Starting phenix.real_space_refine on Thu Jun 19 01:26:08 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8gwk_34314/06_2025/8gwk_34314.cif Found real_map, /net/cci-nas-00/data/ceres_data/8gwk_34314/06_2025/8gwk_34314.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.72 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8gwk_34314/06_2025/8gwk_34314.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8gwk_34314/06_2025/8gwk_34314.map" model { file = "/net/cci-nas-00/data/ceres_data/8gwk_34314/06_2025/8gwk_34314.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8gwk_34314/06_2025/8gwk_34314.cif" } resolution = 2.72 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= -0.001 sd= 0.079 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: 7 Type Number sf(0) Gaussians Zn 8 6.06 5 P 55 5.49 5 Mg 1 5.21 5 S 158 5.16 5 C 13731 2.51 5 N 3695 2.21 5 O 4301 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 26 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: 21949 Number of models: 1 Model: "" Number of chains: 15 Chain: "A" Number of atoms: 7496 Number of conformers: 1 Conformer: "" Number of residues, atoms: 931, 7496 Classifications: {'peptide': 931} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 900} Chain: "B" Number of atoms: 1400 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1400 Classifications: {'peptide': 187} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 6, 'TRANS': 180} Unresolved non-hydrogen bonds: 54 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 47 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 31 Chain: "C" Number of atoms: 586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 586 Classifications: {'peptide': 76} Link IDs: {'TRANS': 75} Chain: "D" Number of atoms: 1418 Number of conformers: 1 Conformer: "" Number of residues, atoms: 186, 1418 Classifications: {'peptide': 186} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 6, 'TRANS': 179} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 34 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 2, 'ASN:plan1': 1, 'GLN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 Chain: "I" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 545 Classifications: {'RNA': 25} Modifications used: {'rna3p_pur': 17, 'rna3p_pyr': 8} Link IDs: {'rna3p': 24} Chain: "J" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 26, 545 Classifications: {'RNA': 26} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 9, 'rna3p_pyr': 16} Link IDs: {'rna2p': 1, 'rna3p': 24} Chain: "E" Number of atoms: 4512 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 585, 4504 Classifications: {'peptide': 585} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 30, 'TRANS': 554} Chain breaks: 2 Unresolved non-hydrogen bonds: 58 Unresolved non-hydrogen angles: 67 Unresolved non-hydrogen dihedrals: 49 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 5, 'ASN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 35 Conformer: "B" Number of residues, atoms: 585, 4504 Classifications: {'peptide': 585} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 30, 'TRANS': 554} Chain breaks: 2 Unresolved non-hydrogen bonds: 58 Unresolved non-hydrogen angles: 67 Unresolved non-hydrogen dihedrals: 49 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 5, 'ASN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 35 bond proxies already assigned to first conformer: 4597 Chain: "F" Number of atoms: 4508 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 585, 4500 Classifications: {'peptide': 585} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 30, 'TRANS': 554} Chain breaks: 2 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 71 Unresolved non-hydrogen dihedrals: 53 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 5, 'ASN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 35 Conformer: "B" Number of residues, atoms: 585, 4500 Classifications: {'peptide': 585} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 30, 'TRANS': 554} Chain breaks: 2 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 71 Unresolved non-hydrogen dihedrals: 53 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 5, 'ASN:plan1': 1, 'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 35 bond proxies already assigned to first conformer: 4593 Chain: "G" Number of atoms: 868 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 868 Classifications: {'peptide': 113} Link IDs: {'PTRANS': 6, 'TRANS': 106} Chain: "A" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 35 Unusual residues: {' MG': 1, ' ZN': 2, 'GNP': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "E" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "F" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "G" Number of atoms: 24 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 24 Unusual residues: {'F86': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Chain: "A" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Classifications: {'water': 5} Link IDs: {None: 4} Chain: "G" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 2465 SG CYS A 301 72.233 54.465 124.579 1.00 67.84 S ATOM 2506 SG CYS A 306 72.212 56.341 127.800 1.00 79.19 S ATOM 2538 SG CYS A 310 73.640 52.762 127.678 1.00 79.47 S ATOM 3946 SG CYS A 487 75.098 68.759 108.774 1.00 70.80 S ATOM 5199 SG CYS A 645 74.118 70.775 111.852 1.00 72.59 S ATOM 5205 SG CYS A 646 73.084 67.093 111.555 1.00 76.98 S ATOM 12094 SG CYS E 16 104.516 64.617 53.364 1.00201.51 S ATOM 12109 SG CYS E 19 103.073 61.259 51.898 1.00201.84 S ATOM 12012 SG CYS E 5 113.475 64.593 53.812 1.00183.79 S ATOM 12033 SG CYS E 8 115.513 67.633 52.301 1.00199.76 S ATOM 12171 SG CYS E 26 114.438 67.766 55.438 1.00183.21 S ATOM 12188 SG CYS E 29 111.635 67.563 52.339 1.00162.89 S ATOM 12353 SG CYS E 50 90.841 72.158 63.523 1.00165.72 S ATOM 12383 SG CYS E 55 87.567 72.726 62.216 1.00168.43 S ATOM 12516 SG CYS E 72 90.540 75.199 61.502 1.00181.45 S ATOM 16606 SG CYS F 16 60.303 72.214 66.094 1.00170.84 S ATOM 16621 SG CYS F 19 57.233 69.823 66.266 1.00166.87 S ATOM 16524 SG CYS F 5 68.110 68.667 60.431 1.00169.03 S ATOM 16545 SG CYS F 8 68.167 70.451 57.134 1.00171.27 S ATOM 16683 SG CYS F 26 68.988 72.225 59.823 1.00182.64 S ATOM 16700 SG CYS F 29 65.266 71.602 59.587 1.00187.51 S ATOM 16865 SG CYS F 50 62.087 84.817 78.963 1.00183.62 S ATOM 16895 SG CYS F 55 58.996 85.619 81.015 1.00184.58 S ATOM 17028 SG CYS F 72 61.078 88.297 79.038 1.00189.62 S Residues with excluded nonbonded symmetry interactions: 2 residue: pdb=" N AMET E 474 " occ=0.22 ... (14 atoms not shown) pdb=" CE BMET E 474 " occ=0.78 residue: pdb=" N AMET F 474 " occ=0.80 ... (14 atoms not shown) pdb=" CE BMET F 474 " occ=0.20 Time building chain proxies: 19.14, per 1000 atoms: 0.87 Number of scatterers: 21949 At special positions: 0 Unit cell: (153.6, 136.32, 190.08, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 8 29.99 S 158 16.00 P 55 15.00 Mg 1 11.99 O 4301 8.00 N 3695 7.00 C 13731 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=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 6.20 Conformation dependent library (CDL) restraints added in 4.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1001 " pdb="ZN ZN A1001 " - pdb=" ND1 HIS A 295 " pdb="ZN ZN A1001 " - pdb=" SG CYS A 301 " pdb="ZN ZN A1001 " - pdb=" SG CYS A 306 " pdb="ZN ZN A1001 " - pdb=" SG CYS A 310 " pdb=" ZN A1002 " pdb="ZN ZN A1002 " - pdb=" ND1 HIS A 642 " pdb="ZN ZN A1002 " - pdb=" SG CYS A 645 " pdb="ZN ZN A1002 " - pdb=" SG CYS A 487 " pdb="ZN ZN A1002 " - pdb=" SG CYS A 646 " pdb=" ZN E 701 " pdb="ZN ZN E 701 " - pdb=" ND1 HIS E 39 " pdb="ZN ZN E 701 " - pdb=" NE2 HIS E 33 " pdb="ZN ZN E 701 " - pdb=" SG CYS E 19 " pdb="ZN ZN E 701 " - pdb=" SG CYS E 16 " pdb=" ZN E 702 " pdb="ZN ZN E 702 " - pdb=" SG CYS E 8 " pdb="ZN ZN E 702 " - pdb=" SG CYS E 5 " pdb="ZN ZN E 702 " - pdb=" SG CYS E 26 " pdb="ZN ZN E 702 " - pdb=" SG CYS E 29 " pdb=" ZN E 703 " pdb="ZN ZN E 703 " - pdb=" ND1 HIS E 75 " pdb="ZN ZN E 703 " - pdb=" SG CYS E 50 " pdb="ZN ZN E 703 " - pdb=" SG CYS E 72 " pdb="ZN ZN E 703 " - pdb=" SG CYS E 55 " pdb=" ZN F 701 " pdb="ZN ZN F 701 " - pdb=" NE2 HIS F 33 " pdb="ZN ZN F 701 " - pdb=" ND1 HIS F 39 " pdb="ZN ZN F 701 " - pdb=" SG CYS F 19 " pdb="ZN ZN F 701 " - pdb=" SG CYS F 16 " pdb=" ZN F 702 " pdb="ZN ZN F 702 " - pdb=" SG CYS F 26 " pdb="ZN ZN F 702 " - pdb=" SG CYS F 8 " pdb="ZN ZN F 702 " - pdb=" SG CYS F 5 " pdb="ZN ZN F 702 " - pdb=" SG CYS F 29 " pdb=" ZN F 703 " pdb="ZN ZN F 703 " - pdb=" ND1 HIS F 75 " pdb="ZN ZN F 703 " - pdb=" SG CYS F 50 " pdb="ZN ZN F 703 " - pdb=" SG CYS F 72 " pdb="ZN ZN F 703 " - pdb=" SG CYS F 55 " Number of angles added : 27 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5084 Finding SS restraints... Secondary structure from input PDB file: 100 helices and 31 sheets defined 41.1% alpha, 13.5% beta 17 base pairs and 34 stacking pairs defined. Time for finding SS restraints: 8.65 Creating SS restraints... Processing helix chain 'A' and resid 4 through 13 removed outlier: 3.766A pdb=" N CYS A 12 " --> pdb=" O LEU A 8 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLY A 13 " --> pdb=" O ASN A 9 " (cutoff:3.500A) Processing helix chain 'A' and resid 61 through 63 No H-bonds generated for 'chain 'A' and resid 61 through 63' Processing helix chain 'A' and resid 77 through 91 Processing helix chain 'A' and resid 123 through 133 removed outlier: 3.778A pdb=" N LEU A 127 " --> pdb=" O THR A 123 " (cutoff:3.500A) Processing helix chain 'A' and resid 139 through 149 Processing helix chain 'A' and resid 153 through 159 removed outlier: 3.675A pdb=" N PHE A 157 " --> pdb=" O ASP A 154 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS A 159 " --> pdb=" O TYR A 156 " (cutoff:3.500A) Processing helix chain 'A' and resid 170 through 176 Processing helix chain 'A' and resid 178 through 200 removed outlier: 3.519A pdb=" N VAL A 182 " --> pdb=" O LEU A 178 " (cutoff:3.500A) Processing helix chain 'A' and resid 234 through 242 removed outlier: 3.564A pdb=" N TYR A 238 " --> pdb=" O VAL A 234 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N SER A 239 " --> pdb=" O ASP A 235 " (cutoff:3.500A) Processing helix chain 'A' and resid 243 through 248 removed outlier: 3.803A pdb=" N LEU A 247 " --> pdb=" O PRO A 243 " (cutoff:3.500A) Processing helix chain 'A' and resid 249 through 256 removed outlier: 3.723A pdb=" N THR A 252 " --> pdb=" O ARG A 249 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ALA A 253 " --> pdb=" O ALA A 250 " (cutoff:3.500A) Processing helix chain 'A' and resid 275 through 287 Processing helix chain 'A' and resid 297 through 301 removed outlier: 3.552A pdb=" N CYS A 301 " --> pdb=" O CYS A 298 " (cutoff:3.500A) Processing helix chain 'A' and resid 303 through 318 removed outlier: 3.693A pdb=" N PHE A 313 " --> pdb=" O HIS A 309 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU A 316 " --> pdb=" O ASN A 312 " (cutoff:3.500A) Processing helix chain 'A' and resid 367 through 377 Processing helix chain 'A' and resid 378 through 383 Processing helix chain 'A' and resid 416 through 425 Processing helix chain 'A' and resid 447 through 454 removed outlier: 3.585A pdb=" N SER A 451 " --> pdb=" O ASN A 447 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 459 removed outlier: 3.535A pdb=" N TYR A 458 " --> pdb=" O TYR A 455 " (cutoff:3.500A) Processing helix chain 'A' and resid 465 through 479 removed outlier: 3.880A pdb=" N PHE A 471 " --> pdb=" O ARG A 467 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N GLU A 474 " --> pdb=" O LEU A 470 " (cutoff:3.500A) Processing helix chain 'A' and resid 505 through 509 removed outlier: 3.504A pdb=" N LYS A 508 " --> pdb=" O PRO A 505 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TRP A 509 " --> pdb=" O PHE A 506 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 505 through 509' Processing helix chain 'A' and resid 511 through 519 removed outlier: 3.761A pdb=" N TYR A 515 " --> pdb=" O LYS A 511 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET A 519 " --> pdb=" O TYR A 515 " (cutoff:3.500A) Processing helix chain 'A' and resid 520 through 531 removed outlier: 3.584A pdb=" N ASP A 525 " --> pdb=" O TYR A 521 " (cutoff:3.500A) Processing helix chain 'A' and resid 561 through 580 removed outlier: 4.228A pdb=" N THR A 567 " --> pdb=" O CYS A 563 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLN A 570 " --> pdb=" O MET A 566 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N LYS A 574 " --> pdb=" O GLN A 570 " (cutoff:3.500A) removed outlier: 5.989A pdb=" N LEU A 575 " --> pdb=" O PHE A 571 " (cutoff:3.500A) Processing helix chain 'A' and resid 596 through 607 Processing helix chain 'A' and resid 621 through 626 removed outlier: 3.620A pdb=" N MET A 626 " --> pdb=" O CYS A 622 " (cutoff:3.500A) Processing helix chain 'A' and resid 627 through 640 removed outlier: 3.532A pdb=" N ARG A 631 " --> pdb=" O PRO A 627 " (cutoff:3.500A) Processing helix chain 'A' and resid 647 through 663 removed outlier: 3.581A pdb=" N ARG A 651 " --> pdb=" O SER A 647 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N PHE A 652 " --> pdb=" O LEU A 648 " (cutoff:3.500A) Processing helix chain 'A' and resid 686 through 709 removed outlier: 3.632A pdb=" N SER A 692 " --> pdb=" O ALA A 688 " (cutoff:3.500A) Processing helix chain 'A' and resid 717 through 732 removed outlier: 3.650A pdb=" N ARG A 721 " --> pdb=" O ASP A 717 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASN A 722 " --> pdb=" O LYS A 718 " (cutoff:3.500A) Processing helix chain 'A' and resid 738 through 752 Processing helix chain 'A' and resid 768 through 773 Processing helix chain 'A' and resid 778 through 791 removed outlier: 3.862A pdb=" N PHE A 782 " --> pdb=" O SER A 778 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASN A 791 " --> pdb=" O TYR A 787 " (cutoff:3.500A) Processing helix chain 'A' and resid 833 through 842 removed outlier: 3.666A pdb=" N ILE A 837 " --> pdb=" O ASP A 833 " (cutoff:3.500A) Processing helix chain 'A' and resid 846 through 855 removed outlier: 5.022A pdb=" N GLY A 852 " --> pdb=" O LYS A 849 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N THR A 853 " --> pdb=" O THR A 850 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU A 854 " --> pdb=" O ASP A 851 " (cutoff:3.500A) Processing helix chain 'A' and resid 856 through 866 Processing helix chain 'A' and resid 867 through 872 removed outlier: 3.524A pdb=" N LYS A 871 " --> pdb=" O PRO A 868 " (cutoff:3.500A) Processing helix chain 'A' and resid 874 through 897 removed outlier: 3.939A pdb=" N ALA A 878 " --> pdb=" O ASN A 874 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ASP A 879 " --> pdb=" O GLN A 875 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N VAL A 880 " --> pdb=" O GLU A 876 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N PHE A 881 " --> pdb=" O TYR A 877 " (cutoff:3.500A) Processing helix chain 'A' and resid 911 through 917 removed outlier: 3.768A pdb=" N ARG A 914 " --> pdb=" O ASN A 911 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TYR A 915 " --> pdb=" O THR A 912 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TRP A 916 " --> pdb=" O SER A 913 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU A 917 " --> pdb=" O ARG A 914 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 911 through 917' Processing helix chain 'A' and resid 918 through 923 Processing helix chain 'A' and resid 924 through 926 No H-bonds generated for 'chain 'A' and resid 924 through 926' Processing helix chain 'B' and resid 9 through 29 removed outlier: 4.385A pdb=" N ALA B 13 " --> pdb=" O LEU B 9 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA B 14 " --> pdb=" O PRO B 10 " (cutoff:3.500A) Processing helix chain 'B' and resid 31 through 41 removed outlier: 3.709A pdb=" N LEU B 35 " --> pdb=" O SER B 31 " (cutoff:3.500A) Processing helix chain 'B' and resid 47 through 52 Processing helix chain 'B' and resid 58 through 95 removed outlier: 3.539A pdb=" N ARG B 80 " --> pdb=" O SER B 76 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 96 through 98 No H-bonds generated for 'chain 'B' and resid 96 through 98' Processing helix chain 'B' and resid 100 through 109 removed outlier: 3.966A pdb=" N ASN B 104 " --> pdb=" O ASN B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 119 through 125 Processing helix chain 'B' and resid 134 through 142 removed outlier: 3.564A pdb=" N ASN B 140 " --> pdb=" O ASN B 136 " (cutoff:3.500A) Processing helix chain 'B' and resid 176 through 180 Processing helix chain 'C' and resid 3 through 20 Processing helix chain 'C' and resid 21 through 24 removed outlier: 3.800A pdb=" N SER C 24 " --> pdb=" O ARG C 21 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 21 through 24' Processing helix chain 'C' and resid 25 through 40 Processing helix chain 'C' and resid 46 through 62 removed outlier: 3.940A pdb=" N GLU C 50 " --> pdb=" O THR C 46 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N VAL C 58 " --> pdb=" O SER C 54 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N LEU C 59 " --> pdb=" O LEU C 55 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N MET C 62 " --> pdb=" O VAL C 58 " (cutoff:3.500A) Processing helix chain 'C' and resid 67 through 75 removed outlier: 3.685A pdb=" N LEU C 71 " --> pdb=" O ASP C 67 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N MET C 75 " --> pdb=" O LEU C 71 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 29 removed outlier: 4.284A pdb=" N ALA D 14 " --> pdb=" O PRO D 10 " (cutoff:3.500A) Processing helix chain 'D' and resid 35 through 44 removed outlier: 3.767A pdb=" N LYS D 39 " --> pdb=" O LEU D 35 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N VAL D 44 " --> pdb=" O LYS D 40 " (cutoff:3.500A) Processing helix chain 'D' and resid 54 through 80 removed outlier: 3.758A pdb=" N LYS D 61 " --> pdb=" O ARG D 57 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ARG D 80 " --> pdb=" O SER D 76 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 99 removed outlier: 5.496A pdb=" N GLN D 88 " --> pdb=" O THR D 84 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ASP D 99 " --> pdb=" O LEU D 95 " (cutoff:3.500A) Processing helix chain 'D' and resid 100 through 113 Processing helix chain 'D' and resid 134 through 142 removed outlier: 3.634A pdb=" N ASN D 140 " --> pdb=" O ASN D 136 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N THR D 141 " --> pdb=" O THR D 137 " (cutoff:3.500A) Processing helix chain 'D' and resid 168 through 172 Processing helix chain 'D' and resid 176 through 180 removed outlier: 3.675A pdb=" N LEU D 180 " --> pdb=" O SER D 177 " (cutoff:3.500A) Processing helix chain 'E' and resid 26 through 36 Processing helix chain 'E' and resid 103 through 112 Processing helix chain 'E' and resid 116 through 124 removed outlier: 4.034A pdb=" N TYR E 120 " --> pdb=" O ASN E 116 " (cutoff:3.500A) Processing helix chain 'E' and resid 127 through 148 removed outlier: 3.878A pdb=" N SER E 148 " --> pdb=" O THR E 144 " (cutoff:3.500A) Processing helix chain 'E' and resid 259 through 261 No H-bonds generated for 'chain 'E' and resid 259 through 261' Processing helix chain 'E' and resid 262 through 275 removed outlier: 4.112A pdb=" N ALA E 267 " --> pdb=" O SER E 263 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ASN E 268 " --> pdb=" O SER E 264 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LYS E 271 " --> pdb=" O ALA E 267 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLN E 275 " --> pdb=" O LYS E 271 " (cutoff:3.500A) Processing helix chain 'E' and resid 287 through 299 removed outlier: 4.952A pdb=" N ALA E 296 " --> pdb=" O ALA E 292 " (cutoff:3.500A) Processing helix chain 'E' and resid 310 through 320 removed outlier: 3.787A pdb=" N VAL E 314 " --> pdb=" O SER E 310 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA E 316 " --> pdb=" O ALA E 312 " (cutoff:3.500A) Processing helix chain 'E' and resid 320 through 325 Processing helix chain 'E' and resid 326 through 330 removed outlier: 3.892A pdb=" N LYS E 329 " --> pdb=" O PRO E 326 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N CYS E 330 " --> pdb=" O ILE E 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 326 through 330' Processing helix chain 'E' and resid 380 through 391 removed outlier: 4.471A pdb=" N VAL E 387 " --> pdb=" O ASP E 383 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ASN E 388 " --> pdb=" O LEU E 384 " (cutoff:3.500A) Processing helix chain 'E' and resid 418 through 422 removed outlier: 3.666A pdb=" N PHE E 422 " --> pdb=" O PRO E 419 " (cutoff:3.500A) Processing helix chain 'E' and resid 423 through 432 removed outlier: 4.235A pdb=" N ARG E 427 " --> pdb=" O ASN E 423 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N MET E 429 " --> pdb=" O VAL E 425 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LYS E 430 " --> pdb=" O CYS E 426 " (cutoff:3.500A) Processing helix chain 'E' and resid 447 through 456 removed outlier: 3.592A pdb=" N SER E 453 " --> pdb=" O VAL E 449 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ALA E 454 " --> pdb=" O ASP E 450 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU E 455 " --> pdb=" O THR E 451 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL E 456 " --> pdb=" O VAL E 452 " (cutoff:3.500A) Processing helix chain 'E' and resid 489 through 501 removed outlier: 3.651A pdb=" N ILE E 493 " --> pdb=" O ASN E 489 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N VAL E 495 " --> pdb=" O PRO E 491 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N VAL E 496 " --> pdb=" O GLN E 492 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG E 497 " --> pdb=" O ILE E 493 " (cutoff:3.500A) Processing helix chain 'E' and resid 502 through 507 removed outlier: 6.487A pdb=" N ALA E 505 " --> pdb=" O ARG E 502 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ARG E 507 " --> pdb=" O PRO E 504 " (cutoff:3.500A) Processing helix chain 'E' and resid 515 through 527 removed outlier: 4.056A pdb=" N ASN E 519 " --> pdb=" O TYR E 515 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ALA E 520 " --> pdb=" O ASN E 516 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LYS E 524 " --> pdb=" O ALA E 520 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE E 525 " --> pdb=" O VAL E 521 " (cutoff:3.500A) Processing helix chain 'E' and resid 532 through 536 Processing helix chain 'E' and resid 561 through 566 removed outlier: 3.610A pdb=" N ILE E 565 " --> pdb=" O PHE E 561 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR E 566 " --> pdb=" O ASN E 562 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 561 through 566' Processing helix chain 'F' and resid 26 through 37 Processing helix chain 'F' and resid 72 through 76 removed outlier: 4.013A pdb=" N LYS F 76 " --> pdb=" O LYS F 73 " (cutoff:3.500A) Processing helix chain 'F' and resid 103 through 112 Processing helix chain 'F' and resid 116 through 124 removed outlier: 4.041A pdb=" N TYR F 120 " --> pdb=" O ASN F 116 " (cutoff:3.500A) Processing helix chain 'F' and resid 127 through 148 removed outlier: 4.012A pdb=" N SER F 148 " --> pdb=" O THR F 144 " (cutoff:3.500A) Processing helix chain 'F' and resid 259 through 261 No H-bonds generated for 'chain 'F' and resid 259 through 261' Processing helix chain 'F' and resid 262 through 275 removed outlier: 4.217A pdb=" N ALA F 267 " --> pdb=" O SER F 263 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASN F 268 " --> pdb=" O SER F 264 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLN F 270 " --> pdb=" O VAL F 266 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N LYS F 271 " --> pdb=" O ALA F 267 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL F 272 " --> pdb=" O ASN F 268 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLY F 273 " --> pdb=" O TYR F 269 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN F 275 " --> pdb=" O LYS F 271 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 299 removed outlier: 4.779A pdb=" N ALA F 296 " --> pdb=" O ALA F 292 " (cutoff:3.500A) Processing helix chain 'F' and resid 310 through 320 removed outlier: 4.042A pdb=" N VAL F 314 " --> pdb=" O SER F 310 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA F 316 " --> pdb=" O ALA F 312 " (cutoff:3.500A) Processing helix chain 'F' and resid 320 through 325 removed outlier: 3.510A pdb=" N TYR F 324 " --> pdb=" O LYS F 320 " (cutoff:3.500A) Processing helix chain 'F' and resid 326 through 328 No H-bonds generated for 'chain 'F' and resid 326 through 328' Processing helix chain 'F' and resid 375 through 379 Processing helix chain 'F' and resid 380 through 391 removed outlier: 4.654A pdb=" N VAL F 387 " --> pdb=" O ASP F 383 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ASN F 388 " --> pdb=" O LEU F 384 " (cutoff:3.500A) Processing helix chain 'F' and resid 423 through 429 removed outlier: 3.688A pdb=" N ARG F 427 " --> pdb=" O ASN F 423 " (cutoff:3.500A) Processing helix chain 'F' and resid 447 through 456 removed outlier: 3.590A pdb=" N SER F 453 " --> pdb=" O VAL F 449 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N ALA F 454 " --> pdb=" O ASP F 450 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU F 455 " --> pdb=" O THR F 451 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N VAL F 456 " --> pdb=" O VAL F 452 " (cutoff:3.500A) Processing helix chain 'F' and resid 489 through 501 removed outlier: 4.043A pdb=" N VAL F 495 " --> pdb=" O PRO F 491 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N VAL F 496 " --> pdb=" O GLN F 492 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG F 497 " --> pdb=" O ILE F 493 " (cutoff:3.500A) Processing helix chain 'F' and resid 515 through 526 removed outlier: 4.182A pdb=" N ASN F 519 " --> pdb=" O TYR F 515 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ALA F 520 " --> pdb=" O ASN F 516 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LYS F 524 " --> pdb=" O ALA F 520 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE F 525 " --> pdb=" O VAL F 521 " (cutoff:3.500A) Processing helix chain 'G' and resid 95 through 110 Processing sheet with id=AA1, first strand: chain 'A' and resid 19 through 21 removed outlier: 5.507A pdb=" N SER A 68 " --> pdb=" O GLU A 58 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N VAL A 71 " --> pdb=" O GLN A 117 " (cutoff:3.500A) removed outlier: 5.756A pdb=" N GLN A 117 " --> pdb=" O VAL A 71 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 31 through 38 Processing sheet with id=AA3, first strand: chain 'A' and resid 223 through 224 removed outlier: 6.625A pdb=" N ILE A 201 " --> pdb=" O VAL A 231 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N VAL A 233 " --> pdb=" O ILE A 201 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N GLY A 203 " --> pdb=" O VAL A 233 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 352 through 355 removed outlier: 3.552A pdb=" N GLY A 352 " --> pdb=" O PHE A 348 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N LEU A 329 " --> pdb=" O THR A 344 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N TYR A 346 " --> pdb=" O GLY A 327 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY A 327 " --> pdb=" O TYR A 346 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 334 through 335 Processing sheet with id=AA6, first strand: chain 'A' and resid 556 through 559 removed outlier: 6.770A pdb=" N THR A 540 " --> pdb=" O MET A 668 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER A 672 " --> pdb=" O CYS A 669 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N LEU A 673 " --> pdb=" O VAL A 398 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N VAL A 398 " --> pdb=" O LEU A 388 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU A 388 " --> pdb=" O VAL A 398 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N ILE B 185 " --> pdb=" O VAL B 159 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N VAL B 159 " --> pdb=" O ILE B 185 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N THR B 187 " --> pdb=" O GLN B 157 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 556 through 559 removed outlier: 6.770A pdb=" N THR A 540 " --> pdb=" O MET A 668 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER A 672 " --> pdb=" O CYS A 669 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N LEU A 673 " --> pdb=" O VAL A 398 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N VAL A 398 " --> pdb=" O LEU A 388 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU A 388 " --> pdb=" O VAL A 398 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N ILE B 185 " --> pdb=" O VAL B 159 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N VAL B 159 " --> pdb=" O ILE B 185 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N THR B 187 " --> pdb=" O GLN B 157 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N VAL B 159 " --> pdb=" O VAL B 167 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 414 through 415 Processing sheet with id=AA9, first strand: chain 'A' and resid 753 through 758 Processing sheet with id=AB1, first strand: chain 'A' and resid 816 through 822 removed outlier: 3.559A pdb=" N ASP A 825 " --> pdb=" O GLN A 822 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 115 through 116 removed outlier: 3.716A pdb=" N VAL D 115 " --> pdb=" O VAL D 131 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N ILE D 185 " --> pdb=" O VAL D 159 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N VAL D 159 " --> pdb=" O ILE D 185 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N THR D 187 " --> pdb=" O GLN D 157 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 115 through 116 removed outlier: 3.716A pdb=" N VAL D 115 " --> pdb=" O VAL D 131 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N ILE D 185 " --> pdb=" O VAL D 159 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N VAL D 159 " --> pdb=" O ILE D 185 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N THR D 187 " --> pdb=" O GLN D 157 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N VAL D 159 " --> pdb=" O VAL D 167 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 3 through 4 removed outlier: 3.512A pdb=" N GLY E 3 " --> pdb=" O THR E 12 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 24 through 25 removed outlier: 3.539A pdb=" N LEU E 25 " --> pdb=" O LEU E 14 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LEU E 14 " --> pdb=" O LEU E 25 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 70 through 71 Processing sheet with id=AB7, first strand: chain 'E' and resid 84 through 85 removed outlier: 3.595A pdb=" N ALA E 85 " --> pdb=" O GLN E 88 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 156 through 157 removed outlier: 3.983A pdb=" N GLU E 156 " --> pdb=" O HIS E 164 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'E' and resid 192 through 196 removed outlier: 5.716A pdb=" N GLN E 194 " --> pdb=" O ARG E 186 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N ARG E 186 " --> pdb=" O GLN E 194 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLY E 196 " --> pdb=" O GLY E 184 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N TYR E 185 " --> pdb=" O TYR E 224 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N TYR E 224 " --> pdb=" O TYR E 185 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 200 through 201 Processing sheet with id=AC2, first strand: chain 'E' and resid 277 through 278 removed outlier: 3.616A pdb=" N SER E 278 " --> pdb=" O TYR E 396 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N TYR E 398 " --> pdb=" O SER E 278 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL E 371 " --> pdb=" O HIS E 395 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 511 through 512 removed outlier: 3.803A pdb=" N THR E 547 " --> pdb=" O ILE E 512 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N VAL E 544 " --> pdb=" O LEU E 573 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N ILE E 575 " --> pdb=" O VAL E 544 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N PHE E 546 " --> pdb=" O ILE E 575 " (cutoff:3.500A) removed outlier: 7.886A pdb=" N PHE E 472 " --> pdb=" O CYS E 574 " (cutoff:3.500A) removed outlier: 8.002A pdb=" N MET E 576 " --> pdb=" O PHE E 472 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N AMET E 474 " --> pdb=" O MET E 576 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F' and resid 15 through 16 Processing sheet with id=AC5, first strand: chain 'F' and resid 70 through 71 Processing sheet with id=AC6, first strand: chain 'F' and resid 84 through 85 removed outlier: 3.688A pdb=" N ALA F 85 " --> pdb=" O GLN F 88 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'F' and resid 153 through 159 removed outlier: 5.939A pdb=" N ARG F 155 " --> pdb=" O SER F 166 " (cutoff:3.500A) removed outlier: 7.528A pdb=" N SER F 166 " --> pdb=" O ARG F 155 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N VAL F 157 " --> pdb=" O HIS F 164 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N HIS F 164 " --> pdb=" O VAL F 157 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'F' and resid 192 through 196 removed outlier: 5.652A pdb=" N GLN F 194 " --> pdb=" O ARG F 186 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N ARG F 186 " --> pdb=" O GLN F 194 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLY F 196 " --> pdb=" O GLY F 184 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N TYR F 185 " --> pdb=" O TYR F 224 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N TYR F 224 " --> pdb=" O TYR F 185 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 199 through 201 removed outlier: 3.704A pdb=" N THR F 199 " --> pdb=" O ARG F 212 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL F 210 " --> pdb=" O GLU F 201 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'F' and resid 330 through 332 removed outlier: 6.169A pdb=" N SER F 331 " --> pdb=" O PHE F 357 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N VAL F 305 " --> pdb=" O VAL F 372 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL F 371 " --> pdb=" O HIS F 395 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'F' and resid 470 through 475 removed outlier: 6.547A pdb=" N GLN F 470 " --> pdb=" O ILE F 572 " (cutoff:3.500A) removed outlier: 7.276A pdb=" N CYS F 574 " --> pdb=" O GLN F 470 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N PHE F 472 " --> pdb=" O CYS F 574 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N MET F 576 " --> pdb=" O PHE F 472 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N AMET F 474 " --> pdb=" O MET F 576 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N PHE F 546 " --> pdb=" O ILE F 575 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR F 547 " --> pdb=" O ILE F 512 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'G' and resid 40 through 41 removed outlier: 6.570A pdb=" N ASP G 26 " --> pdb=" O ALA G 16 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N ALA G 16 " --> pdb=" O ASP G 26 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N CYS G 14 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA G 30 " --> pdb=" O MET G 12 " (cutoff:3.500A) removed outlier: 12.565A pdb=" N SER G 13 " --> pdb=" O PRO G 57 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA G 15 " --> pdb=" O ARG G 55 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N PHE G 56 " --> pdb=" O ILE G 65 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'G' and resid 43 through 46 removed outlier: 3.514A pdb=" N SER G 46 " --> pdb=" O TYR G 87 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N THR G 77 " --> pdb=" O LYS G 84 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS G 86 " --> pdb=" O PHE G 75 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N PHE G 75 " --> pdb=" O LYS G 86 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N LEU G 88 " --> pdb=" O CYS G 73 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N CYS G 73 " --> pdb=" O LEU G 88 " (cutoff:3.500A) 773 hydrogen bonds defined for protein. 2145 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 45 hydrogen bonds 90 hydrogen bond angles 0 basepair planarities 17 basepair parallelities 34 stacking parallelities Total time for adding SS restraints: 9.17 Time building geometry restraints manager: 7.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.94 - 1.12: 2 1.12 - 1.29: 3466 1.29 - 1.47: 9210 1.47 - 1.65: 9609 1.65 - 1.82: 229 Bond restraints: 22516 Sorted by residual: bond pdb=" N PRO F 300 " pdb=" CD PRO F 300 " ideal model delta sigma weight residual 1.473 0.939 0.534 1.40e-02 5.10e+03 1.45e+03 bond pdb=" N PRO F 434 " pdb=" CD PRO F 434 " ideal model delta sigma weight residual 1.473 1.816 -0.343 1.40e-02 5.10e+03 6.00e+02 bond pdb=" C1 F86 G 201 " pdb=" C2 F86 G 201 " ideal model delta sigma weight residual 1.544 1.309 0.235 1.00e-02 1.00e+04 5.51e+02 bond pdb=" C8 F86 G 201 " pdb=" N3 F86 G 201 " ideal model delta sigma weight residual 1.138 1.438 -0.300 1.30e-02 5.92e+03 5.33e+02 bond pdb=" C11 F86 G 201 " pdb=" N5 F86 G 201 " ideal model delta sigma weight residual 1.337 1.484 -0.147 1.00e-02 1.00e+04 2.16e+02 ... (remaining 22511 not shown) Histogram of bond angle deviations from ideal: 0.00 - 14.76: 30846 14.76 - 29.52: 11 29.52 - 44.28: 1 44.28 - 59.03: 0 59.03 - 73.79: 2 Bond angle restraints: 30860 Sorted by residual: angle pdb=" C1 F86 G 201 " pdb=" C8 F86 G 201 " pdb=" N3 F86 G 201 " ideal model delta sigma weight residual 177.87 110.37 67.50 1.00e+00 1.00e+00 4.56e+03 angle pdb=" CB PRO F 434 " pdb=" CG PRO F 434 " pdb=" CD PRO F 434 " ideal model delta sigma weight residual 106.10 179.89 -73.79 3.20e+00 9.77e-02 5.32e+02 angle pdb=" N PRO F 434 " pdb=" CD PRO F 434 " pdb=" CG PRO F 434 " ideal model delta sigma weight residual 103.20 70.86 32.34 1.50e+00 4.44e-01 4.65e+02 angle pdb=" CA PRO F 434 " pdb=" N PRO F 434 " pdb=" CD PRO F 434 " ideal model delta sigma weight residual 112.00 89.40 22.60 1.40e+00 5.10e-01 2.60e+02 angle pdb=" CA PRO F 434 " pdb=" CB PRO F 434 " pdb=" CG PRO F 434 " ideal model delta sigma weight residual 104.50 75.41 29.09 1.90e+00 2.77e-01 2.34e+02 ... (remaining 30855 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.88: 12104 24.88 - 49.75: 1182 49.75 - 74.63: 255 74.63 - 99.50: 22 99.50 - 124.38: 2 Dihedral angle restraints: 13565 sinusoidal: 5685 harmonic: 7880 Sorted by residual: dihedral pdb=" C SER D 41 " pdb=" N SER D 41 " pdb=" CA SER D 41 " pdb=" CB SER D 41 " ideal model delta harmonic sigma weight residual -122.60 -152.76 30.16 0 2.50e+00 1.60e-01 1.46e+02 dihedral pdb=" CA TRP B 182 " pdb=" C TRP B 182 " pdb=" N PRO B 183 " pdb=" CA PRO B 183 " ideal model delta harmonic sigma weight residual 180.00 126.67 53.33 0 5.00e+00 4.00e-02 1.14e+02 dihedral pdb=" N SER D 41 " pdb=" C SER D 41 " pdb=" CA SER D 41 " pdb=" CB SER D 41 " ideal model delta harmonic sigma weight residual 122.80 145.74 -22.94 0 2.50e+00 1.60e-01 8.42e+01 ... (remaining 13562 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.245: 3567 0.245 - 0.489: 3 0.489 - 0.734: 2 0.734 - 0.979: 2 0.979 - 1.223: 1 Chirality restraints: 3575 Sorted by residual: chirality pdb=" CA SER D 41 " pdb=" N SER D 41 " pdb=" C SER D 41 " pdb=" CB SER D 41 " both_signs ideal model delta sigma weight residual False 2.51 1.29 1.22 2.00e-01 2.50e+01 3.74e+01 chirality pdb=" CA LEU D 38 " pdb=" N LEU D 38 " pdb=" C LEU D 38 " pdb=" CB LEU D 38 " both_signs ideal model delta sigma weight residual False 2.51 1.63 0.88 2.00e-01 2.50e+01 1.93e+01 chirality pdb=" CA PHE B 49 " pdb=" N PHE B 49 " pdb=" C PHE B 49 " pdb=" CB PHE B 49 " both_signs ideal model delta sigma weight residual False 2.51 1.76 0.75 2.00e-01 2.50e+01 1.39e+01 ... (remaining 3572 not shown) Planarity restraints: 3743 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY F 433 " 0.172 5.00e-02 4.00e+02 2.14e-01 7.29e+01 pdb=" N PRO F 434 " -0.365 5.00e-02 4.00e+02 pdb=" CA PRO F 434 " 0.116 5.00e-02 4.00e+02 pdb=" CD PRO F 434 " 0.078 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LYS D 37 " -0.038 2.00e-02 2.50e+03 7.40e-02 5.48e+01 pdb=" C LYS D 37 " 0.128 2.00e-02 2.50e+03 pdb=" O LYS D 37 " -0.046 2.00e-02 2.50e+03 pdb=" N LEU D 38 " -0.044 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP E 167 " -0.075 2.00e-02 2.50e+03 4.17e-02 4.34e+01 pdb=" CG TRP E 167 " 0.103 2.00e-02 2.50e+03 pdb=" CD1 TRP E 167 " -0.016 2.00e-02 2.50e+03 pdb=" CD2 TRP E 167 " 0.013 2.00e-02 2.50e+03 pdb=" NE1 TRP E 167 " -0.004 2.00e-02 2.50e+03 pdb=" CE2 TRP E 167 " -0.007 2.00e-02 2.50e+03 pdb=" CE3 TRP E 167 " 0.018 2.00e-02 2.50e+03 pdb=" CZ2 TRP E 167 " -0.015 2.00e-02 2.50e+03 pdb=" CZ3 TRP E 167 " -0.002 2.00e-02 2.50e+03 pdb=" CH2 TRP E 167 " -0.015 2.00e-02 2.50e+03 ... (remaining 3740 not shown) Histogram of nonbonded interaction distances: 1.58 - 2.24: 20 2.24 - 2.91: 9165 2.91 - 3.57: 30220 3.57 - 4.24: 52045 4.24 - 4.90: 84849 Nonbonded interactions: 176299 Sorted by model distance: nonbonded pdb=" OD1 ASP A 218 " pdb=" O3G GNP A1003 " model vdw 1.578 3.040 nonbonded pdb=" N GLU E 447 " pdb=" OE1 GLU E 447 " model vdw 1.994 3.120 nonbonded pdb=" O THR F 115 " pdb=" OG1 THR F 413 " model vdw 2.039 3.040 nonbonded pdb=" N TYR F 476 " pdb=" O MET F 576 " model vdw 2.106 3.120 nonbonded pdb=" O GLU E 447 " pdb=" OG1 THR E 451 " model vdw 2.107 3.040 ... (remaining 176294 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 'B' and ((resid 6 through 8 and (name N or name CA or name C or name O or \ name CB )) or resid 9 through 22 or (resid 23 through 28 and (name N or name CA \ or name C or name O or name CB )) or resid 29 through 191)) selection = (chain 'D' and (resid 6 through 21 or (resid 22 through 28 and (name N or name C \ A or name C or name O or name CB )) or resid 29 through 31 or (resid 32 and (nam \ e N or name CA or name C or name O or name CB )) or resid 33 through 34 or (resi \ d 35 through 37 and (name N or name CA or name C or name O or name CB )) or resi \ d 38 or (resid 39 through 40 and (name N or name CA or name C or name O or name \ CB )) or resid 41 through 191)) } ncs_group { reference = (chain 'E' and (resid 2 through 93 or (resid 94 and (name N or name CA or name C \ or name O or name CB )) or resid 95 through 473 or resid 475 through 593 or res \ id 701 through 703)) selection = (chain 'F' and (resid 2 through 473 or resid 475 through 593 or resid 701 throug \ h 703)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.20 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 240.620 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: 0.950 Check model and map are aligned: 0.180 Set scattering table: 0.220 Process input model: 71.990 Find NCS groups from input model: 0.700 Set up NCS constraints: 0.130 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:14.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 329.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6984 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 : 0.010 0.882 22550 Z= 0.773 Angle : 1.195 73.793 30887 Z= 0.718 Chirality : 0.059 1.223 3575 Planarity : 0.007 0.214 3743 Dihedral : 19.628 124.377 8481 Min Nonbonded Distance : 1.578 Molprobity Statistics. All-atom Clashscore : 19.11 Ramachandran Plot: Outliers : 0.23 % Allowed : 9.47 % Favored : 90.31 % Rotamer: Outliers : 6.32 % Allowed : 31.36 % Favored : 62.32 % Cbeta Deviations : 0.39 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.97 (0.15), residues: 2647 helix: -1.10 (0.16), residues: 916 sheet: -1.71 (0.31), residues: 222 loop : -2.68 (0.14), residues: 1509 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.103 0.003 TRP E 167 HIS 0.015 0.002 HIS E 311 PHE 0.032 0.002 PHE A 504 TYR 0.036 0.002 TYR E 382 ARG 0.013 0.001 ARG E 567 Details of bonding type rmsd hydrogen bonds : bond 0.22891 ( 785) hydrogen bonds : angle 7.39837 ( 2235) metal coordination : bond 0.02058 ( 32) metal coordination : angle 8.15298 ( 27) covalent geometry : bond 0.00858 (22516) covalent geometry : angle 1.17091 (30860) Misc. bond : bond 0.62371 ( 2) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 353 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 141 poor density : 212 time to evaluate : 2.413 Fit side-chains revert: symmetry clash REVERT: A 32 TYR cc_start: 0.8558 (t80) cc_final: 0.8306 (t80) REVERT: A 41 LYS cc_start: 0.7847 (mtmm) cc_final: 0.7570 (mtmt) REVERT: A 197 ARG cc_start: 0.7970 (ttp-170) cc_final: 0.7624 (ttp80) REVERT: A 267 LYS cc_start: 0.8552 (tmtt) cc_final: 0.8097 (mmmt) REVERT: A 270 LEU cc_start: 0.8499 (tp) cc_final: 0.8230 (tp) REVERT: A 380 MET cc_start: 0.8664 (mtp) cc_final: 0.8378 (mtm) REVERT: A 553 ARG cc_start: 0.7976 (ptt180) cc_final: 0.7195 (ptm-80) REVERT: A 718 LYS cc_start: 0.8336 (mptt) cc_final: 0.7920 (mmtt) REVERT: A 734 ASN cc_start: 0.8112 (t0) cc_final: 0.7901 (t160) REVERT: A 894 GLU cc_start: 0.7736 (tt0) cc_final: 0.7237 (mt-10) REVERT: B 72 LYS cc_start: 0.7718 (mttm) cc_final: 0.7319 (mtpt) REVERT: B 96 ARG cc_start: 0.7385 (ptp-110) cc_final: 0.7163 (ptp90) REVERT: B 97 LYS cc_start: 0.8121 (mtpt) cc_final: 0.7692 (mtmt) REVERT: C 21 ARG cc_start: 0.8005 (mmp80) cc_final: 0.7753 (mmt180) REVERT: D 48 GLU cc_start: 0.7652 (tp30) cc_final: 0.7249 (mm-30) REVERT: D 69 GLN cc_start: 0.7326 (tt0) cc_final: 0.6784 (tm-30) REVERT: D 143 ASP cc_start: 0.7144 (t70) cc_final: 0.6936 (t0) REVERT: D 174 MET cc_start: 0.5876 (mtt) cc_final: 0.4950 (tmm) REVERT: E 9 ASN cc_start: 0.4572 (t0) cc_final: 0.3799 (p0) REVERT: E 185 TYR cc_start: 0.5132 (m-80) cc_final: 0.4706 (m-80) REVERT: E 299 TYR cc_start: 0.1929 (m-80) cc_final: 0.1410 (m-10) REVERT: E 378 MET cc_start: 0.2454 (mtp) cc_final: 0.2245 (mtm) REVERT: E 477 LYS cc_start: 0.1886 (mtpp) cc_final: 0.1478 (tppt) REVERT: F 396 TYR cc_start: 0.3308 (m-10) cc_final: 0.2984 (m-80) REVERT: G 86 LYS cc_start: 0.4654 (mmtp) cc_final: 0.4387 (mmtp) outliers start: 141 outliers final: 109 residues processed: 348 average time/residue: 1.1378 time to fit residues: 463.5585 Evaluate side-chains 298 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 189 time to evaluate : 2.974 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 27 SER Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 75 HIS Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 208 ASP Chi-restraints excluded: chain A residue 236 SER Chi-restraints excluded: chain A residue 255 SER Chi-restraints excluded: chain A residue 318 SER Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 361 LEU Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 499 ASP Chi-restraints excluded: chain A residue 551 LYS Chi-restraints excluded: chain A residue 577 LYS Chi-restraints excluded: chain A residue 647 SER Chi-restraints excluded: chain A residue 758 LEU Chi-restraints excluded: chain A residue 759 SER Chi-restraints excluded: chain A residue 835 SER Chi-restraints excluded: chain A residue 870 THR Chi-restraints excluded: chain A residue 896 THR Chi-restraints excluded: chain A residue 931 LEU Chi-restraints excluded: chain B residue 51 ARG Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 100 ASN Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 148 THR Chi-restraints excluded: chain B residue 182 TRP Chi-restraints excluded: chain C residue 27 LYS Chi-restraints excluded: chain C residue 66 VAL Chi-restraints excluded: chain D residue 33 VAL Chi-restraints excluded: chain D residue 56 GLN Chi-restraints excluded: chain D residue 76 SER Chi-restraints excluded: chain D residue 84 THR Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 145 THR Chi-restraints excluded: chain D residue 148 THR Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 11 GLN Chi-restraints excluded: chain E residue 12 THR Chi-restraints excluded: chain E residue 13 SER Chi-restraints excluded: chain E residue 29 CYS Chi-restraints excluded: chain E residue 38 SER Chi-restraints excluded: chain E residue 50 CYS Chi-restraints excluded: chain E residue 58 THR Chi-restraints excluded: chain E residue 63 LEU Chi-restraints excluded: chain E residue 65 LEU Chi-restraints excluded: chain E residue 89 VAL Chi-restraints excluded: chain E residue 119 ASP Chi-restraints excluded: chain E residue 141 THR Chi-restraints excluded: chain E residue 159 SER Chi-restraints excluded: chain E residue 169 VAL Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 325 LEU Chi-restraints excluded: chain E residue 330 CYS Chi-restraints excluded: chain E residue 356 VAL Chi-restraints excluded: chain E residue 367 THR Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 534 ASP Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 548 GLN Chi-restraints excluded: chain E residue 550 THR Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain E residue 589 SER Chi-restraints excluded: chain F residue 12 THR Chi-restraints excluded: chain F residue 22 ARG Chi-restraints excluded: chain F residue 25 LEU Chi-restraints excluded: chain F residue 38 SER Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 69 SER Chi-restraints excluded: chain F residue 137 THR Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 142 GLU Chi-restraints excluded: chain F residue 169 VAL Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 221 VAL Chi-restraints excluded: chain F residue 227 LEU Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 236 SER Chi-restraints excluded: chain F residue 247 VAL Chi-restraints excluded: chain F residue 250 THR Chi-restraints excluded: chain F residue 259 SER Chi-restraints excluded: chain F residue 272 VAL Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 307 THR Chi-restraints excluded: chain F residue 309 CYS Chi-restraints excluded: chain F residue 310 SER Chi-restraints excluded: chain F residue 327 ILE Chi-restraints excluded: chain F residue 358 CYS Chi-restraints excluded: chain F residue 425 VAL Chi-restraints excluded: chain F residue 428 LEU Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 449 VAL Chi-restraints excluded: chain F residue 513 SER Chi-restraints excluded: chain F residue 557 ASN Chi-restraints excluded: chain F residue 566 THR Chi-restraints excluded: chain G residue 23 CYS Chi-restraints excluded: chain G residue 24 THR Chi-restraints excluded: chain G residue 77 THR Chi-restraints excluded: chain G residue 88 LEU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 112 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 267 random chunks: chunk 225 optimal weight: 10.0000 chunk 202 optimal weight: 0.9980 chunk 112 optimal weight: 1.9990 chunk 69 optimal weight: 3.9990 chunk 136 optimal weight: 9.9990 chunk 108 optimal weight: 1.9990 chunk 209 optimal weight: 5.9990 chunk 80 optimal weight: 1.9990 chunk 127 optimal weight: 0.3980 chunk 155 optimal weight: 9.9990 chunk 242 optimal weight: 20.0000 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 138 ASN A 790 ASN B 73 GLN D 73 GLN D 157 GLN ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 275 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 354 GLN E 381 ASN E 404 GLN E 459 ASN E 519 ASN E 586 GLN ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 354 GLN F 381 ASN F 388 ASN F 516 ASN F 519 ASN G 49 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4677 r_free = 0.4677 target = 0.221240 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.4096 r_free = 0.4096 target = 0.151929 restraints weight = 55808.015| |-----------------------------------------------------------------------------| r_work (start): 0.3962 rms_B_bonded: 3.40 r_work: 0.3551 rms_B_bonded: 2.96 restraints_weight: 0.5000 r_work: 0.3462 rms_B_bonded: 4.70 restraints_weight: 0.2500 r_work (final): 0.3462 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3214 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3214 r_free = 0.3214 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3214 r_free = 0.3214 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.05 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.3214 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8170 moved from start: 0.1391 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 22550 Z= 0.170 Angle : 0.741 14.029 30887 Z= 0.376 Chirality : 0.046 0.243 3575 Planarity : 0.006 0.079 3743 Dihedral : 13.674 120.783 3891 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 11.09 Ramachandran Plot: Outliers : 0.15 % Allowed : 6.85 % Favored : 93.00 % Rotamer: Outliers : 6.67 % Allowed : 28.55 % Favored : 64.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % 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: -2.53 (0.15), residues: 2647 helix: -0.65 (0.17), residues: 959 sheet: -1.71 (0.31), residues: 237 loop : -2.48 (0.15), residues: 1451 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP D 182 HIS 0.007 0.001 HIS C 36 PHE 0.031 0.002 PHE A 504 TYR 0.017 0.002 TYR E 398 ARG 0.007 0.000 ARG F 443 Details of bonding type rmsd hydrogen bonds : bond 0.06570 ( 785) hydrogen bonds : angle 5.21116 ( 2235) metal coordination : bond 0.02209 ( 32) metal coordination : angle 5.33251 ( 27) covalent geometry : bond 0.00385 (22516) covalent geometry : angle 0.72387 (30860) Misc. bond : bond 0.00514 ( 2) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 348 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 149 poor density : 199 time to evaluate : 3.632 Fit side-chains REVERT: A 136 GLU cc_start: 0.8997 (OUTLIER) cc_final: 0.7934 (pm20) REVERT: A 267 LYS cc_start: 0.8813 (tmtt) cc_final: 0.8484 (mmmt) REVERT: A 553 ARG cc_start: 0.8378 (ptt180) cc_final: 0.7792 (ptm-80) REVERT: A 668 MET cc_start: 0.9340 (OUTLIER) cc_final: 0.8993 (ttm) REVERT: A 894 GLU cc_start: 0.8190 (tt0) cc_final: 0.7891 (tt0) REVERT: A 898 HIS cc_start: 0.7665 (OUTLIER) cc_final: 0.7035 (t-90) REVERT: B 72 LYS cc_start: 0.8395 (mttm) cc_final: 0.8069 (mtpt) REVERT: B 75 ARG cc_start: 0.8160 (OUTLIER) cc_final: 0.7479 (mtm180) REVERT: B 82 LYS cc_start: 0.8503 (OUTLIER) cc_final: 0.8215 (mmmt) REVERT: B 96 ARG cc_start: 0.7580 (ptp-110) cc_final: 0.7331 (ptp90) REVERT: B 97 LYS cc_start: 0.8278 (mtpt) cc_final: 0.7801 (mtmt) REVERT: B 189 LEU cc_start: 0.9221 (OUTLIER) cc_final: 0.8991 (mt) REVERT: C 21 ARG cc_start: 0.8426 (mmp80) cc_final: 0.8150 (mmt180) REVERT: D 48 GLU cc_start: 0.7875 (tp30) cc_final: 0.7651 (mm-30) REVERT: D 174 MET cc_start: 0.5967 (mtt) cc_final: 0.4997 (tmm) REVERT: D 176 ASN cc_start: 0.7058 (m-40) cc_final: 0.6671 (t0) REVERT: E 9 ASN cc_start: 0.4919 (t0) cc_final: 0.4568 (p0) REVERT: E 131 LYS cc_start: 0.4481 (mmtp) cc_final: 0.4236 (pttt) REVERT: E 274 MET cc_start: 0.1160 (ppp) cc_final: 0.0791 (mtt) REVERT: E 373 PHE cc_start: 0.5399 (OUTLIER) cc_final: 0.4809 (t80) REVERT: E 405 LEU cc_start: 0.5846 (mp) cc_final: 0.5257 (pt) REVERT: E 436 MET cc_start: 0.2496 (mmm) cc_final: 0.1714 (mmm) REVERT: F 65 LEU cc_start: 0.5859 (OUTLIER) cc_final: 0.5609 (tp) REVERT: F 280 LEU cc_start: 0.4578 (OUTLIER) cc_final: 0.4001 (tp) REVERT: F 309 CYS cc_start: 0.3543 (OUTLIER) cc_final: 0.2328 (t) REVERT: F 347 LYS cc_start: 0.0644 (OUTLIER) cc_final: 0.0031 (ptpt) REVERT: F 397 VAL cc_start: 0.5308 (t) cc_final: 0.4888 (t) REVERT: F 399 ILE cc_start: 0.5183 (mp) cc_final: 0.4664 (mm) REVERT: F 414 LYS cc_start: 0.3886 (mmpt) cc_final: 0.2970 (ttpt) REVERT: G 79 THR cc_start: 0.2630 (OUTLIER) cc_final: 0.2403 (m) REVERT: G 81 LYS cc_start: 0.2198 (OUTLIER) cc_final: 0.1661 (ptpt) outliers start: 149 outliers final: 67 residues processed: 324 average time/residue: 1.5701 time to fit residues: 595.7091 Evaluate side-chains 258 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 178 time to evaluate : 4.304 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 75 HIS Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 208 ASP Chi-restraints excluded: chain A residue 235 ASP Chi-restraints excluded: chain A residue 257 VAL Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 361 LEU Chi-restraints excluded: chain A residue 363 SER Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 499 ASP Chi-restraints excluded: chain A residue 615 MET Chi-restraints excluded: chain A residue 668 MET Chi-restraints excluded: chain A residue 731 LEU Chi-restraints excluded: chain A residue 758 LEU Chi-restraints excluded: chain A residue 870 THR Chi-restraints excluded: chain A residue 896 THR Chi-restraints excluded: chain A residue 898 HIS Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 100 ASN Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 182 TRP Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 27 LYS Chi-restraints excluded: chain C residue 66 VAL Chi-restraints excluded: chain D residue 65 GLN Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain E residue 11 GLN Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 50 CYS Chi-restraints excluded: chain E residue 65 LEU Chi-restraints excluded: chain E residue 69 SER Chi-restraints excluded: chain E residue 76 LYS Chi-restraints excluded: chain E residue 89 VAL Chi-restraints excluded: chain E residue 119 ASP Chi-restraints excluded: chain E residue 185 TYR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 330 CYS Chi-restraints excluded: chain E residue 373 PHE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 548 GLN Chi-restraints excluded: chain E residue 550 THR Chi-restraints excluded: chain F residue 12 THR Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 142 GLU Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 236 SER Chi-restraints excluded: chain F residue 259 SER Chi-restraints excluded: chain F residue 261 GLU Chi-restraints excluded: chain F residue 272 VAL Chi-restraints excluded: chain F residue 274 MET Chi-restraints excluded: chain F residue 280 LEU Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 307 THR Chi-restraints excluded: chain F residue 309 CYS Chi-restraints excluded: chain F residue 310 SER Chi-restraints excluded: chain F residue 327 ILE Chi-restraints excluded: chain F residue 347 LYS Chi-restraints excluded: chain F residue 387 VAL Chi-restraints excluded: chain F residue 424 SER Chi-restraints excluded: chain F residue 425 VAL Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 449 VAL Chi-restraints excluded: chain G residue 23 CYS Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 77 THR Chi-restraints excluded: chain G residue 79 THR Chi-restraints excluded: chain G residue 81 LYS Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 112 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 267 random chunks: chunk 224 optimal weight: 3.9990 chunk 0 optimal weight: 8.9990 chunk 241 optimal weight: 0.9980 chunk 177 optimal weight: 10.0000 chunk 15 optimal weight: 4.9990 chunk 45 optimal weight: 1.9990 chunk 104 optimal weight: 0.9980 chunk 14 optimal weight: 0.8980 chunk 196 optimal weight: 4.9990 chunk 133 optimal weight: 0.9990 chunk 216 optimal weight: 30.0000 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 88 ASN A 734 ASN A 790 ASN D 56 GLN ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 548 GLN ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 275 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4686 r_free = 0.4686 target = 0.222139 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.146134 restraints weight = 55991.022| |-----------------------------------------------------------------------------| r_work (start): 0.3829 rms_B_bonded: 3.79 r_work: 0.3541 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3442 rms_B_bonded: 4.17 restraints_weight: 0.2500 r_work (final): 0.3442 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3239 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3239 r_free = 0.3239 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.05 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3239 r_free = 0.3239 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.06 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.3239 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8130 moved from start: 0.1934 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 22550 Z= 0.145 Angle : 0.658 12.456 30887 Z= 0.334 Chirality : 0.044 0.220 3575 Planarity : 0.005 0.079 3743 Dihedral : 12.763 119.011 3808 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 10.00 Ramachandran Plot: Outliers : 0.15 % Allowed : 6.51 % Favored : 93.34 % Rotamer: Outliers : 5.66 % Allowed : 29.30 % Favored : 65.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.22 (0.16), residues: 2647 helix: -0.31 (0.17), residues: 955 sheet: -1.57 (0.31), residues: 244 loop : -2.35 (0.15), residues: 1448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP D 182 HIS 0.007 0.001 HIS C 36 PHE 0.030 0.002 PHE A 504 TYR 0.015 0.002 TYR A 80 ARG 0.006 0.000 ARG F 443 Details of bonding type rmsd hydrogen bonds : bond 0.05832 ( 785) hydrogen bonds : angle 4.74621 ( 2235) metal coordination : bond 0.01793 ( 32) metal coordination : angle 4.66100 ( 27) covalent geometry : bond 0.00325 (22516) covalent geometry : angle 0.64335 (30860) Misc. bond : bond 0.00239 ( 2) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 324 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 126 poor density : 198 time to evaluate : 2.157 Fit side-chains revert: symmetry clash REVERT: A 136 GLU cc_start: 0.8919 (OUTLIER) cc_final: 0.7776 (pm20) REVERT: A 267 LYS cc_start: 0.8794 (tmtt) cc_final: 0.8449 (mmmt) REVERT: A 553 ARG cc_start: 0.8330 (ptt180) cc_final: 0.7689 (ptm160) REVERT: A 790 ASN cc_start: 0.9043 (OUTLIER) cc_final: 0.8715 (m-40) REVERT: A 885 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8655 (mp) REVERT: A 894 GLU cc_start: 0.8091 (tt0) cc_final: 0.7774 (tt0) REVERT: B 72 LYS cc_start: 0.8341 (mttm) cc_final: 0.7998 (mtpt) REVERT: B 75 ARG cc_start: 0.8011 (OUTLIER) cc_final: 0.7365 (mtm180) REVERT: B 82 LYS cc_start: 0.8411 (OUTLIER) cc_final: 0.8122 (mmmt) REVERT: B 96 ARG cc_start: 0.7278 (ptp-110) cc_final: 0.6937 (mtm-85) REVERT: B 97 LYS cc_start: 0.8183 (mtpt) cc_final: 0.7682 (mtmt) REVERT: B 189 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8984 (mt) REVERT: C 21 ARG cc_start: 0.8385 (mmp80) cc_final: 0.8105 (mmt180) REVERT: D 174 MET cc_start: 0.6065 (mtt) cc_final: 0.5026 (tmm) REVERT: E 274 MET cc_start: 0.1482 (ppp) cc_final: 0.0993 (mtt) REVERT: E 373 PHE cc_start: 0.5535 (OUTLIER) cc_final: 0.4947 (t80) REVERT: E 405 LEU cc_start: 0.5613 (mp) cc_final: 0.5364 (pt) REVERT: E 436 MET cc_start: 0.2188 (mmm) cc_final: 0.1910 (mmm) REVERT: F 142 GLU cc_start: 0.5406 (OUTLIER) cc_final: 0.5088 (tm-30) REVERT: F 399 ILE cc_start: 0.5398 (mp) cc_final: 0.4827 (mm) REVERT: F 428 LEU cc_start: 0.3099 (tp) cc_final: 0.2391 (mm) REVERT: F 460 LYS cc_start: 0.0517 (tmtt) cc_final: 0.0021 (ptmm) REVERT: G 32 TYR cc_start: 0.6021 (OUTLIER) cc_final: 0.5162 (p90) REVERT: G 79 THR cc_start: 0.3062 (OUTLIER) cc_final: 0.2737 (m) REVERT: G 81 LYS cc_start: 0.2231 (OUTLIER) cc_final: 0.1890 (ptpt) outliers start: 126 outliers final: 56 residues processed: 298 average time/residue: 1.2543 time to fit residues: 429.1072 Evaluate side-chains 255 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 188 time to evaluate : 2.219 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 75 HIS Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 235 ASP Chi-restraints excluded: chain A residue 259 THR Chi-restraints excluded: chain A residue 361 LEU Chi-restraints excluded: chain A residue 363 SER Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 499 ASP Chi-restraints excluded: chain A residue 649 SER Chi-restraints excluded: chain A residue 731 LEU Chi-restraints excluded: chain A residue 758 LEU Chi-restraints excluded: chain A residue 790 ASN Chi-restraints excluded: chain A residue 798 LYS Chi-restraints excluded: chain A residue 885 LEU Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 100 ASN Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 182 TRP Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain C residue 23 GLU Chi-restraints excluded: chain C residue 66 VAL Chi-restraints excluded: chain D residue 65 GLN Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain E residue 11 GLN Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 50 CYS Chi-restraints excluded: chain E residue 76 LYS Chi-restraints excluded: chain E residue 89 VAL Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 149 TYR Chi-restraints excluded: chain E residue 185 TYR Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 325 LEU Chi-restraints excluded: chain E residue 330 CYS Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 PHE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain F residue 142 GLU Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 239 THR Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 327 ILE Chi-restraints excluded: chain F residue 342 CYS Chi-restraints excluded: chain F residue 366 THR Chi-restraints excluded: chain F residue 374 ASP Chi-restraints excluded: chain F residue 425 VAL Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain G residue 23 CYS Chi-restraints excluded: chain G residue 27 ASN Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 77 THR Chi-restraints excluded: chain G residue 79 THR Chi-restraints excluded: chain G residue 81 LYS Chi-restraints excluded: chain G residue 95 ASN Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 112 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 267 random chunks: chunk 89 optimal weight: 2.9990 chunk 66 optimal weight: 0.4980 chunk 130 optimal weight: 4.9990 chunk 100 optimal weight: 0.9980 chunk 249 optimal weight: 8.9990 chunk 103 optimal weight: 0.4980 chunk 55 optimal weight: 2.9990 chunk 143 optimal weight: 0.1980 chunk 48 optimal weight: 3.9990 chunk 86 optimal weight: 0.5980 chunk 241 optimal weight: 30.0000 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 79 ASN A 168 ASN A 790 ASN D 56 GLN ** E 39 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 548 GLN ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 516 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4550 r_free = 0.4550 target = 0.214863 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.4026 r_free = 0.4026 target = 0.159243 restraints weight = 48490.188| |-----------------------------------------------------------------------------| r_work (start): 0.3946 rms_B_bonded: 3.40 r_work: 0.3099 rms_B_bonded: 4.01 restraints_weight: 0.5000 r_work (final): 0.3099 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3090 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3090 r_free = 0.3090 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.06 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3090 r_free = 0.3090 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.06 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.3090 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8290 moved from start: 0.2422 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.063 22550 Z= 0.113 Angle : 0.605 11.448 30887 Z= 0.306 Chirality : 0.042 0.213 3575 Planarity : 0.005 0.074 3743 Dihedral : 12.350 118.130 3779 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 9.32 Ramachandran Plot: Outliers : 0.15 % Allowed : 5.26 % Favored : 94.59 % Rotamer: Outliers : 5.04 % Allowed : 29.91 % Favored : 65.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % 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: -1.91 (0.16), residues: 2647 helix: 0.02 (0.17), residues: 954 sheet: -1.55 (0.30), residues: 272 loop : -2.19 (0.15), residues: 1421 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 182 HIS 0.004 0.001 HIS C 36 PHE 0.020 0.001 PHE A 504 TYR 0.019 0.001 TYR E 224 ARG 0.005 0.000 ARG F 443 Details of bonding type rmsd hydrogen bonds : bond 0.04511 ( 785) hydrogen bonds : angle 4.44627 ( 2235) metal coordination : bond 0.01582 ( 32) metal coordination : angle 4.28370 ( 27) covalent geometry : bond 0.00240 (22516) covalent geometry : angle 0.59167 (30860) Misc. bond : bond 0.00132 ( 2) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 323 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 112 poor density : 211 time to evaluate : 2.238 Fit side-chains REVERT: A 610 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7512 (mp0) REVERT: A 885 LEU cc_start: 0.9280 (OUTLIER) cc_final: 0.8832 (mp) REVERT: B 72 LYS cc_start: 0.8599 (mttm) cc_final: 0.8312 (mtpt) REVERT: B 75 ARG cc_start: 0.8396 (OUTLIER) cc_final: 0.7740 (mtm180) REVERT: B 82 LYS cc_start: 0.8731 (OUTLIER) cc_final: 0.8443 (mmmt) REVERT: C 21 ARG cc_start: 0.8344 (mmp80) cc_final: 0.8086 (mmt180) REVERT: D 174 MET cc_start: 0.5939 (OUTLIER) cc_final: 0.5003 (tmm) REVERT: E 185 TYR cc_start: 0.5361 (OUTLIER) cc_final: 0.5017 (m-80) REVERT: E 274 MET cc_start: 0.1785 (ppp) cc_final: 0.1246 (mtt) REVERT: E 373 PHE cc_start: 0.5144 (OUTLIER) cc_final: 0.4653 (t80) REVERT: E 436 MET cc_start: 0.2613 (mmm) cc_final: 0.2158 (mmm) REVERT: E 472 PHE cc_start: 0.3010 (m-10) cc_final: 0.2621 (m-10) REVERT: F 319 GLU cc_start: 0.3928 (OUTLIER) cc_final: 0.3604 (tt0) REVERT: F 359 THR cc_start: 0.1496 (OUTLIER) cc_final: 0.1231 (t) REVERT: F 399 ILE cc_start: 0.4385 (mp) cc_final: 0.3997 (mm) REVERT: F 414 LYS cc_start: 0.4101 (mmtt) cc_final: 0.3185 (ttpt) REVERT: F 428 LEU cc_start: 0.2696 (tp) cc_final: 0.1822 (mm) REVERT: F 460 LYS cc_start: 0.0132 (tmtt) cc_final: -0.0165 (ptmm) REVERT: G 3 GLU cc_start: 0.8818 (mt-10) cc_final: 0.8529 (mt-10) outliers start: 112 outliers final: 48 residues processed: 302 average time/residue: 1.2596 time to fit residues: 439.4375 Evaluate side-chains 246 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 189 time to evaluate : 2.350 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 75 HIS Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 259 THR Chi-restraints excluded: chain A residue 380 MET Chi-restraints excluded: chain A residue 610 GLU Chi-restraints excluded: chain A residue 649 SER Chi-restraints excluded: chain A residue 731 LEU Chi-restraints excluded: chain A residue 758 LEU Chi-restraints excluded: chain A residue 855 MET Chi-restraints excluded: chain A residue 885 LEU Chi-restraints excluded: chain A residue 896 THR Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 100 ASN Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 182 TRP Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain D residue 65 GLN Chi-restraints excluded: chain D residue 101 ASP Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 174 MET Chi-restraints excluded: chain E residue 50 CYS Chi-restraints excluded: chain E residue 69 SER Chi-restraints excluded: chain E residue 89 VAL Chi-restraints excluded: chain E residue 149 TYR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 185 TYR Chi-restraints excluded: chain E residue 188 THR Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 325 LEU Chi-restraints excluded: chain E residue 330 CYS Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 PHE Chi-restraints excluded: chain E residue 512 ILE Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 548 GLN Chi-restraints excluded: chain F residue 5 CYS Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 319 GLU Chi-restraints excluded: chain F residue 327 ILE Chi-restraints excluded: chain F residue 359 THR Chi-restraints excluded: chain F residue 366 THR Chi-restraints excluded: chain F residue 425 VAL Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain G residue 23 CYS Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 77 THR Chi-restraints excluded: chain G residue 95 ASN Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 112 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 267 random chunks: chunk 261 optimal weight: 1.9990 chunk 154 optimal weight: 8.9990 chunk 102 optimal weight: 3.9990 chunk 237 optimal weight: 3.9990 chunk 232 optimal weight: 10.0000 chunk 255 optimal weight: 4.9990 chunk 63 optimal weight: 2.9990 chunk 183 optimal weight: 6.9990 chunk 105 optimal weight: 0.6980 chunk 145 optimal weight: 4.9990 chunk 97 optimal weight: 8.9990 overall best weight: 2.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 168 ASN A 790 ASN D 56 GLN D 157 GLN ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 39 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 516 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 27 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4661 r_free = 0.4661 target = 0.219697 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3979 r_free = 0.3979 target = 0.140922 restraints weight = 50356.505| |-----------------------------------------------------------------------------| r_work (start): 0.3781 rms_B_bonded: 4.29 r_work: 0.3524 rms_B_bonded: 2.50 restraints_weight: 0.5000 r_work: 0.3432 rms_B_bonded: 4.03 restraints_weight: 0.2500 r_work (final): 0.3432 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3220 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3220 r_free = 0.3220 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.06 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3220 r_free = 0.3220 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.06 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.3220 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8141 moved from start: 0.2405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.066 22550 Z= 0.237 Angle : 0.728 14.435 30887 Z= 0.372 Chirality : 0.047 0.270 3575 Planarity : 0.006 0.087 3743 Dihedral : 12.414 119.867 3764 Min Nonbonded Distance : 1.927 Molprobity Statistics. All-atom Clashscore : 10.58 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.23 % Favored : 92.65 % Rotamer: Outliers : 5.48 % Allowed : 29.65 % Favored : 64.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % 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: -2.08 (0.15), residues: 2647 helix: -0.21 (0.17), residues: 944 sheet: -1.44 (0.30), residues: 277 loop : -2.26 (0.15), residues: 1426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 916 HIS 0.011 0.001 HIS C 36 PHE 0.039 0.002 PHE A 504 TYR 0.032 0.002 TYR F 31 ARG 0.007 0.001 ARG F 427 Details of bonding type rmsd hydrogen bonds : bond 0.07772 ( 785) hydrogen bonds : angle 4.86034 ( 2235) metal coordination : bond 0.01941 ( 32) metal coordination : angle 5.43496 ( 27) covalent geometry : bond 0.00567 (22516) covalent geometry : angle 0.71028 (30860) Misc. bond : bond 0.00311 ( 2) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 320 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 122 poor density : 198 time to evaluate : 2.223 Fit side-chains revert: symmetry clash REVERT: A 553 ARG cc_start: 0.8381 (ptp90) cc_final: 0.7766 (ptm-80) REVERT: A 885 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8803 (mp) REVERT: B 72 LYS cc_start: 0.8349 (mttm) cc_final: 0.8003 (mtpt) REVERT: B 75 ARG cc_start: 0.8112 (OUTLIER) cc_final: 0.7438 (mtm180) REVERT: B 189 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8716 (mp) REVERT: C 21 ARG cc_start: 0.8464 (mmp80) cc_final: 0.8205 (mmt180) REVERT: D 174 MET cc_start: 0.6095 (OUTLIER) cc_final: 0.5174 (tmm) REVERT: E 131 LYS cc_start: 0.4120 (mmtm) cc_final: 0.3898 (mmmt) REVERT: E 250 THR cc_start: 0.0684 (OUTLIER) cc_final: 0.0346 (t) REVERT: E 274 MET cc_start: 0.1582 (ppp) cc_final: 0.1162 (mtt) REVERT: E 279 THR cc_start: -0.0496 (OUTLIER) cc_final: -0.0725 (m) REVERT: E 373 PHE cc_start: 0.5315 (OUTLIER) cc_final: 0.4764 (t80) REVERT: E 395 HIS cc_start: 0.0587 (m-70) cc_final: 0.0241 (t-90) REVERT: E 436 MET cc_start: 0.2125 (mmm) cc_final: 0.1833 (mmm) REVERT: E 472 PHE cc_start: 0.2896 (m-10) cc_final: 0.2644 (m-10) REVERT: F 149 TYR cc_start: 0.3859 (m-80) cc_final: 0.3480 (m-80) REVERT: F 319 GLU cc_start: 0.3910 (OUTLIER) cc_final: 0.3655 (tt0) REVERT: F 358 CYS cc_start: 0.4117 (p) cc_final: 0.3173 (p) REVERT: F 359 THR cc_start: 0.1686 (OUTLIER) cc_final: 0.1318 (t) REVERT: F 399 ILE cc_start: 0.4348 (mp) cc_final: 0.3971 (mm) REVERT: F 460 LYS cc_start: 0.0140 (tmtt) cc_final: -0.0073 (ptmm) REVERT: G 32 TYR cc_start: 0.6248 (OUTLIER) cc_final: 0.5222 (p90) REVERT: G 81 LYS cc_start: 0.2105 (OUTLIER) cc_final: 0.1797 (ptpt) outliers start: 122 outliers final: 73 residues processed: 298 average time/residue: 1.2294 time to fit residues: 426.7541 Evaluate side-chains 271 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 187 time to evaluate : 2.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 75 HIS Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 181 ARG Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 235 ASP Chi-restraints excluded: chain A residue 259 THR Chi-restraints excluded: chain A residue 338 VAL Chi-restraints excluded: chain A residue 361 LEU Chi-restraints excluded: chain A residue 363 SER Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 404 ASN Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 499 ASP Chi-restraints excluded: chain A residue 586 THR Chi-restraints excluded: chain A residue 649 SER Chi-restraints excluded: chain A residue 731 LEU Chi-restraints excluded: chain A residue 758 LEU Chi-restraints excluded: chain A residue 760 ASP Chi-restraints excluded: chain A residue 798 LYS Chi-restraints excluded: chain A residue 885 LEU Chi-restraints excluded: chain A residue 896 THR Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 73 GLN Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 100 ASN Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 182 TRP Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain C residue 2 LYS Chi-restraints excluded: chain C residue 3 MET Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 23 GLU Chi-restraints excluded: chain D residue 65 GLN Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 148 THR Chi-restraints excluded: chain D residue 174 MET Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 50 CYS Chi-restraints excluded: chain E residue 69 SER Chi-restraints excluded: chain E residue 89 VAL Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 185 TYR Chi-restraints excluded: chain E residue 188 THR Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 250 THR Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 325 LEU Chi-restraints excluded: chain E residue 330 CYS Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 PHE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 512 ILE Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain F residue 5 CYS Chi-restraints excluded: chain F residue 185 TYR Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 220 ASN Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 307 THR Chi-restraints excluded: chain F residue 319 GLU Chi-restraints excluded: chain F residue 327 ILE Chi-restraints excluded: chain F residue 342 CYS Chi-restraints excluded: chain F residue 359 THR Chi-restraints excluded: chain F residue 366 THR Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain G residue 23 CYS Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 47 ASP Chi-restraints excluded: chain G residue 77 THR Chi-restraints excluded: chain G residue 81 LYS Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 112 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 267 random chunks: chunk 52 optimal weight: 1.9990 chunk 66 optimal weight: 0.9980 chunk 183 optimal weight: 10.0000 chunk 123 optimal weight: 2.9990 chunk 266 optimal weight: 0.8980 chunk 194 optimal weight: 0.6980 chunk 149 optimal weight: 5.9990 chunk 34 optimal weight: 1.9990 chunk 255 optimal weight: 0.8980 chunk 175 optimal weight: 2.9990 chunk 162 optimal weight: 0.8980 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 9 ASN A 734 ASN C 18 GLN D 56 GLN D 157 GLN ** E 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 245 HIS ** E 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 395 HIS ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 516 ASN ** 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 = 0.4535 r_free = 0.4535 target = 0.213293 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.3796 r_free = 0.3796 target = 0.153124 restraints weight = 61011.011| |-----------------------------------------------------------------------------| r_work (start): 0.3702 rms_B_bonded: 11.20 r_work: 0.2929 rms_B_bonded: 4.75 restraints_weight: 0.5000 r_work (final): 0.2929 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2958 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2958 r_free = 0.2958 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.06 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2958 r_free = 0.2958 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.06 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.2958 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8313 moved from start: 0.2790 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.298 22550 Z= 0.140 Angle : 0.642 19.722 30887 Z= 0.322 Chirality : 0.043 0.365 3575 Planarity : 0.005 0.077 3743 Dihedral : 12.168 118.830 3763 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 9.30 Ramachandran Plot: Outliers : 0.15 % Allowed : 5.23 % Favored : 94.62 % Rotamer: Outliers : 4.78 % Allowed : 30.39 % Favored : 64.82 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % 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: -1.82 (0.16), residues: 2647 helix: 0.07 (0.17), residues: 942 sheet: -1.46 (0.29), residues: 293 loop : -2.11 (0.15), residues: 1412 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 916 HIS 0.030 0.001 HIS E 33 PHE 0.030 0.002 PHE F 422 TYR 0.016 0.001 TYR A 80 ARG 0.003 0.000 ARG F 443 Details of bonding type rmsd hydrogen bonds : bond 0.05123 ( 785) hydrogen bonds : angle 4.50773 ( 2235) metal coordination : bond 0.06808 ( 32) metal coordination : angle 6.27687 ( 27) covalent geometry : bond 0.00282 (22516) covalent geometry : angle 0.61464 (30860) Misc. bond : bond 0.00138 ( 2) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 301 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 195 time to evaluate : 2.621 Fit side-chains REVERT: A 885 LEU cc_start: 0.9259 (OUTLIER) cc_final: 0.8775 (mp) REVERT: B 72 LYS cc_start: 0.8523 (mttm) cc_final: 0.8195 (mtpt) REVERT: B 75 ARG cc_start: 0.8256 (OUTLIER) cc_final: 0.7602 (mtm180) REVERT: B 82 LYS cc_start: 0.8634 (OUTLIER) cc_final: 0.8348 (mmmt) REVERT: C 21 ARG cc_start: 0.8405 (mmp80) cc_final: 0.8148 (mmt180) REVERT: C 75 MET cc_start: 0.4620 (tpt) cc_final: 0.4058 (mmt) REVERT: D 49 PHE cc_start: 0.5479 (t80) cc_final: 0.5237 (t80) REVERT: E 32 ASP cc_start: 0.3738 (m-30) cc_final: 0.3076 (t70) REVERT: E 131 LYS cc_start: 0.4103 (mmtm) cc_final: 0.3895 (mmmt) REVERT: E 233 MET cc_start: 0.4600 (mpp) cc_final: 0.3931 (ppp) REVERT: E 250 THR cc_start: 0.0671 (OUTLIER) cc_final: 0.0216 (t) REVERT: E 274 MET cc_start: 0.1619 (ppp) cc_final: 0.1252 (mtt) REVERT: E 279 THR cc_start: -0.0469 (OUTLIER) cc_final: -0.0735 (m) REVERT: E 373 PHE cc_start: 0.5566 (OUTLIER) cc_final: 0.4994 (t80) REVERT: E 436 MET cc_start: 0.2512 (mmm) cc_final: 0.1966 (mmm) REVERT: F 25 LEU cc_start: 0.5878 (mt) cc_final: 0.5235 (mp) REVERT: F 180 TYR cc_start: 0.3388 (m-80) cc_final: 0.3120 (t80) REVERT: F 319 GLU cc_start: 0.4044 (OUTLIER) cc_final: 0.3842 (tt0) REVERT: F 358 CYS cc_start: 0.4306 (p) cc_final: 0.3441 (p) REVERT: F 359 THR cc_start: 0.1734 (OUTLIER) cc_final: 0.1445 (t) REVERT: F 399 ILE cc_start: 0.4696 (mp) cc_final: 0.4381 (mm) REVERT: F 414 LYS cc_start: 0.3659 (mmtt) cc_final: 0.2913 (ttpt) REVERT: F 460 LYS cc_start: 0.0397 (tmtt) cc_final: -0.0044 (ptmm) REVERT: G 32 TYR cc_start: 0.5951 (OUTLIER) cc_final: 0.5103 (p90) REVERT: G 81 LYS cc_start: 0.2281 (OUTLIER) cc_final: 0.1758 (ttpp) outliers start: 106 outliers final: 57 residues processed: 281 average time/residue: 1.2943 time to fit residues: 420.8878 Evaluate side-chains 249 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 182 time to evaluate : 2.261 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 75 HIS Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 239 SER Chi-restraints excluded: chain A residue 259 THR Chi-restraints excluded: chain A residue 499 ASP Chi-restraints excluded: chain A residue 610 GLU Chi-restraints excluded: chain A residue 649 SER Chi-restraints excluded: chain A residue 731 LEU Chi-restraints excluded: chain A residue 758 LEU Chi-restraints excluded: chain A residue 760 ASP Chi-restraints excluded: chain A residue 885 LEU Chi-restraints excluded: chain A residue 896 THR Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 73 GLN Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 100 ASN Chi-restraints excluded: chain B residue 182 TRP Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 23 GLU Chi-restraints excluded: chain C residue 43 LYS Chi-restraints excluded: chain C residue 66 VAL Chi-restraints excluded: chain D residue 65 GLN Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain E residue 42 VAL Chi-restraints excluded: chain E residue 50 CYS Chi-restraints excluded: chain E residue 69 SER Chi-restraints excluded: chain E residue 89 VAL Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 149 TYR Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 250 THR Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 PHE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 512 ILE Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain F residue 5 CYS Chi-restraints excluded: chain F residue 193 VAL Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 220 ASN Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 307 THR Chi-restraints excluded: chain F residue 319 GLU Chi-restraints excluded: chain F residue 327 ILE Chi-restraints excluded: chain F residue 359 THR Chi-restraints excluded: chain F residue 366 THR Chi-restraints excluded: chain F residue 371 VAL Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 46 SER Chi-restraints excluded: chain G residue 77 THR Chi-restraints excluded: chain G residue 81 LYS Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 112 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 267 random chunks: chunk 114 optimal weight: 2.9990 chunk 40 optimal weight: 0.9990 chunk 9 optimal weight: 1.9990 chunk 192 optimal weight: 0.6980 chunk 15 optimal weight: 4.9990 chunk 199 optimal weight: 7.9990 chunk 215 optimal weight: 5.9990 chunk 229 optimal weight: 0.0010 chunk 93 optimal weight: 9.9990 chunk 224 optimal weight: 6.9990 chunk 173 optimal weight: 3.9990 overall best weight: 1.3392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 56 GLN ** E 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 107 ASN ** E 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 265 ASN ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4523 r_free = 0.4523 target = 0.212168 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.3798 r_free = 0.3798 target = 0.152689 restraints weight = 57397.872| |-----------------------------------------------------------------------------| r_work (start): 0.3710 rms_B_bonded: 10.46 r_work: 0.2903 rms_B_bonded: 4.61 restraints_weight: 0.5000 r_work (final): 0.2903 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2937 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2937 r_free = 0.2937 target_work(ls_wunit_k1) = 0.080 | | occupancies: max = 1.00 min = 0.06 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2937 r_free = 0.2937 target_work(ls_wunit_k1) = 0.080 | | occupancies: max = 1.00 min = 0.07 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.2937 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8325 moved from start: 0.2924 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.244 22550 Z= 0.153 Angle : 0.653 17.299 30887 Z= 0.328 Chirality : 0.043 0.268 3575 Planarity : 0.005 0.080 3743 Dihedral : 12.050 118.505 3759 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 9.02 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.32 % Favored : 93.56 % Rotamer: Outliers : 4.52 % Allowed : 30.88 % Favored : 64.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % 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: -1.73 (0.16), residues: 2647 helix: 0.14 (0.17), residues: 943 sheet: -1.43 (0.29), residues: 293 loop : -2.05 (0.16), residues: 1411 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A 916 HIS 0.030 0.001 HIS E 33 PHE 0.034 0.002 PHE A 504 TYR 0.017 0.002 TYR A 80 ARG 0.005 0.000 ARG B 111 Details of bonding type rmsd hydrogen bonds : bond 0.05877 ( 785) hydrogen bonds : angle 4.48444 ( 2235) metal coordination : bond 0.05310 ( 32) metal coordination : angle 6.33377 ( 27) covalent geometry : bond 0.00336 (22516) covalent geometry : angle 0.62615 (30860) Misc. bond : bond 0.00180 ( 2) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 283 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 183 time to evaluate : 2.234 Fit side-chains REVERT: A 136 GLU cc_start: 0.8989 (OUTLIER) cc_final: 0.7778 (pm20) REVERT: A 885 LEU cc_start: 0.9279 (OUTLIER) cc_final: 0.8832 (mp) REVERT: B 72 LYS cc_start: 0.8546 (mttm) cc_final: 0.8199 (mtpt) REVERT: B 75 ARG cc_start: 0.8241 (OUTLIER) cc_final: 0.7596 (mtm180) REVERT: B 82 LYS cc_start: 0.8674 (OUTLIER) cc_final: 0.8385 (mmmt) REVERT: B 189 LEU cc_start: 0.9265 (OUTLIER) cc_final: 0.8812 (mp) REVERT: C 21 ARG cc_start: 0.8479 (mmp80) cc_final: 0.8232 (mmt180) REVERT: C 75 MET cc_start: 0.4572 (tpt) cc_final: 0.3918 (mmt) REVERT: E 131 LYS cc_start: 0.4143 (mmtm) cc_final: 0.3927 (mmmt) REVERT: E 233 MET cc_start: 0.4701 (mpp) cc_final: 0.3959 (ppp) REVERT: E 250 THR cc_start: 0.0744 (OUTLIER) cc_final: 0.0192 (t) REVERT: E 274 MET cc_start: 0.1816 (ppp) cc_final: 0.1437 (mtt) REVERT: E 279 THR cc_start: -0.0488 (OUTLIER) cc_final: -0.0788 (m) REVERT: E 373 PHE cc_start: 0.5555 (OUTLIER) cc_final: 0.4921 (t80) REVERT: E 436 MET cc_start: 0.2512 (mmm) cc_final: 0.2037 (mmm) REVERT: E 457 TYR cc_start: -0.1035 (m-80) cc_final: -0.2022 (t80) REVERT: F 25 LEU cc_start: 0.6025 (mt) cc_final: 0.5309 (mp) REVERT: F 180 TYR cc_start: 0.3614 (m-80) cc_final: 0.3100 (m-80) REVERT: F 319 GLU cc_start: 0.4218 (OUTLIER) cc_final: 0.3999 (tt0) REVERT: F 358 CYS cc_start: 0.4275 (p) cc_final: 0.3520 (p) REVERT: F 359 THR cc_start: 0.1185 (OUTLIER) cc_final: 0.0737 (t) REVERT: F 399 ILE cc_start: 0.4370 (mp) cc_final: 0.4039 (mm) REVERT: F 414 LYS cc_start: 0.3973 (mmtt) cc_final: 0.3188 (ttpt) REVERT: F 460 LYS cc_start: 0.0188 (tmtt) cc_final: -0.0025 (ptmm) REVERT: G 32 TYR cc_start: 0.6076 (OUTLIER) cc_final: 0.5220 (p90) REVERT: G 81 LYS cc_start: 0.2175 (OUTLIER) cc_final: 0.1636 (ttpp) outliers start: 100 outliers final: 62 residues processed: 265 average time/residue: 1.3108 time to fit residues: 400.9168 Evaluate side-chains 254 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 180 time to evaluate : 2.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 75 HIS Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 235 ASP Chi-restraints excluded: chain A residue 259 THR Chi-restraints excluded: chain A residue 318 SER Chi-restraints excluded: chain A residue 363 SER Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 499 ASP Chi-restraints excluded: chain A residue 649 SER Chi-restraints excluded: chain A residue 731 LEU Chi-restraints excluded: chain A residue 758 LEU Chi-restraints excluded: chain A residue 760 ASP Chi-restraints excluded: chain A residue 798 LYS Chi-restraints excluded: chain A residue 885 LEU Chi-restraints excluded: chain A residue 896 THR Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 73 GLN Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 100 ASN Chi-restraints excluded: chain B residue 182 TRP Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain C residue 3 MET Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 23 GLU Chi-restraints excluded: chain C residue 43 LYS Chi-restraints excluded: chain C residue 72 CYS Chi-restraints excluded: chain D residue 65 GLN Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain E residue 50 CYS Chi-restraints excluded: chain E residue 69 SER Chi-restraints excluded: chain E residue 89 VAL Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 149 TYR Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 185 TYR Chi-restraints excluded: chain E residue 188 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 250 THR Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 PHE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 512 ILE Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 548 GLN Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain F residue 5 CYS Chi-restraints excluded: chain F residue 185 TYR Chi-restraints excluded: chain F residue 193 VAL Chi-restraints excluded: chain F residue 220 ASN Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 319 GLU Chi-restraints excluded: chain F residue 327 ILE Chi-restraints excluded: chain F residue 359 THR Chi-restraints excluded: chain F residue 366 THR Chi-restraints excluded: chain F residue 371 VAL Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 46 SER Chi-restraints excluded: chain G residue 77 THR Chi-restraints excluded: chain G residue 81 LYS Chi-restraints excluded: chain G residue 97 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 267 random chunks: chunk 133 optimal weight: 2.9990 chunk 217 optimal weight: 4.9990 chunk 250 optimal weight: 7.9990 chunk 255 optimal weight: 4.9990 chunk 89 optimal weight: 0.6980 chunk 257 optimal weight: 8.9990 chunk 180 optimal weight: 0.0020 chunk 207 optimal weight: 0.0370 chunk 157 optimal weight: 5.9990 chunk 131 optimal weight: 0.9990 chunk 31 optimal weight: 2.9990 overall best weight: 0.9470 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 56 GLN ** E 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 265 ASN ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4537 r_free = 0.4537 target = 0.213507 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4040 r_free = 0.4040 target = 0.161982 restraints weight = 52569.472| |-----------------------------------------------------------------------------| r_work (start): 0.3983 rms_B_bonded: 3.37 r_work: 0.3066 rms_B_bonded: 4.20 restraints_weight: 0.5000 r_work (final): 0.3066 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3057 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3057 r_free = 0.3057 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.07 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3057 r_free = 0.3057 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.07 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.3057 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8328 moved from start: 0.3162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.193 22550 Z= 0.128 Angle : 0.616 16.868 30887 Z= 0.308 Chirality : 0.042 0.244 3575 Planarity : 0.005 0.078 3743 Dihedral : 11.926 118.341 3755 Min Nonbonded Distance : 2.001 Molprobity Statistics. All-atom Clashscore : 8.60 Ramachandran Plot: Outliers : 0.15 % Allowed : 5.26 % Favored : 94.59 % Rotamer: Outliers : 3.90 % Allowed : 31.67 % Favored : 64.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % 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: -1.56 (0.16), residues: 2647 helix: 0.25 (0.17), residues: 950 sheet: -1.32 (0.28), residues: 309 loop : -1.94 (0.16), residues: 1388 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 182 HIS 0.025 0.001 HIS E 33 PHE 0.027 0.001 PHE A 504 TYR 0.021 0.001 TYR F 306 ARG 0.003 0.000 ARG B 111 Details of bonding type rmsd hydrogen bonds : bond 0.04980 ( 785) hydrogen bonds : angle 4.34286 ( 2235) metal coordination : bond 0.04350 ( 32) metal coordination : angle 6.06176 ( 27) covalent geometry : bond 0.00273 (22516) covalent geometry : angle 0.58918 (30860) Misc. bond : bond 0.00142 ( 2) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 276 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 190 time to evaluate : 2.194 Fit side-chains REVERT: A 136 GLU cc_start: 0.8985 (OUTLIER) cc_final: 0.7878 (pm20) REVERT: A 668 MET cc_start: 0.9061 (OUTLIER) cc_final: 0.8775 (ttm) REVERT: A 885 LEU cc_start: 0.9307 (OUTLIER) cc_final: 0.8871 (mp) REVERT: B 72 LYS cc_start: 0.8714 (mttm) cc_final: 0.8431 (mtpt) REVERT: B 75 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7772 (mtm180) REVERT: B 82 LYS cc_start: 0.8785 (OUTLIER) cc_final: 0.8511 (mmmt) REVERT: B 189 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8879 (mp) REVERT: C 21 ARG cc_start: 0.8469 (mmp80) cc_final: 0.8220 (mmt180) REVERT: C 75 MET cc_start: 0.4507 (tpt) cc_final: 0.3960 (mmt) REVERT: E 32 ASP cc_start: 0.3895 (m-30) cc_final: 0.3338 (OUTLIER) REVERT: E 131 LYS cc_start: 0.4118 (mmtm) cc_final: 0.3851 (mmmt) REVERT: E 233 MET cc_start: 0.4706 (mpp) cc_final: 0.3926 (ppp) REVERT: E 250 THR cc_start: 0.1059 (OUTLIER) cc_final: 0.0336 (t) REVERT: E 274 MET cc_start: 0.2098 (ppp) cc_final: 0.1559 (mtt) REVERT: E 279 THR cc_start: -0.0507 (OUTLIER) cc_final: -0.0837 (m) REVERT: E 373 PHE cc_start: 0.5028 (OUTLIER) cc_final: 0.4544 (t80) REVERT: E 436 MET cc_start: 0.2414 (mmm) cc_final: 0.2036 (mmm) REVERT: E 457 TYR cc_start: -0.1487 (m-80) cc_final: -0.1871 (t80) REVERT: F 25 LEU cc_start: 0.6160 (mt) cc_final: 0.5360 (mp) REVERT: F 180 TYR cc_start: 0.3618 (m-80) cc_final: 0.2963 (m-80) REVERT: F 319 GLU cc_start: 0.4268 (OUTLIER) cc_final: 0.3914 (tt0) REVERT: F 359 THR cc_start: 0.0829 (OUTLIER) cc_final: 0.0550 (t) REVERT: F 373 PHE cc_start: 0.4999 (t80) cc_final: 0.4759 (t80) REVERT: F 399 ILE cc_start: 0.4035 (mp) cc_final: 0.3681 (mm) REVERT: F 414 LYS cc_start: 0.4337 (mmtt) cc_final: 0.3500 (ttpt) REVERT: G 3 GLU cc_start: 0.8773 (mt-10) cc_final: 0.8482 (mt-10) REVERT: G 32 TYR cc_start: 0.6156 (OUTLIER) cc_final: 0.5376 (p90) REVERT: G 81 LYS cc_start: 0.2003 (OUTLIER) cc_final: 0.1466 (ttpp) outliers start: 86 outliers final: 54 residues processed: 260 average time/residue: 1.2884 time to fit residues: 385.5380 Evaluate side-chains 246 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 180 time to evaluate : 2.330 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 75 HIS Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 259 THR Chi-restraints excluded: chain A residue 404 ASN Chi-restraints excluded: chain A residue 499 ASP Chi-restraints excluded: chain A residue 610 GLU Chi-restraints excluded: chain A residue 649 SER Chi-restraints excluded: chain A residue 668 MET Chi-restraints excluded: chain A residue 731 LEU Chi-restraints excluded: chain A residue 758 LEU Chi-restraints excluded: chain A residue 760 ASP Chi-restraints excluded: chain A residue 885 LEU Chi-restraints excluded: chain A residue 894 GLU Chi-restraints excluded: chain A residue 896 THR Chi-restraints excluded: chain B residue 73 GLN Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 100 ASN Chi-restraints excluded: chain B residue 182 TRP Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 23 GLU Chi-restraints excluded: chain C residue 72 CYS Chi-restraints excluded: chain D residue 56 GLN Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain E residue 69 SER Chi-restraints excluded: chain E residue 89 VAL Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 185 TYR Chi-restraints excluded: chain E residue 188 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 250 THR Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 PHE Chi-restraints excluded: chain E residue 512 ILE Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 548 GLN Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain F residue 5 CYS Chi-restraints excluded: chain F residue 193 VAL Chi-restraints excluded: chain F residue 220 ASN Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 319 GLU Chi-restraints excluded: chain F residue 327 ILE Chi-restraints excluded: chain F residue 359 THR Chi-restraints excluded: chain F residue 366 THR Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 46 SER Chi-restraints excluded: chain G residue 77 THR Chi-restraints excluded: chain G residue 81 LYS Chi-restraints excluded: chain G residue 97 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 267 random chunks: chunk 142 optimal weight: 6.9990 chunk 1 optimal weight: 5.9990 chunk 90 optimal weight: 2.9990 chunk 243 optimal weight: 6.9990 chunk 175 optimal weight: 0.6980 chunk 105 optimal weight: 0.9980 chunk 219 optimal weight: 2.9990 chunk 7 optimal weight: 4.9990 chunk 40 optimal weight: 2.9990 chunk 211 optimal weight: 10.0000 chunk 223 optimal weight: 2.9990 overall best weight: 2.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 43 ASN D 56 GLN ** E 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 265 ASN ** F 39 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4509 r_free = 0.4509 target = 0.210737 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.3726 r_free = 0.3726 target = 0.148499 restraints weight = 61945.935| |-----------------------------------------------------------------------------| r_work (start): 0.3620 rms_B_bonded: 12.14 r_work: 0.2877 rms_B_bonded: 4.73 restraints_weight: 0.5000 r_work (final): 0.2877 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2910 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2910 r_free = 0.2910 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.07 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2910 r_free = 0.2910 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.08 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.2910 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.3094 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.193 22550 Z= 0.197 Angle : 0.689 16.814 30887 Z= 0.346 Chirality : 0.045 0.251 3575 Planarity : 0.005 0.084 3743 Dihedral : 12.046 119.651 3754 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 9.18 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.74 % Favored : 93.15 % Rotamer: Outliers : 3.86 % Allowed : 32.06 % Favored : 64.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % 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: -1.73 (0.16), residues: 2647 helix: 0.09 (0.17), residues: 942 sheet: -1.41 (0.29), residues: 299 loop : -2.00 (0.15), residues: 1406 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 916 HIS 0.026 0.001 HIS E 33 PHE 0.039 0.002 PHE A 504 TYR 0.027 0.002 TYR F 306 ARG 0.008 0.000 ARG D 57 Details of bonding type rmsd hydrogen bonds : bond 0.06870 ( 785) hydrogen bonds : angle 4.56903 ( 2235) metal coordination : bond 0.04445 ( 32) metal coordination : angle 6.41920 ( 27) covalent geometry : bond 0.00460 (22516) covalent geometry : angle 0.66238 (30860) Misc. bond : bond 0.00231 ( 2) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 274 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 189 time to evaluate : 2.253 Fit side-chains REVERT: A 668 MET cc_start: 0.9271 (OUTLIER) cc_final: 0.8955 (ttm) REVERT: A 885 LEU cc_start: 0.9309 (OUTLIER) cc_final: 0.8876 (mp) REVERT: B 72 LYS cc_start: 0.8524 (mttm) cc_final: 0.8161 (mtpt) REVERT: B 75 ARG cc_start: 0.8267 (OUTLIER) cc_final: 0.7627 (mtm180) REVERT: B 82 LYS cc_start: 0.8718 (OUTLIER) cc_final: 0.8438 (mmmt) REVERT: B 189 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.8796 (mp) REVERT: C 21 ARG cc_start: 0.8557 (mmp80) cc_final: 0.8312 (mmt180) REVERT: C 75 MET cc_start: 0.4537 (OUTLIER) cc_final: 0.3934 (mmt) REVERT: E 32 ASP cc_start: 0.4211 (m-30) cc_final: 0.3428 (OUTLIER) REVERT: E 75 HIS cc_start: 0.3431 (m170) cc_final: 0.2954 (t-170) REVERT: E 131 LYS cc_start: 0.4133 (mmtm) cc_final: 0.3929 (mmmt) REVERT: E 233 MET cc_start: 0.4597 (mpp) cc_final: 0.3969 (ppp) REVERT: E 250 THR cc_start: 0.0839 (OUTLIER) cc_final: 0.0308 (t) REVERT: E 274 MET cc_start: 0.1784 (ppp) cc_final: 0.1403 (mtt) REVERT: E 279 THR cc_start: -0.0318 (OUTLIER) cc_final: -0.0523 (t) REVERT: E 373 PHE cc_start: 0.5641 (OUTLIER) cc_final: 0.4993 (t80) REVERT: E 436 MET cc_start: 0.2090 (mmm) cc_final: 0.1718 (mmm) REVERT: F 25 LEU cc_start: 0.5953 (mt) cc_final: 0.5297 (mp) REVERT: F 180 TYR cc_start: 0.4338 (m-80) cc_final: 0.3787 (t80) REVERT: F 399 ILE cc_start: 0.4505 (mp) cc_final: 0.4216 (mm) REVERT: G 32 TYR cc_start: 0.5964 (OUTLIER) cc_final: 0.4991 (p90) REVERT: G 81 LYS cc_start: 0.2235 (OUTLIER) cc_final: 0.1683 (ttpp) outliers start: 85 outliers final: 58 residues processed: 258 average time/residue: 1.2816 time to fit residues: 380.6884 Evaluate side-chains 249 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 181 time to evaluate : 2.529 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 THR Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 259 THR Chi-restraints excluded: chain A residue 318 SER Chi-restraints excluded: chain A residue 363 SER Chi-restraints excluded: chain A residue 404 ASN Chi-restraints excluded: chain A residue 499 ASP Chi-restraints excluded: chain A residue 610 GLU Chi-restraints excluded: chain A residue 649 SER Chi-restraints excluded: chain A residue 668 MET Chi-restraints excluded: chain A residue 731 LEU Chi-restraints excluded: chain A residue 758 LEU Chi-restraints excluded: chain A residue 760 ASP Chi-restraints excluded: chain A residue 885 LEU Chi-restraints excluded: chain A residue 896 THR Chi-restraints excluded: chain B residue 73 GLN Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 100 ASN Chi-restraints excluded: chain B residue 182 TRP Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain C residue 3 MET Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 23 GLU Chi-restraints excluded: chain C residue 72 CYS Chi-restraints excluded: chain C residue 75 MET Chi-restraints excluded: chain D residue 33 VAL Chi-restraints excluded: chain D residue 56 GLN Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain E residue 69 SER Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 185 TYR Chi-restraints excluded: chain E residue 188 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 250 THR Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 PHE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 512 ILE Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 548 GLN Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain F residue 5 CYS Chi-restraints excluded: chain F residue 185 TYR Chi-restraints excluded: chain F residue 193 VAL Chi-restraints excluded: chain F residue 220 ASN Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 366 THR Chi-restraints excluded: chain F residue 371 VAL Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 46 SER Chi-restraints excluded: chain G residue 77 THR Chi-restraints excluded: chain G residue 81 LYS Chi-restraints excluded: chain G residue 97 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 267 random chunks: chunk 128 optimal weight: 1.9990 chunk 127 optimal weight: 0.7980 chunk 58 optimal weight: 0.6980 chunk 140 optimal weight: 0.9980 chunk 65 optimal weight: 0.8980 chunk 71 optimal weight: 3.9990 chunk 223 optimal weight: 8.9990 chunk 141 optimal weight: 3.9990 chunk 191 optimal weight: 3.9990 chunk 198 optimal weight: 7.9990 chunk 82 optimal weight: 0.6980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 168 ASN A 734 ASN D 43 ASN D 56 GLN ** E 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 265 ASN ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 311 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4534 r_free = 0.4534 target = 0.213322 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.4038 r_free = 0.4038 target = 0.161484 restraints weight = 54143.193| |-----------------------------------------------------------------------------| r_work (start): 0.3980 rms_B_bonded: 3.53 r_work: 0.3057 rms_B_bonded: 4.22 restraints_weight: 0.5000 r_work (final): 0.3057 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3045 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3045 r_free = 0.3045 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.08 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3045 r_free = 0.3045 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.02 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.3045 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8322 moved from start: 0.3348 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.172 22550 Z= 0.123 Angle : 0.616 15.410 30887 Z= 0.307 Chirality : 0.042 0.225 3575 Planarity : 0.005 0.077 3743 Dihedral : 11.880 119.124 3749 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.15 % Allowed : 5.23 % Favored : 94.62 % Rotamer: Outliers : 3.11 % Allowed : 32.68 % Favored : 64.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.47 (0.16), residues: 2647 helix: 0.31 (0.17), residues: 951 sheet: -1.27 (0.29), residues: 310 loop : -1.87 (0.16), residues: 1386 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP D 182 HIS 0.022 0.001 HIS E 33 PHE 0.026 0.001 PHE A 504 TYR 0.019 0.001 TYR F 306 ARG 0.008 0.000 ARG D 57 Details of bonding type rmsd hydrogen bonds : bond 0.04867 ( 785) hydrogen bonds : angle 4.33605 ( 2235) metal coordination : bond 0.03924 ( 32) metal coordination : angle 6.09159 ( 27) covalent geometry : bond 0.00264 (22516) covalent geometry : angle 0.58963 (30860) Misc. bond : bond 0.00123 ( 2) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5294 Ramachandran restraints generated. 2647 Oldfield, 0 Emsley, 2647 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 255 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 187 time to evaluate : 3.209 Fit side-chains REVERT: A 885 LEU cc_start: 0.9314 (OUTLIER) cc_final: 0.8865 (mp) REVERT: B 72 LYS cc_start: 0.8679 (mttm) cc_final: 0.8377 (mtpt) REVERT: B 75 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.7734 (mtm180) REVERT: B 82 LYS cc_start: 0.8758 (OUTLIER) cc_final: 0.8468 (mmmt) REVERT: B 189 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.8870 (mp) REVERT: C 21 ARG cc_start: 0.8437 (mmp80) cc_final: 0.8180 (mmt180) REVERT: C 75 MET cc_start: 0.4644 (tpt) cc_final: 0.4172 (mmt) REVERT: D 38 LEU cc_start: 0.3644 (mp) cc_final: 0.3401 (tt) REVERT: E 32 ASP cc_start: 0.4137 (m-30) cc_final: 0.3458 (OUTLIER) REVERT: E 75 HIS cc_start: 0.3478 (m170) cc_final: 0.3007 (t-170) REVERT: E 131 LYS cc_start: 0.4143 (mmtm) cc_final: 0.3877 (mmmt) REVERT: E 233 MET cc_start: 0.4627 (mpp) cc_final: 0.3880 (ppp) REVERT: E 250 THR cc_start: 0.1036 (OUTLIER) cc_final: 0.0321 (t) REVERT: E 274 MET cc_start: 0.2098 (ppp) cc_final: 0.1507 (mtt) REVERT: E 279 THR cc_start: -0.0285 (OUTLIER) cc_final: -0.0592 (m) REVERT: E 322 LEU cc_start: 0.2370 (mm) cc_final: 0.0885 (tp) REVERT: E 373 PHE cc_start: 0.5072 (OUTLIER) cc_final: 0.4646 (t80) REVERT: E 436 MET cc_start: 0.2365 (mmm) cc_final: 0.2150 (mmm) REVERT: F 25 LEU cc_start: 0.6105 (mt) cc_final: 0.5305 (mp) REVERT: F 180 TYR cc_start: 0.3895 (m-80) cc_final: 0.3437 (t80) REVERT: F 399 ILE cc_start: 0.4214 (mp) cc_final: 0.3874 (mt) REVERT: G 3 GLU cc_start: 0.8845 (mt-10) cc_final: 0.8573 (mt-10) REVERT: G 32 TYR cc_start: 0.5985 (OUTLIER) cc_final: 0.5268 (p90) REVERT: G 81 LYS cc_start: 0.1801 (OUTLIER) cc_final: 0.1369 (ttpp) outliers start: 68 outliers final: 50 residues processed: 242 average time/residue: 1.3494 time to fit residues: 376.2037 Evaluate side-chains 233 residues out of total 2324 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 175 time to evaluate : 2.352 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 204 VAL Chi-restraints excluded: chain A residue 259 THR Chi-restraints excluded: chain A residue 318 SER Chi-restraints excluded: chain A residue 363 SER Chi-restraints excluded: chain A residue 499 ASP Chi-restraints excluded: chain A residue 610 GLU Chi-restraints excluded: chain A residue 649 SER Chi-restraints excluded: chain A residue 731 LEU Chi-restraints excluded: chain A residue 758 LEU Chi-restraints excluded: chain A residue 760 ASP Chi-restraints excluded: chain A residue 885 LEU Chi-restraints excluded: chain B residue 73 GLN Chi-restraints excluded: chain B residue 75 ARG Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 100 ASN Chi-restraints excluded: chain B residue 182 TRP Chi-restraints excluded: chain B residue 189 LEU Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 23 GLU Chi-restraints excluded: chain C residue 72 CYS Chi-restraints excluded: chain D residue 33 VAL Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 189 LEU Chi-restraints excluded: chain E residue 69 SER Chi-restraints excluded: chain E residue 103 VAL Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 185 TYR Chi-restraints excluded: chain E residue 188 THR Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 250 THR Chi-restraints excluded: chain E residue 279 THR Chi-restraints excluded: chain E residue 307 THR Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 373 PHE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 548 GLN Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain F residue 2 VAL Chi-restraints excluded: chain F residue 5 CYS Chi-restraints excluded: chain F residue 185 TYR Chi-restraints excluded: chain F residue 193 VAL Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 371 VAL Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 46 SER Chi-restraints excluded: chain G residue 77 THR Chi-restraints excluded: chain G residue 81 LYS Chi-restraints excluded: chain G residue 97 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 267 random chunks: chunk 142 optimal weight: 5.9990 chunk 88 optimal weight: 2.9990 chunk 119 optimal weight: 0.9980 chunk 118 optimal weight: 0.0670 chunk 103 optimal weight: 1.9990 chunk 201 optimal weight: 0.0170 chunk 108 optimal weight: 0.9980 chunk 70 optimal weight: 2.9990 chunk 198 optimal weight: 5.9990 chunk 42 optimal weight: 0.9990 chunk 214 optimal weight: 20.0000 overall best weight: 0.6158 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 86 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4544 r_free = 0.4544 target = 0.214309 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.4047 r_free = 0.4047 target = 0.162269 restraints weight = 53452.815| |-----------------------------------------------------------------------------| r_work (start): 0.3988 rms_B_bonded: 3.50 r_work: 0.3085 rms_B_bonded: 4.18 restraints_weight: 0.5000 r_work (final): 0.3085 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3070 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3070 r_free = 0.3070 target_work(ls_wunit_k1) = 0.088 | | occupancies: max = 1.00 min = 0.02 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3070 r_free = 0.3070 target_work(ls_wunit_k1) = 0.088 | | occupancies: max = 1.00 min = 0.02 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.3070 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8296 moved from start: 0.3556 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.161 22550 Z= 0.115 Angle : 0.599 14.767 30887 Z= 0.300 Chirality : 0.041 0.215 3575 Planarity : 0.005 0.078 3743 Dihedral : 11.765 117.881 3749 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 8.09 Ramachandran Plot: Outliers : 0.15 % Allowed : 5.53 % Favored : 94.32 % Rotamer: Outliers : 2.85 % Allowed : 33.03 % Favored : 64.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.93 % Cis-general : 0.00 % Twisted Proline : 0.93 % 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: -1.30 (0.16), residues: 2647 helix: 0.47 (0.17), residues: 955 sheet: -1.05 (0.29), residues: 312 loop : -1.83 (0.16), residues: 1380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP D 182 HIS 0.021 0.001 HIS E 33 PHE 0.022 0.001 PHE A 504 TYR 0.020 0.001 TYR E 515 ARG 0.003 0.000 ARG F 567 Details of bonding type rmsd hydrogen bonds : bond 0.04442 ( 785) hydrogen bonds : angle 4.21488 ( 2235) metal coordination : bond 0.03669 ( 32) metal coordination : angle 5.73933 ( 27) covalent geometry : bond 0.00240 (22516) covalent geometry : angle 0.57522 (30860) Misc. bond : bond 0.00116 ( 2) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 28542.90 seconds wall clock time: 498 minutes 52.70 seconds (29932.70 seconds total)