERT: D 818 GLU cc_start: 0.7479 (pm20) cc_final: 0.7017 (pm20) REVERT: E 680 GLU cc_start: 0.8039 (mp0) cc_final: 0.7525 (mp0) REVERT: E 789 MET cc_start: 0.6685 (tpp) cc_final: 0.6382 (tpp) REVERT: E 820 PHE cc_start: 0.7396 (m-80) cc_final: 0.7146 (m-80) REVERT: F 460 PRO cc_start: 0.3906 (Cg_exo) cc_final: 0.3649 (Cg_endo) REVERT: F 559 MET cc_start: 0.4837 (tpt) cc_final: 0.4491 (tpp) REVERT: F 615 TRP cc_start: 0.3182 (m-10) cc_final: 0.2871 (m-10) REVERT: F 808 HIS cc_start: 0.1822 (m170) cc_final: 0.0557 (m-70) REVERT: F 920 ASN cc_start: 0.7768 (p0) cc_final: 0.7422 (m-40) outliers start: 2 outliers final: 1 residues processed: 315 average time/residue: 0.4015 time to fit residues: 200.4657 Evaluate side-chains 226 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 225 time to evaluate : 2.574 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 112 optimal weight: 0.9980 chunk 57 optimal weight: 2.9990 chunk 129 optimal weight: 0.7980 chunk 206 optimal weight: 9.9990 chunk 55 optimal weight: 1.9990 chunk 110 optimal weight: 0.0000 chunk 6 optimal weight: 9.9990 chunk 98 optimal weight: 2.9990 chunk 173 optimal weight: 0.0030 chunk 281 optimal weight: 8.9990 chunk 168 optimal weight: 0.5980 overall best weight: 0.4794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 512 GLN ** B 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 657 GLN ** D 544 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 691 GLN D 863 HIS F 882 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4259 r_free = 0.4259 target = 0.144140 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3713 r_free = 0.3713 target = 0.109601 restraints weight = 98877.061| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3680 r_free = 0.3680 target = 0.106741 restraints weight = 83727.535| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.107042 restraints weight = 68384.430| |-----------------------------------------------------------------------------| r_work (final): 0.3563 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7366 moved from start: 0.4798 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 25108 Z= 0.124 Angle : 0.679 11.496 34028 Z= 0.336 Chirality : 0.045 0.239 3836 Planarity : 0.005 0.074 4361 Dihedral : 8.399 84.135 3486 Min Nonbonded Distance : 2.301 Molprobity Statistics. All-atom Clashscore : 10.24 Ramachandran Plot: Outliers : 0.10 % Allowed : 7.29 % Favored : 92.61 % Rotamer: Outliers : 0.04 % Allowed : 1.48 % Favored : 98.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % 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: -0.97 (0.16), residues: 3019 helix: -0.04 (0.14), residues: 1355 sheet: -0.30 (0.29), residues: 325 loop : -1.30 (0.18), residues: 1339 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 505 HIS 0.007 0.001 HIS F 611 PHE 0.035 0.001 PHE F 877 TYR 0.018 0.001 TYR D 915 ARG 0.010 0.000 ARG D 851 Details of bonding type rmsd hydrogen bonds : bond 0.03687 ( 940) hydrogen bonds : angle 5.03286 ( 2694) covalent geometry : bond 0.00269 (25097) covalent geometry : angle 0.67945 (34028) Misc. bond : bond 0.00278 ( 11) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 307 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 306 time to evaluate : 2.661 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 441 MET cc_start: 0.6607 (mtt) cc_final: 0.6137 (mmt) REVERT: A 523 MET cc_start: 0.4747 (tpp) cc_final: 0.3613 (mmt) REVERT: A 686 MET cc_start: -0.0026 (tmm) cc_final: -0.2368 (mtt) REVERT: A 831 PHE cc_start: 0.2967 (m-10) cc_final: 0.2729 (m-80) REVERT: B 808 HIS cc_start: 0.7040 (m90) cc_final: 0.6667 (m-70) REVERT: B 919 PHE cc_start: 0.7508 (t80) cc_final: 0.6996 (t80) REVERT: B 931 LYS cc_start: 0.7182 (mtpp) cc_final: 0.6886 (ptmt) REVERT: C 686 MET cc_start: 0.7552 (mmm) cc_final: 0.6924 (tpt) REVERT: D 515 LEU cc_start: 0.9010 (tp) cc_final: 0.8777 (tp) REVERT: E 789 MET cc_start: 0.6606 (tpp) cc_final: 0.6197 (tpt) REVERT: E 820 PHE cc_start: 0.7368 (m-80) cc_final: 0.7117 (m-80) REVERT: F 460 PRO cc_start: 0.3920 (Cg_exo) cc_final: 0.3708 (Cg_endo) REVERT: F 497 LYS cc_start: 0.6808 (mppt) cc_final: 0.6362 (mmmt) REVERT: F 559 MET cc_start: 0.5053 (tpt) cc_final: 0.4747 (tpp) REVERT: F 615 TRP cc_start: 0.2969 (m-10) cc_final: 0.2705 (m-10) REVERT: F 808 HIS cc_start: 0.1864 (m170) cc_final: 0.0659 (m-70) outliers start: 1 outliers final: 0 residues processed: 307 average time/residue: 0.3585 time to fit residues: 174.5143 Evaluate side-chains 220 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 220 time to evaluate : 2.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 159 optimal weight: 6.9990 chunk 282 optimal weight: 20.0000 chunk 68 optimal weight: 8.9990 chunk 158 optimal weight: 2.9990 chunk 208 optimal weight: 3.9990 chunk 201 optimal weight: 0.9990 chunk 91 optimal weight: 5.9990 chunk 3 optimal weight: 0.2980 chunk 28 optimal weight: 10.0000 chunk 92 optimal weight: 6.9990 chunk 273 optimal weight: 5.9990 overall best weight: 2.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 512 GLN B 657 GLN D 544 GLN D 691 GLN E1370 HIS F 882 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4195 r_free = 0.4195 target = 0.139903 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.106792 restraints weight = 98771.936| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.101029 restraints weight = 82804.369| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3590 r_free = 0.3590 target = 0.101055 restraints weight = 75712.897| |-----------------------------------------------------------------------------| r_work (final): 0.3484 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7504 moved from start: 0.5122 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 25108 Z= 0.206 Angle : 0.765 11.788 34028 Z= 0.383 Chirality : 0.047 0.220 3836 Planarity : 0.005 0.073 4361 Dihedral : 8.753 87.843 3486 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 13.49 Ramachandran Plot: Outliers : 0.13 % Allowed : 7.95 % Favored : 91.92 % Rotamer: Outliers : 0.07 % Allowed : 1.86 % Favored : 98.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.26 (0.15), residues: 3019 helix: -0.20 (0.14), residues: 1359 sheet: -0.68 (0.29), residues: 330 loop : -1.47 (0.18), residues: 1330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP B 865 HIS 0.012 0.002 HIS D1366 PHE 0.029 0.002 PHE F 877 TYR 0.030 0.002 TYR B 823 ARG 0.007 0.001 ARG C 613 Details of bonding type rmsd hydrogen bonds : bond 0.04489 ( 940) hydrogen bonds : angle 5.27092 ( 2694) covalent geometry : bond 0.00462 (25097) covalent geometry : angle 0.76455 (34028) Misc. bond : bond 0.00308 ( 11) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 271 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 269 time to evaluate : 3.158 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 523 MET cc_start: 0.4807 (tpp) cc_final: 0.3705 (mmt) REVERT: A 686 MET cc_start: 0.0071 (tmm) cc_final: -0.1907 (ttm) REVERT: B 631 CYS cc_start: 0.6752 (m) cc_final: 0.6512 (m) REVERT: B 931 LYS cc_start: 0.7277 (mtpp) cc_final: 0.6938 (ptmt) REVERT: C 686 MET cc_start: 0.7795 (mmm) cc_final: 0.7141 (tpt) REVERT: D 515 LEU cc_start: 0.9136 (tp) cc_final: 0.8900 (tp) REVERT: E 497 LYS cc_start: 0.8546 (tptm) cc_final: 0.8038 (tptt) REVERT: E 680 GLU cc_start: 0.7922 (mp0) cc_final: 0.7193 (mp0) REVERT: E 683 MET cc_start: 0.9018 (ptp) cc_final: 0.8813 (ptp) REVERT: E 789 MET cc_start: 0.6665 (tpp) cc_final: 0.6238 (tpp) REVERT: F 460 PRO cc_start: 0.3768 (Cg_exo) cc_final: 0.3563 (Cg_endo) REVERT: F 497 LYS cc_start: 0.6723 (mppt) cc_final: 0.6345 (mmmt) REVERT: F 559 MET cc_start: 0.5189 (tpt) cc_final: 0.4059 (ptt) REVERT: F 615 TRP cc_start: 0.3054 (m-10) cc_final: 0.2779 (m-10) REVERT: F 808 HIS cc_start: 0.1598 (m170) cc_final: 0.0540 (m-70) outliers start: 2 outliers final: 1 residues processed: 271 average time/residue: 0.4653 time to fit residues: 206.3468 Evaluate side-chains 209 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 208 time to evaluate : 3.882 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 257 optimal weight: 6.9990 chunk 31 optimal weight: 4.9990 chunk 55 optimal weight: 2.9990 chunk 291 optimal weight: 0.9980 chunk 290 optimal weight: 1.9990 chunk 61 optimal weight: 2.9990 chunk 82 optimal weight: 4.9990 chunk 131 optimal weight: 0.9980 chunk 172 optimal weight: 1.9990 chunk 48 optimal weight: 3.9990 chunk 249 optimal weight: 4.9990 overall best weight: 1.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 512 GLN B1366 HIS ** D 544 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 691 GLN F 882 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4211 r_free = 0.4211 target = 0.141080 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3759 r_free = 0.3759 target = 0.108386 restraints weight = 97065.346| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.104414 restraints weight = 95179.691| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3630 r_free = 0.3630 target = 0.104608 restraints weight = 73004.747| |-----------------------------------------------------------------------------| r_work (final): 0.3561 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7320 moved from start: 0.5339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 25108 Z= 0.154 Angle : 0.716 11.697 34028 Z= 0.356 Chirality : 0.046 0.310 3836 Planarity : 0.005 0.088 4361 Dihedral : 8.474 83.845 3486 Min Nonbonded Distance : 2.334 Molprobity Statistics. All-atom Clashscore : 12.23 Ramachandran Plot: Outliers : 0.07 % Allowed : 7.06 % Favored : 92.88 % Rotamer: Outliers : 0.00 % Allowed : 0.78 % Favored : 99.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.20 (0.15), residues: 3019 helix: -0.18 (0.14), residues: 1362 sheet: -0.52 (0.29), residues: 317 loop : -1.45 (0.18), residues: 1340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP B 865 HIS 0.008 0.001 HIS F 611 PHE 0.032 0.001 PHE F 877 TYR 0.017 0.002 TYR B 823 ARG 0.012 0.001 ARG B 604 Details of bonding type rmsd hydrogen bonds : bond 0.04079 ( 940) hydrogen bonds : angle 5.23312 ( 2694) covalent geometry : bond 0.00346 (25097) covalent geometry : angle 0.71559 (34028) Misc. bond : bond 0.00306 ( 11) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 264 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 264 time to evaluate : 3.001 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 441 MET cc_start: 0.7079 (mtm) cc_final: 0.6844 (mmt) REVERT: A 523 MET cc_start: 0.4996 (tpp) cc_final: 0.3678 (mmt) REVERT: A 686 MET cc_start: 0.0164 (tmm) cc_final: -0.0931 (ttm) REVERT: B 631 CYS cc_start: 0.5949 (m) cc_final: 0.5743 (m) REVERT: C 686 MET cc_start: 0.7745 (mmm) cc_final: 0.7152 (tpt) REVERT: D 515 LEU cc_start: 0.9188 (tp) cc_final: 0.8968 (tp) REVERT: E 497 LYS cc_start: 0.8474 (tptm) cc_final: 0.7945 (tptt) REVERT: E 680 GLU cc_start: 0.7942 (mp0) cc_final: 0.7200 (mp0) REVERT: E 789 MET cc_start: 0.7141 (tpp) cc_final: 0.6735 (tpp) REVERT: E 820 PHE cc_start: 0.7520 (m-80) cc_final: 0.7195 (m-80) REVERT: F 497 LYS cc_start: 0.7047 (mppt) cc_final: 0.6654 (mmtp) REVERT: F 615 TRP cc_start: 0.3742 (m-10) cc_final: 0.3408 (m-10) REVERT: F 808 HIS cc_start: 0.1524 (m170) cc_final: 0.0442 (m-70) outliers start: 0 outliers final: 0 residues processed: 264 average time/residue: 0.3569 time to fit residues: 151.4400 Evaluate side-chains 201 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 201 time to evaluate : 2.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 86 optimal weight: 2.9990 chunk 300 optimal weight: 7.9990 chunk 107 optimal weight: 0.4980 chunk 149 optimal weight: 6.9990 chunk 141 optimal weight: 7.9990 chunk 193 optimal weight: 1.9990 chunk 229 optimal weight: 0.9990 chunk 139 optimal weight: 6.9990 chunk 105 optimal weight: 0.8980 chunk 10 optimal weight: 6.9990 chunk 52 optimal weight: 8.9990 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B1366 HIS ** D 544 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 691 GLN E1370 HIS F 882 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4212 r_free = 0.4212 target = 0.141306 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3701 r_free = 0.3701 target = 0.106600 restraints weight = 97670.533| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3605 r_free = 0.3605 target = 0.104076 restraints weight = 82162.551| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3622 r_free = 0.3622 target = 0.104528 restraints weight = 74198.626| |-----------------------------------------------------------------------------| r_work (final): 0.3544 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7357 moved from start: 0.5511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 25108 Z= 0.145 Angle : 0.706 11.570 34028 Z= 0.351 Chirality : 0.046 0.303 3836 Planarity : 0.005 0.089 4361 Dihedral : 8.289 82.987 3486 Min Nonbonded Distance : 2.331 Molprobity Statistics. All-atom Clashscore : 11.92 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.68 % Favored : 92.28 % Rotamer: Outliers : 0.00 % Allowed : 0.45 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.16), residues: 3019 helix: -0.13 (0.14), residues: 1367 sheet: -0.59 (0.29), residues: 328 loop : -1.43 (0.18), residues: 1324 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP B 865 HIS 0.008 0.001 HIS F 611 PHE 0.028 0.001 PHE F 877 TYR 0.014 0.001 TYR B 823 ARG 0.005 0.000 ARG A 794 Details of bonding type rmsd hydrogen bonds : bond 0.03968 ( 940) hydrogen bonds : angle 5.18888 ( 2694) covalent geometry : bond 0.00326 (25097) covalent geometry : angle 0.70628 (34028) Misc. bond : bond 0.00276 ( 11) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6038 Ramachandran restraints generated. 3019 Oldfield, 0 Emsley, 3019 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 265 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 265 time to evaluate : 2.566 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 523 MET cc_start: 0.5129 (tpp) cc_final: 0.3881 (mmt) REVERT: A 686 MET cc_start: 0.0155 (tmm) cc_final: -0.1067 (ttm) REVERT: A 794 ARG cc_start: 0.6479 (ttp-170) cc_final: 0.6006 (ttp80) REVERT: B 919 PHE cc_start: 0.7680 (t80) cc_final: 0.7232 (t80) REVERT: C 686 MET cc_start: 0.7685 (mmm) cc_final: 0.7094 (tpt) REVERT: D 515 LEU cc_start: 0.9186 (tp) cc_final: 0.8969 (tp) REVERT: E 497 LYS cc_start: 0.8275 (tptm) cc_final: 0.7979 (tppt) REVERT: E 540 ARG cc_start: 0.8094 (tmm160) cc_final: 0.7397 (mmm160) REVERT: E 680 GLU cc_start: 0.7898 (mp0) cc_final: 0.7186 (mp0) REVERT: E 789 MET cc_start: 0.7171 (tpp) cc_final: 0.6731 (tpp) REVERT: E 820 PHE cc_start: 0.7491 (m-80) cc_final: 0.7126 (m-80) REVERT: F 497 LYS cc_start: 0.7005 (mppt) cc_final: 0.6611 (mmtp) REVERT: F 529 PHE cc_start: 0.3853 (t80) cc_final: 0.3241 (t80) REVERT: F 615 TRP cc_start: 0.3671 (m-10) cc_final: 0.3390 (m-10) REVERT: F 808 HIS cc_start: 0.1754 (m170) cc_final: 0.0607 (m-70) outliers start: 0 outliers final: 0 residues processed: 265 average time/residue: 0.3374 time to fit residues: 145.1216 Evaluate side-chains 204 residues out of total 2695 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 204 time to evaluate : 2.583 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 303 random chunks: chunk 42 optimal weight: 0.9990 chunk 194 optimal weight: 6.9990 chunk 2 optimal weight: 0.9990 chunk 288 optimal weight: 6.9990 chunk 102 optimal weight: 6.9990 chunk 171 optimal weight: 2.9990 chunk 132 optimal weight: 0.8980 chunk 236 optimal weight: 0.6980 chunk 15 optimal weight: 0.8980 chunk 64 optimal weight: 2.9990 chunk 68 optimal weight: 5.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 512 GLN ** D 544 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 691 GLN F 882 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4229 r_free = 0.4229 target = 0.142560 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.109214 restraints weight = 96710.782| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3642 r_free = 0.3642 target = 0.106087 restraints weight = 90074.714| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3655 r_free = 0.3655 target = 0.106387 restraints weight = 77379.733| |-----------------------------------------------------------------------------| r_work (final): 0.3583 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7287 moved from start: 0.5667 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 25108 Z= 0.127 Angle : 0.697 12.713 34028 Z= 0.343 Chirality : 0.045 0.314 3836 Planarity : 0.005 0.084 4361 Dihedral : 8.028 83.529 3486 Min Nonbonded Distance : 2.342 Molprobity Statistics. All-atom Clashscore : 10.30 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.82 % Favored : 93.14 % Rotamer: Outliers : 0.00 % Allowed : 0.41 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.03 % Cis-general : 0.35 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.06 (0.16), residues: 3019 helix: -0.12 (0.14), residues: 1372 sheet: -0.41 (0.29), residues: 326 loop : -1.33 (0.18), residues: 1321 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 865 HIS 0.008 0.001 HIS F 611 PHE 0.033 0.001 PHE F 877 TYR 0.021 0.001 TYR E1356 ARG 0.004 0.000 ARG C 613 Details of bonding type rmsd hydrogen bonds : bond 0.03658 ( 940) hydrogen bonds : angle 5.05340 ( 2694) covalent geometry : bond 0.00284 (25097) covalent geometry : angle 0.69710 (34028) Misc. bond : bond 0.00272 ( 11) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8294.27 seconds wall clock time: 149 minutes 45.21 seconds (8985.21 seconds total)