Starting phenix.real_space_refine on Sun Dec 29 17:00:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8b40_15835/12_2024/8b40_15835.cif Found real_map, /net/cci-nas-00/data/ceres_data/8b40_15835/12_2024/8b40_15835.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8b40_15835/12_2024/8b40_15835.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8b40_15835/12_2024/8b40_15835.map" model { file = "/net/cci-nas-00/data/ceres_data/8b40_15835/12_2024/8b40_15835.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8b40_15835/12_2024/8b40_15835.cif" } resolution = 4.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 22484 atoms to isotropic. 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: 4 Type Number sf(0) Gaussians S 259 5.16 5 C 25746 2.51 5 N 6447 2.21 5 O 7014 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 48 residue(s): 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 39466 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 5638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 692, 5638 Classifications: {'peptide': 692} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 7} Link IDs: {'PTRANS': 24, 'TRANS': 667} Chain breaks: 3 Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "B" Number of atoms: 5638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 692, 5638 Classifications: {'peptide': 692} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 7} Link IDs: {'PTRANS': 24, 'TRANS': 667} Chain breaks: 3 Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "C" Number of atoms: 5638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 692, 5638 Classifications: {'peptide': 692} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 7} Link IDs: {'PTRANS': 24, 'TRANS': 667} Chain breaks: 3 Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "D" Number of atoms: 5638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 692, 5638 Classifications: {'peptide': 692} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 7} Link IDs: {'PTRANS': 24, 'TRANS': 667} Chain breaks: 3 Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "E" Number of atoms: 5638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 692, 5638 Classifications: {'peptide': 692} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 7} Link IDs: {'PTRANS': 24, 'TRANS': 667} Chain breaks: 3 Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "F" Number of atoms: 5638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 692, 5638 Classifications: {'peptide': 692} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 7} Link IDs: {'PTRANS': 24, 'TRANS': 667} Chain breaks: 3 Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "G" Number of atoms: 5638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 692, 5638 Classifications: {'peptide': 692} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 7} Link IDs: {'PTRANS': 24, 'TRANS': 667} Chain breaks: 3 Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 16 Time building chain proxies: 15.90, per 1000 atoms: 0.40 Number of scatterers: 39466 At special positions: 0 Unit cell: (162.75, 162.75, 187.488, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 259 16.00 O 7014 8.00 N 6447 7.00 C 25746 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=14, symmetry=0 Simple disulfide: pdb=" SG CYS A 54 " - pdb=" SG CYS A 308 " distance=2.03 Simple disulfide: pdb=" SG CYS A 115 " - pdb=" SG CYS A 293 " distance=2.04 Simple disulfide: pdb=" SG CYS B 54 " - pdb=" SG CYS B 308 " distance=2.03 Simple disulfide: pdb=" SG CYS B 115 " - pdb=" SG CYS B 293 " distance=2.04 Simple disulfide: pdb=" SG CYS C 54 " - pdb=" SG CYS C 308 " distance=2.03 Simple disulfide: pdb=" SG CYS C 115 " - pdb=" SG CYS C 293 " distance=2.04 Simple disulfide: pdb=" SG CYS D 54 " - pdb=" SG CYS D 308 " distance=2.03 Simple disulfide: pdb=" SG CYS D 115 " - pdb=" SG CYS D 293 " distance=2.04 Simple disulfide: pdb=" SG CYS E 54 " - pdb=" SG CYS E 308 " distance=2.03 Simple disulfide: pdb=" SG CYS E 115 " - pdb=" SG CYS E 293 " distance=2.04 Simple disulfide: pdb=" SG CYS F 54 " - pdb=" SG CYS F 308 " distance=2.03 Simple disulfide: pdb=" SG CYS F 115 " - pdb=" SG CYS F 293 " distance=2.04 Simple disulfide: pdb=" SG CYS G 54 " - pdb=" SG CYS G 308 " distance=2.03 Simple disulfide: pdb=" SG CYS G 115 " - pdb=" SG CYS G 293 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 7.10 Conformation dependent library (CDL) restraints added in 3.7 seconds 9576 Ramachandran restraints generated. 4788 Oldfield, 0 Emsley, 4788 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9422 Finding SS restraints... Secondary structure from input PDB file: 210 helices and 21 sheets defined 51.8% alpha, 9.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.52 Creating SS restraints... Processing helix chain 'A' and resid 22 through 49 Processing helix chain 'A' and resid 104 through 119 Processing helix chain 'A' and resid 121 through 148 Proline residue: A 128 - end of helix removed outlier: 4.574A pdb=" N TRP A 145 " --> pdb=" O CYS A 141 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N PHE A 146 " --> pdb=" O SER A 142 " (cutoff:3.500A) Processing helix chain 'A' and resid 148 through 168 removed outlier: 4.295A pdb=" N LYS A 154 " --> pdb=" O GLY A 150 " (cutoff:3.500A) Processing helix chain 'A' and resid 168 through 176 removed outlier: 4.287A pdb=" N THR A 172 " --> pdb=" O SER A 168 " (cutoff:3.500A) Processing helix chain 'A' and resid 237 through 253 removed outlier: 4.102A pdb=" N GLU A 243 " --> pdb=" O LYS A 239 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS A 244 " --> pdb=" O ALA A 240 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU A 253 " --> pdb=" O ARG A 249 " (cutoff:3.500A) Processing helix chain 'A' and resid 256 through 287 removed outlier: 4.030A pdb=" N ALA A 282 " --> pdb=" O ALA A 278 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N SER A 285 " --> pdb=" O SER A 281 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LYS A 286 " --> pdb=" O ALA A 282 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N VAL A 287 " --> pdb=" O LEU A 283 " (cutoff:3.500A) Processing helix chain 'A' and resid 311 through 342 removed outlier: 4.782A pdb=" N LEU A 315 " --> pdb=" O THR A 311 " (cutoff:3.500A) Processing helix chain 'A' and resid 353 through 359 Processing helix chain 'A' and resid 367 through 381 Processing helix chain 'A' and resid 381 through 389 removed outlier: 4.111A pdb=" N SER A 385 " --> pdb=" O ASP A 381 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS A 386 " --> pdb=" O PRO A 382 " (cutoff:3.500A) Processing helix chain 'A' and resid 390 through 392 No H-bonds generated for 'chain 'A' and resid 390 through 392' Processing helix chain 'A' and resid 393 through 409 Processing helix chain 'A' and resid 410 through 418 Processing helix chain 'A' and resid 437 through 443 Processing helix chain 'A' and resid 460 through 466 Processing helix chain 'A' and resid 482 through 493 Processing helix chain 'A' and resid 507 through 513 removed outlier: 3.601A pdb=" N LEU A 513 " --> pdb=" O MET A 510 " (cutoff:3.500A) Processing helix chain 'A' and resid 557 through 563 removed outlier: 3.573A pdb=" N VAL A 560 " --> pdb=" O PRO A 557 " (cutoff:3.500A) Processing helix chain 'A' and resid 582 through 588 Processing helix chain 'A' and resid 607 through 611 Processing helix chain 'A' and resid 629 through 634 Processing helix chain 'A' and resid 653 through 659 Processing helix chain 'A' and resid 677 through 682 removed outlier: 4.082A pdb=" N CYS A 682 " --> pdb=" O LEU A 679 " (cutoff:3.500A) Processing helix chain 'A' and resid 699 through 705 Processing helix chain 'A' and resid 722 through 728 Processing helix chain 'A' and resid 745 through 751 Processing helix chain 'A' and resid 768 through 774 Processing helix chain 'A' and resid 785 through 791 Processing helix chain 'A' and resid 793 through 802 Processing helix chain 'B' and resid 22 through 49 Processing helix chain 'B' and resid 104 through 119 Processing helix chain 'B' and resid 121 through 148 Proline residue: B 128 - end of helix removed outlier: 4.607A pdb=" N TRP B 145 " --> pdb=" O CYS B 141 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N PHE B 146 " --> pdb=" O SER B 142 " (cutoff:3.500A) Processing helix chain 'B' and resid 148 through 168 removed outlier: 4.235A pdb=" N LYS B 154 " --> pdb=" O GLY B 150 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 176 removed outlier: 4.336A pdb=" N THR B 172 " --> pdb=" O SER B 168 " (cutoff:3.500A) Processing helix chain 'B' and resid 237 through 253 removed outlier: 3.963A pdb=" N GLU B 243 " --> pdb=" O LYS B 239 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LYS B 244 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU B 253 " --> pdb=" O ARG B 249 " (cutoff:3.500A) Processing helix chain 'B' and resid 256 through 287 removed outlier: 4.025A pdb=" N ALA B 282 " --> pdb=" O ALA B 278 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N SER B 285 " --> pdb=" O SER B 281 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS B 286 " --> pdb=" O ALA B 282 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL B 287 " --> pdb=" O LEU B 283 " (cutoff:3.500A) Processing helix chain 'B' and resid 311 through 342 removed outlier: 4.737A pdb=" N LEU B 315 " --> pdb=" O THR B 311 " (cutoff:3.500A) Processing helix chain 'B' and resid 353 through 359 Processing helix chain 'B' and resid 367 through 381 Processing helix chain 'B' and resid 381 through 389 removed outlier: 4.136A pdb=" N SER B 385 " --> pdb=" O ASP B 381 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LYS B 386 " --> pdb=" O PRO B 382 " (cutoff:3.500A) Processing helix chain 'B' and resid 390 through 392 No H-bonds generated for 'chain 'B' and resid 390 through 392' Processing helix chain 'B' and resid 393 through 409 Processing helix chain 'B' and resid 410 through 418 Processing helix chain 'B' and resid 437 through 443 Processing helix chain 'B' and resid 460 through 466 Processing helix chain 'B' and resid 482 through 493 Processing helix chain 'B' and resid 507 through 513 removed outlier: 3.582A pdb=" N LEU B 513 " --> pdb=" O MET B 510 " (cutoff:3.500A) Processing helix chain 'B' and resid 557 through 563 removed outlier: 3.539A pdb=" N VAL B 560 " --> pdb=" O PRO B 557 " (cutoff:3.500A) Processing helix chain 'B' and resid 582 through 588 Processing helix chain 'B' and resid 607 through 611 Processing helix chain 'B' and resid 629 through 634 removed outlier: 3.502A pdb=" N PHE B 633 " --> pdb=" O GLU B 629 " (cutoff:3.500A) Processing helix chain 'B' and resid 653 through 659 Processing helix chain 'B' and resid 677 through 682 removed outlier: 4.066A pdb=" N CYS B 682 " --> pdb=" O LEU B 679 " (cutoff:3.500A) Processing helix chain 'B' and resid 699 through 705 Processing helix chain 'B' and resid 722 through 728 Processing helix chain 'B' and resid 745 through 751 Processing helix chain 'B' and resid 768 through 774 Processing helix chain 'B' and resid 785 through 791 Processing helix chain 'B' and resid 793 through 802 Processing helix chain 'C' and resid 22 through 49 Processing helix chain 'C' and resid 104 through 119 Processing helix chain 'C' and resid 121 through 148 Proline residue: C 128 - end of helix removed outlier: 4.585A pdb=" N TRP C 145 " --> pdb=" O CYS C 141 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N PHE C 146 " --> pdb=" O SER C 142 " (cutoff:3.500A) Processing helix chain 'C' and resid 148 through 168 removed outlier: 4.292A pdb=" N LYS C 154 " --> pdb=" O GLY C 150 " (cutoff:3.500A) Processing helix chain 'C' and resid 168 through 176 removed outlier: 4.356A pdb=" N THR C 172 " --> pdb=" O SER C 168 " (cutoff:3.500A) Processing helix chain 'C' and resid 237 through 253 removed outlier: 3.954A pdb=" N GLU C 243 " --> pdb=" O LYS C 239 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LYS C 244 " --> pdb=" O ALA C 240 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU C 253 " --> pdb=" O ARG C 249 " (cutoff:3.500A) Processing helix chain 'C' and resid 256 through 287 removed outlier: 4.086A pdb=" N ALA C 282 " --> pdb=" O ALA C 278 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N SER C 285 " --> pdb=" O SER C 281 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LYS C 286 " --> pdb=" O ALA C 282 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL C 287 " --> pdb=" O LEU C 283 " (cutoff:3.500A) Processing helix chain 'C' and resid 311 through 342 removed outlier: 4.910A pdb=" N LEU C 315 " --> pdb=" O THR C 311 " (cutoff:3.500A) Processing helix chain 'C' and resid 353 through 359 Processing helix chain 'C' and resid 367 through 381 Processing helix chain 'C' and resid 381 through 389 removed outlier: 4.194A pdb=" N SER C 385 " --> pdb=" O ASP C 381 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS C 386 " --> pdb=" O PRO C 382 " (cutoff:3.500A) Processing helix chain 'C' and resid 390 through 392 No H-bonds generated for 'chain 'C' and resid 390 through 392' Processing helix chain 'C' and resid 393 through 409 Processing helix chain 'C' and resid 410 through 418 Processing helix chain 'C' and resid 437 through 443 Processing helix chain 'C' and resid 460 through 466 Processing helix chain 'C' and resid 482 through 493 Processing helix chain 'C' and resid 507 through 513 removed outlier: 3.521A pdb=" N LEU C 513 " --> pdb=" O MET C 510 " (cutoff:3.500A) Processing helix chain 'C' and resid 557 through 563 removed outlier: 3.648A pdb=" N VAL C 560 " --> pdb=" O PRO C 557 " (cutoff:3.500A) Processing helix chain 'C' and resid 583 through 588 removed outlier: 3.513A pdb=" N LYS C 586 " --> pdb=" O ASN C 583 " (cutoff:3.500A) Processing helix chain 'C' and resid 607 through 611 Processing helix chain 'C' and resid 629 through 634 Processing helix chain 'C' and resid 653 through 659 Processing helix chain 'C' and resid 676 through 682 removed outlier: 4.183A pdb=" N CYS C 682 " --> pdb=" O LEU C 679 " (cutoff:3.500A) Processing helix chain 'C' and resid 699 through 705 Processing helix chain 'C' and resid 722 through 728 Processing helix chain 'C' and resid 745 through 751 Processing helix chain 'C' and resid 768 through 774 removed outlier: 3.507A pdb=" N LEU C 771 " --> pdb=" O PRO C 768 " (cutoff:3.500A) Processing helix chain 'C' and resid 785 through 791 Processing helix chain 'C' and resid 793 through 802 Processing helix chain 'D' and resid 22 through 49 Processing helix chain 'D' and resid 104 through 119 Processing helix chain 'D' and resid 121 through 148 Proline residue: D 128 - end of helix removed outlier: 4.569A pdb=" N TRP D 145 " --> pdb=" O CYS D 141 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N PHE D 146 " --> pdb=" O SER D 142 " (cutoff:3.500A) Processing helix chain 'D' and resid 148 through 168 removed outlier: 4.274A pdb=" N LYS D 154 " --> pdb=" O GLY D 150 " (cutoff:3.500A) Processing helix chain 'D' and resid 168 through 176 removed outlier: 4.319A pdb=" N THR D 172 " --> pdb=" O SER D 168 " (cutoff:3.500A) Processing helix chain 'D' and resid 237 through 253 removed outlier: 4.083A pdb=" N GLU D 243 " --> pdb=" O LYS D 239 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS D 244 " --> pdb=" O ALA D 240 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU D 253 " --> pdb=" O ARG D 249 " (cutoff:3.500A) Processing helix chain 'D' and resid 256 through 287 removed outlier: 4.082A pdb=" N ALA D 282 " --> pdb=" O ALA D 278 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N SER D 285 " --> pdb=" O SER D 281 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LYS D 286 " --> pdb=" O ALA D 282 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N VAL D 287 " --> pdb=" O LEU D 283 " (cutoff:3.500A) Processing helix chain 'D' and resid 312 through 342 Processing helix chain 'D' and resid 353 through 359 Processing helix chain 'D' and resid 367 through 381 Processing helix chain 'D' and resid 381 through 389 removed outlier: 4.200A pdb=" N SER D 385 " --> pdb=" O ASP D 381 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N LYS D 386 " --> pdb=" O PRO D 382 " (cutoff:3.500A) Processing helix chain 'D' and resid 390 through 392 No H-bonds generated for 'chain 'D' and resid 390 through 392' Processing helix chain 'D' and resid 393 through 409 Processing helix chain 'D' and resid 410 through 418 Processing helix chain 'D' and resid 437 through 443 Processing helix chain 'D' and resid 460 through 466 removed outlier: 3.507A pdb=" N ILE D 463 " --> pdb=" O PRO D 460 " (cutoff:3.500A) Processing helix chain 'D' and resid 482 through 493 Processing helix chain 'D' and resid 507 through 513 removed outlier: 3.549A pdb=" N LEU D 513 " --> pdb=" O MET D 510 " (cutoff:3.500A) Processing helix chain 'D' and resid 557 through 563 removed outlier: 3.692A pdb=" N VAL D 560 " --> pdb=" O PRO D 557 " (cutoff:3.500A) Processing helix chain 'D' and resid 583 through 588 removed outlier: 3.586A pdb=" N LYS D 586 " --> pdb=" O ASN D 583 " (cutoff:3.500A) Processing helix chain 'D' and resid 607 through 611 Processing helix chain 'D' and resid 629 through 634 removed outlier: 3.622A pdb=" N PHE D 633 " --> pdb=" O GLU D 629 " (cutoff:3.500A) Processing helix chain 'D' and resid 653 through 659 Processing helix chain 'D' and resid 676 through 682 removed outlier: 4.168A pdb=" N CYS D 682 " --> pdb=" O LEU D 679 " (cutoff:3.500A) Processing helix chain 'D' and resid 699 through 705 Processing helix chain 'D' and resid 722 through 728 removed outlier: 3.658A pdb=" N CYS D 728 " --> pdb=" O LEU D 725 " (cutoff:3.500A) Processing helix chain 'D' and resid 745 through 751 Processing helix chain 'D' and resid 768 through 774 Processing helix chain 'D' and resid 785 through 791 Processing helix chain 'D' and resid 793 through 802 Processing helix chain 'E' and resid 22 through 49 Processing helix chain 'E' and resid 104 through 119 Processing helix chain 'E' and resid 121 through 148 Proline residue: E 128 - end of helix removed outlier: 4.484A pdb=" N TRP E 145 " --> pdb=" O CYS E 141 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N PHE E 146 " --> pdb=" O SER E 142 " (cutoff:3.500A) Processing helix chain 'E' and resid 148 through 168 removed outlier: 4.244A pdb=" N LYS E 154 " --> pdb=" O GLY E 150 " (cutoff:3.500A) Processing helix chain 'E' and resid 168 through 176 removed outlier: 4.297A pdb=" N THR E 172 " --> pdb=" O SER E 168 " (cutoff:3.500A) Processing helix chain 'E' and resid 237 through 253 removed outlier: 4.087A pdb=" N GLU E 243 " --> pdb=" O LYS E 239 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LYS E 244 " --> pdb=" O ALA E 240 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLU E 253 " --> pdb=" O ARG E 249 " (cutoff:3.500A) Processing helix chain 'E' and resid 256 through 285 removed outlier: 4.079A pdb=" N ALA E 282 " --> pdb=" O ALA E 278 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N SER E 285 " --> pdb=" O SER E 281 " (cutoff:3.500A) Processing helix chain 'E' and resid 311 through 342 removed outlier: 4.874A pdb=" N LEU E 315 " --> pdb=" O THR E 311 " (cutoff:3.500A) Processing helix chain 'E' and resid 353 through 359 Processing helix chain 'E' and resid 367 through 381 Processing helix chain 'E' and resid 381 through 389 removed outlier: 4.205A pdb=" N SER E 385 " --> pdb=" O ASP E 381 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N LYS E 386 " --> pdb=" O PRO E 382 " (cutoff:3.500A) Processing helix chain 'E' and resid 390 through 392 No H-bonds generated for 'chain 'E' and resid 390 through 392' Processing helix chain 'E' and resid 393 through 409 Processing helix chain 'E' and resid 410 through 418 Processing helix chain 'E' and resid 437 through 443 Processing helix chain 'E' and resid 460 through 466 removed outlier: 3.511A pdb=" N ILE E 463 " --> pdb=" O PRO E 460 " (cutoff:3.500A) Processing helix chain 'E' and resid 482 through 493 Processing helix chain 'E' and resid 507 through 513 removed outlier: 3.513A pdb=" N LEU E 513 " --> pdb=" O MET E 510 " (cutoff:3.500A) Processing helix chain 'E' and resid 557 through 563 removed outlier: 3.673A pdb=" N VAL E 560 " --> pdb=" O PRO E 557 " (cutoff:3.500A) Processing helix chain 'E' and resid 583 through 588 removed outlier: 3.554A pdb=" N LYS E 586 " --> pdb=" O ASN E 583 " (cutoff:3.500A) Processing helix chain 'E' and resid 607 through 611 Processing helix chain 'E' and resid 629 through 634 removed outlier: 3.621A pdb=" N PHE E 633 " --> pdb=" O GLU E 629 " (cutoff:3.500A) Processing helix chain 'E' and resid 653 through 659 Processing helix chain 'E' and resid 676 through 682 removed outlier: 4.226A pdb=" N CYS E 682 " --> pdb=" O LEU E 679 " (cutoff:3.500A) Processing helix chain 'E' and resid 699 through 705 Processing helix chain 'E' and resid 722 through 728 removed outlier: 3.724A pdb=" N CYS E 728 " --> pdb=" O LEU E 725 " (cutoff:3.500A) Processing helix chain 'E' and resid 745 through 751 Processing helix chain 'E' and resid 768 through 774 Processing helix chain 'E' and resid 785 through 791 Processing helix chain 'E' and resid 793 through 802 Processing helix chain 'F' and resid 22 through 50 removed outlier: 3.620A pdb=" N ASP F 50 " --> pdb=" O GLN F 46 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 119 Processing helix chain 'F' and resid 121 through 148 Proline residue: F 128 - end of helix removed outlier: 4.491A pdb=" N TRP F 145 " --> pdb=" O CYS F 141 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N PHE F 146 " --> pdb=" O SER F 142 " (cutoff:3.500A) Processing helix chain 'F' and resid 148 through 168 removed outlier: 4.315A pdb=" N LYS F 154 " --> pdb=" O GLY F 150 " (cutoff:3.500A) Processing helix chain 'F' and resid 168 through 176 removed outlier: 4.274A pdb=" N THR F 172 " --> pdb=" O SER F 168 " (cutoff:3.500A) Processing helix chain 'F' and resid 237 through 253 removed outlier: 4.133A pdb=" N GLU F 243 " --> pdb=" O LYS F 239 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS F 244 " --> pdb=" O ALA F 240 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLU F 253 " --> pdb=" O ARG F 249 " (cutoff:3.500A) Processing helix chain 'F' and resid 256 through 285 removed outlier: 4.043A pdb=" N ALA F 282 " --> pdb=" O ALA F 278 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N SER F 285 " --> pdb=" O SER F 281 " (cutoff:3.500A) Processing helix chain 'F' and resid 311 through 342 removed outlier: 4.764A pdb=" N LEU F 315 " --> pdb=" O THR F 311 " (cutoff:3.500A) Processing helix chain 'F' and resid 353 through 359 Processing helix chain 'F' and resid 367 through 381 Processing helix chain 'F' and resid 381 through 389 removed outlier: 4.211A pdb=" N SER F 385 " --> pdb=" O ASP F 381 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LYS F 386 " --> pdb=" O PRO F 382 " (cutoff:3.500A) Processing helix chain 'F' and resid 390 through 392 No H-bonds generated for 'chain 'F' and resid 390 through 392' Processing helix chain 'F' and resid 393 through 409 Processing helix chain 'F' and resid 410 through 418 Processing helix chain 'F' and resid 437 through 443 Processing helix chain 'F' and resid 460 through 466 Processing helix chain 'F' and resid 482 through 493 Processing helix chain 'F' and resid 507 through 513 removed outlier: 3.571A pdb=" N LEU F 513 " --> pdb=" O MET F 510 " (cutoff:3.500A) Processing helix chain 'F' and resid 557 through 563 removed outlier: 3.662A pdb=" N VAL F 560 " --> pdb=" O PRO F 557 " (cutoff:3.500A) Processing helix chain 'F' and resid 583 through 588 removed outlier: 3.523A pdb=" N LYS F 586 " --> pdb=" O ASN F 583 " (cutoff:3.500A) Processing helix chain 'F' and resid 607 through 611 Processing helix chain 'F' and resid 629 through 634 Processing helix chain 'F' and resid 653 through 659 Processing helix chain 'F' and resid 676 through 682 removed outlier: 4.217A pdb=" N CYS F 682 " --> pdb=" O LEU F 679 " (cutoff:3.500A) Processing helix chain 'F' and resid 699 through 705 Processing helix chain 'F' and resid 722 through 728 removed outlier: 3.619A pdb=" N CYS F 728 " --> pdb=" O LEU F 725 " (cutoff:3.500A) Processing helix chain 'F' and resid 745 through 751 Processing helix chain 'F' and resid 768 through 774 Processing helix chain 'F' and resid 785 through 791 Processing helix chain 'F' and resid 793 through 802 Processing helix chain 'G' and resid 22 through 49 Processing helix chain 'G' and resid 104 through 119 Processing helix chain 'G' and resid 121 through 148 Proline residue: G 128 - end of helix removed outlier: 4.562A pdb=" N TRP G 145 " --> pdb=" O CYS G 141 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N PHE G 146 " --> pdb=" O SER G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 148 through 168 removed outlier: 4.289A pdb=" N LYS G 154 " --> pdb=" O GLY G 150 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 176 removed outlier: 4.329A pdb=" N THR G 172 " --> pdb=" O SER G 168 " (cutoff:3.500A) Processing helix chain 'G' and resid 237 through 253 removed outlier: 4.056A pdb=" N GLU G 243 " --> pdb=" O LYS G 239 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS G 244 " --> pdb=" O ALA G 240 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLU G 253 " --> pdb=" O ARG G 249 " (cutoff:3.500A) Processing helix chain 'G' and resid 256 through 287 removed outlier: 4.044A pdb=" N ALA G 282 " --> pdb=" O ALA G 278 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N SER G 285 " --> pdb=" O SER G 281 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS G 286 " --> pdb=" O ALA G 282 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL G 287 " --> pdb=" O LEU G 283 " (cutoff:3.500A) Processing helix chain 'G' and resid 311 through 342 removed outlier: 4.853A pdb=" N LEU G 315 " --> pdb=" O THR G 311 " (cutoff:3.500A) Processing helix chain 'G' and resid 353 through 359 Processing helix chain 'G' and resid 367 through 381 Processing helix chain 'G' and resid 381 through 389 removed outlier: 4.196A pdb=" N SER G 385 " --> pdb=" O ASP G 381 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LYS G 386 " --> pdb=" O PRO G 382 " (cutoff:3.500A) Processing helix chain 'G' and resid 390 through 392 No H-bonds generated for 'chain 'G' and resid 390 through 392' Processing helix chain 'G' and resid 393 through 409 Processing helix chain 'G' and resid 410 through 418 Processing helix chain 'G' and resid 437 through 443 Processing helix chain 'G' and resid 460 through 466 Processing helix chain 'G' and resid 482 through 493 Processing helix chain 'G' and resid 507 through 513 removed outlier: 3.550A pdb=" N LEU G 513 " --> pdb=" O MET G 510 " (cutoff:3.500A) Processing helix chain 'G' and resid 557 through 563 removed outlier: 3.607A pdb=" N VAL G 560 " --> pdb=" O PRO G 557 " (cutoff:3.500A) Processing helix chain 'G' and resid 583 through 588 Processing helix chain 'G' and resid 607 through 611 Processing helix chain 'G' and resid 629 through 634 Processing helix chain 'G' and resid 653 through 659 Processing helix chain 'G' and resid 676 through 682 removed outlier: 4.143A pdb=" N CYS G 682 " --> pdb=" O LEU G 679 " (cutoff:3.500A) Processing helix chain 'G' and resid 699 through 705 Processing helix chain 'G' and resid 722 through 728 Processing helix chain 'G' and resid 745 through 751 Processing helix chain 'G' and resid 768 through 774 Processing helix chain 'G' and resid 785 through 791 Processing helix chain 'G' and resid 793 through 802 Processing sheet with id=AA1, first strand: chain 'A' and resid 52 through 56 Processing sheet with id=AA2, first strand: chain 'A' and resid 419 through 420 removed outlier: 5.941A pdb=" N LEU A 426 " --> pdb=" O SER A 448 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N LYS A 450 " --> pdb=" O LEU A 426 " (cutoff:3.500A) removed outlier: 6.019A pdb=" N LEU A 428 " --> pdb=" O LYS A 450 " (cutoff:3.500A) removed outlier: 7.566A pdb=" N GLU A 452 " --> pdb=" O LEU A 428 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU A 430 " --> pdb=" O GLU A 452 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N LEU A 449 " --> pdb=" O CYS A 473 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N HIS A 475 " --> pdb=" O LEU A 449 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N LEU A 451 " --> pdb=" O HIS A 475 " (cutoff:3.500A) removed outlier: 6.114A pdb=" N LEU A 472 " --> pdb=" O SER A 497 " (cutoff:3.500A) removed outlier: 7.902A pdb=" N LYS A 499 " --> pdb=" O LEU A 472 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N LEU A 474 " --> pdb=" O LYS A 499 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N LEU A 547 " --> pdb=" O CYS A 571 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N HIS A 573 " --> pdb=" O LEU A 547 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N ILE A 549 " --> pdb=" O HIS A 573 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N MET A 570 " --> pdb=" O GLU A 595 " (cutoff:3.500A) removed outlier: 7.751A pdb=" N VAL A 597 " --> pdb=" O MET A 570 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N VAL A 572 " --> pdb=" O VAL A 597 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU A 594 " --> pdb=" O GLU A 616 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASP A 618 " --> pdb=" O LEU A 594 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N LEU A 617 " --> pdb=" O LYS A 643 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU A 642 " --> pdb=" O ARG A 664 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N LEU A 688 " --> pdb=" O SER A 712 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N PHE A 711 " --> pdb=" O LYS A 735 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N LEU A 757 " --> pdb=" O VAL A 783 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 457 through 459 removed outlier: 6.236A pdb=" N VAL A 457 " --> pdb=" O LYS A 480 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'B' and resid 52 through 56 Processing sheet with id=AA5, first strand: chain 'B' and resid 419 through 420 removed outlier: 5.929A pdb=" N LEU B 426 " --> pdb=" O SER B 448 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N LYS B 450 " --> pdb=" O LEU B 426 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N LEU B 428 " --> pdb=" O LYS B 450 " (cutoff:3.500A) removed outlier: 7.604A pdb=" N GLU B 452 " --> pdb=" O LEU B 428 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N LEU B 430 " --> pdb=" O GLU B 452 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N LEU B 449 " --> pdb=" O CYS B 473 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N HIS B 475 " --> pdb=" O LEU B 449 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N LEU B 451 " --> pdb=" O HIS B 475 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N LEU B 547 " --> pdb=" O CYS B 571 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N HIS B 573 " --> pdb=" O LEU B 547 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ILE B 549 " --> pdb=" O HIS B 573 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N MET B 570 " --> pdb=" O GLU B 595 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N VAL B 597 " --> pdb=" O MET B 570 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N VAL B 572 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASP B 618 " --> pdb=" O LEU B 594 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N LEU B 617 " --> pdb=" O LYS B 643 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU B 642 " --> pdb=" O ARG B 664 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N LEU B 688 " --> pdb=" O SER B 712 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N PHE B 711 " --> pdb=" O LYS B 735 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N LEU B 757 " --> pdb=" O VAL B 783 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 457 through 459 removed outlier: 6.254A pdb=" N VAL B 457 " --> pdb=" O LYS B 480 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'C' and resid 52 through 56 Processing sheet with id=AA8, first strand: chain 'C' and resid 419 through 420 removed outlier: 5.861A pdb=" N LEU C 426 " --> pdb=" O SER C 448 " (cutoff:3.500A) removed outlier: 7.447A pdb=" N LYS C 450 " --> pdb=" O LEU C 426 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N LEU C 428 " --> pdb=" O LYS C 450 " (cutoff:3.500A) removed outlier: 7.565A pdb=" N GLU C 452 " --> pdb=" O LEU C 428 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N LEU C 430 " --> pdb=" O GLU C 452 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N LEU C 449 " --> pdb=" O CYS C 473 " (cutoff:3.500A) removed outlier: 7.701A pdb=" N HIS C 475 " --> pdb=" O LEU C 449 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU C 451 " --> pdb=" O HIS C 475 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N LEU C 472 " --> pdb=" O SER C 497 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N LYS C 499 " --> pdb=" O LEU C 472 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N LEU C 474 " --> pdb=" O LYS C 499 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N LEU C 496 " --> pdb=" O TYR C 520 " (cutoff:3.500A) removed outlier: 8.041A pdb=" N VAL C 522 " --> pdb=" O LEU C 496 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N VAL C 498 " --> pdb=" O VAL C 522 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N LEU C 519 " --> pdb=" O SER C 548 " (cutoff:3.500A) removed outlier: 7.960A pdb=" N LYS C 550 " --> pdb=" O LEU C 519 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N LEU C 521 " --> pdb=" O LYS C 550 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU C 595 " --> pdb=" O MET C 570 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL C 572 " --> pdb=" O GLU C 595 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASP C 618 " --> pdb=" O LEU C 594 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU C 642 " --> pdb=" O ARG C 664 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N PHE C 666 " --> pdb=" O LEU C 642 " (cutoff:3.500A) removed outlier: 7.238A pdb=" N LEU C 688 " --> pdb=" O SER C 712 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N PHE C 711 " --> pdb=" O LYS C 735 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N LEU C 757 " --> pdb=" O VAL C 783 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 457 through 459 removed outlier: 6.265A pdb=" N VAL C 457 " --> pdb=" O LYS C 480 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'D' and resid 52 through 56 Processing sheet with id=AB2, first strand: chain 'D' and resid 419 through 420 removed outlier: 3.566A pdb=" N LEU D 428 " --> pdb=" O SER D 448 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS D 450 " --> pdb=" O LEU D 428 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N LEU D 449 " --> pdb=" O CYS D 473 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N HIS D 475 " --> pdb=" O LEU D 449 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N LEU D 451 " --> pdb=" O HIS D 475 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N LEU D 472 " --> pdb=" O SER D 497 " (cutoff:3.500A) removed outlier: 7.750A pdb=" N LYS D 499 " --> pdb=" O LEU D 472 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N LEU D 474 " --> pdb=" O LYS D 499 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N LEU D 496 " --> pdb=" O TYR D 520 " (cutoff:3.500A) removed outlier: 8.036A pdb=" N VAL D 522 " --> pdb=" O LEU D 496 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N VAL D 498 " --> pdb=" O VAL D 522 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N LEU D 547 " --> pdb=" O CYS D 571 " (cutoff:3.500A) removed outlier: 7.688A pdb=" N HIS D 573 " --> pdb=" O LEU D 547 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N ILE D 549 " --> pdb=" O HIS D 573 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N MET D 570 " --> pdb=" O GLU D 593 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLU D 595 " --> pdb=" O MET D 570 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N VAL D 572 " --> pdb=" O GLU D 595 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL D 597 " --> pdb=" O VAL D 572 " (cutoff:3.500A) removed outlier: 7.141A pdb=" N LEU D 688 " --> pdb=" O SER D 712 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N PHE D 711 " --> pdb=" O LYS D 735 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LEU D 734 " --> pdb=" O ASP D 758 " (cutoff:3.500A) removed outlier: 7.353A pdb=" N LEU D 757 " --> pdb=" O VAL D 783 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 457 through 459 removed outlier: 6.197A pdb=" N VAL D 457 " --> pdb=" O LYS D 480 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'E' and resid 52 through 56 Processing sheet with id=AB5, first strand: chain 'E' and resid 419 through 420 removed outlier: 5.753A pdb=" N LEU E 426 " --> pdb=" O SER E 448 " (cutoff:3.500A) removed outlier: 7.356A pdb=" N LYS E 450 " --> pdb=" O LEU E 426 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N LEU E 428 " --> pdb=" O LYS E 450 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N GLU E 452 " --> pdb=" O LEU E 428 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N LEU E 430 " --> pdb=" O GLU E 452 " (cutoff:3.500A) removed outlier: 5.996A pdb=" N LEU E 449 " --> pdb=" O CYS E 473 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N HIS E 475 " --> pdb=" O LEU E 449 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N LEU E 451 " --> pdb=" O HIS E 475 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N LEU E 472 " --> pdb=" O SER E 497 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N LYS E 499 " --> pdb=" O LEU E 472 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N LEU E 474 " --> pdb=" O LYS E 499 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N LEU E 496 " --> pdb=" O TYR E 520 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N VAL E 522 " --> pdb=" O LEU E 496 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N VAL E 498 " --> pdb=" O VAL E 522 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N LEU E 519 " --> pdb=" O SER E 548 " (cutoff:3.500A) removed outlier: 7.825A pdb=" N LYS E 550 " --> pdb=" O LEU E 519 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N LEU E 521 " --> pdb=" O LYS E 550 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N LEU E 547 " --> pdb=" O CYS E 571 " (cutoff:3.500A) removed outlier: 7.592A pdb=" N HIS E 573 " --> pdb=" O LEU E 547 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N ILE E 549 " --> pdb=" O HIS E 573 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N MET E 570 " --> pdb=" O GLU E 593 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU E 595 " --> pdb=" O MET E 570 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N VAL E 572 " --> pdb=" O GLU E 595 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N VAL E 597 " --> pdb=" O VAL E 572 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE E 666 " --> pdb=" O LEU E 642 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N LEU E 688 " --> pdb=" O SER E 712 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N PHE E 711 " --> pdb=" O LYS E 735 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N LEU E 734 " --> pdb=" O ASP E 758 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N LEU E 757 " --> pdb=" O VAL E 783 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 457 through 459 removed outlier: 6.188A pdb=" N VAL E 457 " --> pdb=" O LYS E 480 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'F' and resid 52 through 56 Processing sheet with id=AB8, first strand: chain 'F' and resid 419 through 420 removed outlier: 5.793A pdb=" N LEU F 426 " --> pdb=" O SER F 448 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N LYS F 450 " --> pdb=" O LEU F 426 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N LEU F 428 " --> pdb=" O LYS F 450 " (cutoff:3.500A) removed outlier: 7.547A pdb=" N GLU F 452 " --> pdb=" O LEU F 428 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N LEU F 430 " --> pdb=" O GLU F 452 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N LEU F 449 " --> pdb=" O CYS F 473 " (cutoff:3.500A) removed outlier: 7.600A pdb=" N HIS F 475 " --> pdb=" O LEU F 449 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N LEU F 451 " --> pdb=" O HIS F 475 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N LEU F 472 " --> pdb=" O SER F 497 " (cutoff:3.500A) removed outlier: 7.770A pdb=" N LYS F 499 " --> pdb=" O LEU F 472 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N LEU F 474 " --> pdb=" O LYS F 499 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LEU F 496 " --> pdb=" O TYR F 520 " (cutoff:3.500A) removed outlier: 8.136A pdb=" N VAL F 522 " --> pdb=" O LEU F 496 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N VAL F 498 " --> pdb=" O VAL F 522 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N LEU F 547 " --> pdb=" O CYS F 571 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N HIS F 573 " --> pdb=" O LEU F 547 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N ILE F 549 " --> pdb=" O HIS F 573 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N MET F 570 " --> pdb=" O GLU F 593 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLU F 595 " --> pdb=" O MET F 570 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL F 572 " --> pdb=" O GLU F 595 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL F 597 " --> pdb=" O VAL F 572 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU F 642 " --> pdb=" O ARG F 664 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N LEU F 688 " --> pdb=" O SER F 712 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N PHE F 711 " --> pdb=" O LYS F 735 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N LEU F 757 " --> pdb=" O VAL F 783 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 457 through 459 removed outlier: 6.229A pdb=" N VAL F 457 " --> pdb=" O LYS F 480 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB9 Processing sheet with id=AC1, first strand: chain 'G' and resid 52 through 56 Processing sheet with id=AC2, first strand: chain 'G' and resid 419 through 420 removed outlier: 5.871A pdb=" N LEU G 426 " --> pdb=" O SER G 448 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N LYS G 450 " --> pdb=" O LEU G 426 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N LEU G 428 " --> pdb=" O LYS G 450 " (cutoff:3.500A) removed outlier: 7.597A pdb=" N GLU G 452 " --> pdb=" O LEU G 428 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N LEU G 430 " --> pdb=" O GLU G 452 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N LEU G 449 " --> pdb=" O CYS G 473 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N HIS G 475 " --> pdb=" O LEU G 449 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N LEU G 451 " --> pdb=" O HIS G 475 " (cutoff:3.500A) removed outlier: 6.030A pdb=" N LEU G 472 " --> pdb=" O SER G 497 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N LYS G 499 " --> pdb=" O LEU G 472 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N LEU G 474 " --> pdb=" O LYS G 499 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N LEU G 519 " --> pdb=" O SER G 548 " (cutoff:3.500A) removed outlier: 7.917A pdb=" N LYS G 550 " --> pdb=" O LEU G 519 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N LEU G 521 " --> pdb=" O LYS G 550 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N LEU G 547 " --> pdb=" O CYS G 571 " (cutoff:3.500A) removed outlier: 7.649A pdb=" N HIS G 573 " --> pdb=" O LEU G 547 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N ILE G 549 " --> pdb=" O HIS G 573 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU G 595 " --> pdb=" O MET G 570 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL G 572 " --> pdb=" O GLU G 595 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP G 618 " --> pdb=" O LEU G 594 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU G 642 " --> pdb=" O ARG G 664 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N LEU G 688 " --> pdb=" O SER G 712 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N PHE G 711 " --> pdb=" O LYS G 735 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N LEU G 757 " --> pdb=" O VAL G 783 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 457 through 459 removed outlier: 6.255A pdb=" N VAL G 457 " --> pdb=" O LYS G 480 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC3 1779 hydrogen bonds defined for protein. 4461 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 13.64 Time building geometry restraints manager: 8.49 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 12243 1.34 - 1.46: 9119 1.46 - 1.58: 18580 1.58 - 1.70: 0 1.70 - 1.81: 392 Bond restraints: 40334 Sorted by residual: bond pdb=" CA ILE G 443 " pdb=" CB ILE G 443 " ideal model delta sigma weight residual 1.540 1.526 0.014 1.36e-02 5.41e+03 1.02e+00 bond pdb=" CA ILE E 443 " pdb=" CB ILE E 443 " ideal model delta sigma weight residual 1.540 1.527 0.014 1.36e-02 5.41e+03 9.89e-01 bond pdb=" CA ILE C 443 " pdb=" CB ILE C 443 " ideal model delta sigma weight residual 1.540 1.527 0.013 1.36e-02 5.41e+03 9.83e-01 bond pdb=" CA ILE B 443 " pdb=" CB ILE B 443 " ideal model delta sigma weight residual 1.540 1.527 0.013 1.36e-02 5.41e+03 9.73e-01 bond pdb=" N PRO D 699 " pdb=" CA PRO D 699 " ideal model delta sigma weight residual 1.457 1.468 -0.011 1.31e-02 5.83e+03 7.55e-01 ... (remaining 40329 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.42: 53480 1.42 - 2.84: 860 2.84 - 4.26: 133 4.26 - 5.68: 39 5.68 - 7.10: 11 Bond angle restraints: 54523 Sorted by residual: angle pdb=" N TYR G 343 " pdb=" CA TYR G 343 " pdb=" C TYR G 343 " ideal model delta sigma weight residual 114.62 109.88 4.74 1.14e+00 7.69e-01 1.73e+01 angle pdb=" N TYR F 343 " pdb=" CA TYR F 343 " pdb=" C TYR F 343 " ideal model delta sigma weight residual 114.62 109.93 4.69 1.14e+00 7.69e-01 1.70e+01 angle pdb=" N TYR C 343 " pdb=" CA TYR C 343 " pdb=" C TYR C 343 " ideal model delta sigma weight residual 114.75 109.90 4.85 1.26e+00 6.30e-01 1.48e+01 angle pdb=" N TYR D 343 " pdb=" CA TYR D 343 " pdb=" C TYR D 343 " ideal model delta sigma weight residual 114.75 110.14 4.61 1.26e+00 6.30e-01 1.34e+01 angle pdb=" N TYR E 343 " pdb=" CA TYR E 343 " pdb=" C TYR E 343 " ideal model delta sigma weight residual 114.75 110.43 4.32 1.26e+00 6.30e-01 1.18e+01 ... (remaining 54518 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.84: 22463 13.84 - 27.67: 1480 27.67 - 41.51: 420 41.51 - 55.34: 82 55.34 - 69.18: 27 Dihedral angle restraints: 24472 sinusoidal: 10038 harmonic: 14434 Sorted by residual: dihedral pdb=" CA MET C 312 " pdb=" C MET C 312 " pdb=" N ALA C 313 " pdb=" CA ALA C 313 " ideal model delta harmonic sigma weight residual -180.00 -161.44 -18.56 0 5.00e+00 4.00e-02 1.38e+01 dihedral pdb=" CA MET D 312 " pdb=" C MET D 312 " pdb=" N ALA D 313 " pdb=" CA ALA D 313 " ideal model delta harmonic sigma weight residual 180.00 -161.85 -18.15 0 5.00e+00 4.00e-02 1.32e+01 dihedral pdb=" CA HIS D 310 " pdb=" C HIS D 310 " pdb=" N THR D 311 " pdb=" CA THR D 311 " ideal model delta harmonic sigma weight residual 180.00 -162.15 -17.85 0 5.00e+00 4.00e-02 1.27e+01 ... (remaining 24469 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 3659 0.027 - 0.054: 1763 0.054 - 0.080: 515 0.080 - 0.107: 266 0.107 - 0.134: 69 Chirality restraints: 6272 Sorted by residual: chirality pdb=" CA TYR E 279 " pdb=" N TYR E 279 " pdb=" C TYR E 279 " pdb=" CB TYR E 279 " both_signs ideal model delta sigma weight residual False 2.51 2.38 0.13 2.00e-01 2.50e+01 4.48e-01 chirality pdb=" CA TYR D 279 " pdb=" N TYR D 279 " pdb=" C TYR D 279 " pdb=" CB TYR D 279 " both_signs ideal model delta sigma weight residual False 2.51 2.38 0.13 2.00e-01 2.50e+01 4.33e-01 chirality pdb=" CA TYR G 279 " pdb=" N TYR G 279 " pdb=" C TYR G 279 " pdb=" CB TYR G 279 " both_signs ideal model delta sigma weight residual False 2.51 2.38 0.13 2.00e-01 2.50e+01 4.22e-01 ... (remaining 6269 not shown) Planarity restraints: 6727 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHE D 321 " 0.008 2.00e-02 2.50e+03 1.64e-02 2.70e+00 pdb=" C PHE D 321 " -0.028 2.00e-02 2.50e+03 pdb=" O PHE D 321 " 0.011 2.00e-02 2.50e+03 pdb=" N CYS D 322 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE C 321 " 0.008 2.00e-02 2.50e+03 1.63e-02 2.64e+00 pdb=" C PHE C 321 " -0.028 2.00e-02 2.50e+03 pdb=" O PHE C 321 " 0.011 2.00e-02 2.50e+03 pdb=" N CYS C 322 " 0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE F 321 " -0.008 2.00e-02 2.50e+03 1.62e-02 2.64e+00 pdb=" C PHE F 321 " 0.028 2.00e-02 2.50e+03 pdb=" O PHE F 321 " -0.011 2.00e-02 2.50e+03 pdb=" N CYS F 322 " -0.009 2.00e-02 2.50e+03 ... (remaining 6724 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 911 2.70 - 3.25: 41072 3.25 - 3.80: 66013 3.80 - 4.35: 85278 4.35 - 4.90: 137579 Nonbonded interactions: 330853 Sorted by model distance: nonbonded pdb=" O ARG G 637 " pdb=" OG SER G 661 " model vdw 2.149 3.040 nonbonded pdb=" O ARG F 637 " pdb=" OG SER F 661 " model vdw 2.153 3.040 nonbonded pdb=" O ARG C 637 " pdb=" OG SER C 661 " model vdw 2.153 3.040 nonbonded pdb=" O ARG A 637 " pdb=" OG SER A 661 " model vdw 2.169 3.040 nonbonded pdb=" OD2 ASP A 104 " pdb=" OH TYR B 108 " model vdw 2.176 3.040 ... (remaining 330848 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' } Set up NCS constraints Number of NCS constrained groups: 1 pdb_interpretation.ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' } Set refine NCS operators NCS operators will be refined. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.730 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.340 Construct map_model_manager: 0.040 Extract box with map and model: 1.270 Check model and map are aligned: 0.260 Set scattering table: 0.310 Process input model: 65.820 Find NCS groups from input model: 1.320 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.020 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 73.420 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7010 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 : 0.002 0.026 40334 Z= 0.139 Angle : 0.495 7.096 54523 Z= 0.277 Chirality : 0.037 0.134 6272 Planarity : 0.004 0.029 6727 Dihedral : 10.449 69.175 15008 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 11.85 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.24 % Favored : 95.74 % Rotamer: Outliers : 4.31 % Allowed : 7.54 % Favored : 88.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.38 (0.13), residues: 4788 helix: 0.31 (0.12), residues: 2268 sheet: -1.19 (0.20), residues: 700 loop : -0.37 (0.15), residues: 1820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 24 HIS 0.003 0.001 HIS B 375 PHE 0.011 0.001 PHE C 372 TYR 0.023 0.001 TYR E 279 ARG 0.002 0.000 ARG C 603 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9576 Ramachandran restraints generated. 4788 Oldfield, 0 Emsley, 4788 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9576 Ramachandran restraints generated. 4788 Oldfield, 0 Emsley, 4788 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 94 time to evaluate : 0.497 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 139 MET cc_start: 0.9017 (mmm) cc_final: 0.8579 (tmm) REVERT: A 384 TYR cc_start: 0.7191 (OUTLIER) cc_final: 0.6147 (m-10) REVERT: A 469 LEU cc_start: 0.9502 (tp) cc_final: 0.8697 (mp) REVERT: A 474 LEU cc_start: 0.9493 (mt) cc_final: 0.9279 (tt) REVERT: A 481 ILE cc_start: 0.7159 (OUTLIER) cc_final: 0.6487 (pp) REVERT: A 493 LEU cc_start: 0.9172 (tp) cc_final: 0.8916 (tp) REVERT: A 520 TYR cc_start: 0.8791 (m-80) cc_final: 0.8343 (m-80) REVERT: A 521 LEU cc_start: 0.8845 (mm) cc_final: 0.8257 (tt) REVERT: A 588 MET cc_start: -0.0963 (mmt) cc_final: -0.2057 (mmt) outliers start: 29 outliers final: 4 residues processed: 119 average time/residue: 0.1429 time to fit residues: 22.2517 Evaluate side-chains 63 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 57 time to evaluate : 0.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 407 optimal weight: 7.9990 chunk 366 optimal weight: 0.9980 chunk 203 optimal weight: 3.9990 chunk 125 optimal weight: 1.9990 chunk 246 optimal weight: 8.9990 chunk 195 optimal weight: 4.9990 chunk 378 optimal weight: 5.9990 chunk 146 optimal weight: 2.9990 chunk 230 optimal weight: 10.0000 chunk 281 optimal weight: 0.2980 chunk 438 optimal weight: 4.9990 overall best weight: 2.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 49 GLN B 356 GLN B 375 HIS B 482 HIS B 573 HIS B 635 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6932 moved from start: 0.4217 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 40334 Z= 0.215 Angle : 0.645 8.109 54523 Z= 0.333 Chirality : 0.044 0.272 6272 Planarity : 0.004 0.031 6727 Dihedral : 4.437 22.866 5173 Min Nonbonded Distance : 2.341 Molprobity Statistics. All-atom Clashscore : 13.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.53 % Favored : 95.47 % Rotamer: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.34 (0.13), residues: 4788 helix: 0.53 (0.12), residues: 2338 sheet: -1.26 (0.20), residues: 707 loop : -0.61 (0.15), residues: 1743 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP F 645 HIS 0.008 0.001 HIS E 482 PHE 0.011 0.002 PHE F 764 TYR 0.021 0.001 TYR C 279 ARG 0.005 0.000 ARG B 387 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 77 time to evaluate : 0.516 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 139 MET cc_start: 0.9226 (mmm) cc_final: 0.8676 (tmm) REVERT: B 474 LEU cc_start: 0.9580 (mt) cc_final: 0.9344 (tt) REVERT: B 519 LEU cc_start: 0.9654 (mt) cc_final: 0.9407 (mt) REVERT: B 520 TYR cc_start: 0.8742 (m-80) cc_final: 0.8422 (m-80) REVERT: B 521 LEU cc_start: 0.9219 (mm) cc_final: 0.8933 (tt) REVERT: B 538 LEU cc_start: 0.8665 (mt) cc_final: 0.8427 (mt) REVERT: B 588 MET cc_start: -0.2841 (mmt) cc_final: -0.3284 (mmt) outliers start: 0 outliers final: 0 residues processed: 77 average time/residue: 0.1364 time to fit residues: 14.2175 Evaluate side-chains 53 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 53 time to evaluate : 0.551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 243 optimal weight: 0.7980 chunk 136 optimal weight: 0.8980 chunk 365 optimal weight: 0.0000 chunk 298 optimal weight: 8.9990 chunk 120 optimal weight: 0.0470 chunk 439 optimal weight: 0.0170 chunk 474 optimal weight: 0.5980 chunk 391 optimal weight: 0.0970 chunk 435 optimal weight: 0.6980 chunk 149 optimal weight: 0.7980 chunk 352 optimal weight: 1.9990 overall best weight: 0.1518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 356 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6864 moved from start: 0.4571 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 40334 Z= 0.169 Angle : 0.616 7.281 54523 Z= 0.314 Chirality : 0.042 0.173 6272 Planarity : 0.004 0.034 6727 Dihedral : 4.440 25.148 5173 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 12.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.24 % Favored : 95.76 % Rotamer: Outliers : 0.00 % Allowed : 2.34 % Favored : 97.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.58 (0.12), residues: 4788 helix: 0.32 (0.11), residues: 2324 sheet: -1.10 (0.21), residues: 693 loop : -0.85 (0.14), residues: 1771 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 645 HIS 0.003 0.001 HIS E 598 PHE 0.022 0.001 PHE F 326 TYR 0.026 0.001 TYR A 108 ARG 0.003 0.000 ARG D 504 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 70 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 70 time to evaluate : 0.495 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 35 MET cc_start: 0.8134 (mmt) cc_final: 0.7490 (mmt) REVERT: B 139 MET cc_start: 0.9110 (mmm) cc_final: 0.8643 (tmm) REVERT: B 459 ILE cc_start: 0.8833 (mt) cc_final: 0.8626 (mt) REVERT: B 474 LEU cc_start: 0.9565 (mt) cc_final: 0.9296 (tt) REVERT: B 519 LEU cc_start: 0.9654 (mt) cc_final: 0.9359 (mt) REVERT: B 520 TYR cc_start: 0.8726 (m-80) cc_final: 0.8402 (m-80) REVERT: B 521 LEU cc_start: 0.9180 (mm) cc_final: 0.8918 (tt) REVERT: B 538 LEU cc_start: 0.8614 (mt) cc_final: 0.8376 (mt) outliers start: 0 outliers final: 0 residues processed: 70 average time/residue: 0.1370 time to fit residues: 13.0077 Evaluate side-chains 51 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 51 time to evaluate : 0.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 434 optimal weight: 3.9990 chunk 330 optimal weight: 9.9990 chunk 228 optimal weight: 3.9990 chunk 48 optimal weight: 3.9990 chunk 209 optimal weight: 5.9990 chunk 295 optimal weight: 0.5980 chunk 440 optimal weight: 2.9990 chunk 466 optimal weight: 6.9990 chunk 230 optimal weight: 8.9990 chunk 417 optimal weight: 0.6980 chunk 125 optimal weight: 10.0000 overall best weight: 2.4586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 475 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6960 moved from start: 0.4751 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 40334 Z= 0.192 Angle : 0.608 8.735 54523 Z= 0.310 Chirality : 0.044 0.426 6272 Planarity : 0.004 0.046 6727 Dihedral : 4.512 22.802 5173 Min Nonbonded Distance : 2.361 Molprobity Statistics. All-atom Clashscore : 15.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.82 % Favored : 95.18 % Rotamer: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.12), residues: 4788 helix: 0.39 (0.11), residues: 2296 sheet: -1.47 (0.21), residues: 651 loop : -1.03 (0.14), residues: 1841 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 645 HIS 0.007 0.001 HIS C 482 PHE 0.019 0.001 PHE C 110 TYR 0.009 0.001 TYR E 330 ARG 0.004 0.000 ARG A 504 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 59 time to evaluate : 0.543 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 35 MET cc_start: 0.8226 (mmt) cc_final: 0.7610 (mmt) REVERT: B 139 MET cc_start: 0.9220 (mmm) cc_final: 0.8665 (tmm) REVERT: B 474 LEU cc_start: 0.9585 (mt) cc_final: 0.9342 (tt) REVERT: B 493 LEU cc_start: 0.9271 (tp) cc_final: 0.8991 (tp) REVERT: B 519 LEU cc_start: 0.9660 (mt) cc_final: 0.9352 (mt) REVERT: B 520 TYR cc_start: 0.8741 (m-80) cc_final: 0.8397 (m-80) REVERT: B 521 LEU cc_start: 0.9138 (mm) cc_final: 0.8847 (tt) REVERT: B 538 LEU cc_start: 0.8691 (mt) cc_final: 0.8477 (mt) outliers start: 0 outliers final: 0 residues processed: 59 average time/residue: 0.1338 time to fit residues: 10.9744 Evaluate side-chains 44 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 44 time to evaluate : 0.507 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 388 optimal weight: 0.0980 chunk 265 optimal weight: 0.4980 chunk 6 optimal weight: 2.9990 chunk 347 optimal weight: 6.9990 chunk 192 optimal weight: 0.0010 chunk 398 optimal weight: 7.9990 chunk 322 optimal weight: 0.0000 chunk 0 optimal weight: 10.0000 chunk 238 optimal weight: 9.9990 chunk 419 optimal weight: 0.9980 chunk 117 optimal weight: 9.9990 overall best weight: 0.3190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6884 moved from start: 0.4908 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 40334 Z= 0.146 Angle : 0.581 7.561 54523 Z= 0.294 Chirality : 0.042 0.293 6272 Planarity : 0.003 0.039 6727 Dihedral : 4.394 23.677 5173 Min Nonbonded Distance : 2.459 Molprobity Statistics. All-atom Clashscore : 12.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.97 % Favored : 95.03 % Rotamer: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.12), residues: 4788 helix: 0.36 (0.11), residues: 2275 sheet: -1.48 (0.21), residues: 658 loop : -0.99 (0.14), residues: 1855 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP F 645 HIS 0.011 0.001 HIS B 598 PHE 0.006 0.001 PHE B 633 TYR 0.012 0.001 TYR A 279 ARG 0.007 0.000 ARG B 504 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 58 time to evaluate : 0.506 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 35 MET cc_start: 0.8101 (mmt) cc_final: 0.7471 (mmt) REVERT: B 139 MET cc_start: 0.9114 (mmm) cc_final: 0.8625 (tmm) REVERT: B 469 LEU cc_start: 0.9455 (tp) cc_final: 0.8855 (mp) REVERT: B 474 LEU cc_start: 0.9580 (mt) cc_final: 0.9304 (tt) REVERT: B 493 LEU cc_start: 0.9113 (tp) cc_final: 0.8784 (tp) REVERT: B 519 LEU cc_start: 0.9658 (mt) cc_final: 0.9297 (mt) REVERT: B 520 TYR cc_start: 0.8721 (m-80) cc_final: 0.8379 (m-80) REVERT: B 521 LEU cc_start: 0.9073 (mm) cc_final: 0.8803 (tt) outliers start: 0 outliers final: 0 residues processed: 58 average time/residue: 0.1335 time to fit residues: 10.7385 Evaluate side-chains 49 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 49 time to evaluate : 0.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 157 optimal weight: 1.9990 chunk 420 optimal weight: 0.7980 chunk 92 optimal weight: 8.9990 chunk 274 optimal weight: 10.0000 chunk 115 optimal weight: 0.6980 chunk 467 optimal weight: 3.9990 chunk 387 optimal weight: 6.9990 chunk 216 optimal weight: 2.9990 chunk 38 optimal weight: 0.0370 chunk 154 optimal weight: 1.9990 chunk 245 optimal weight: 2.9990 overall best weight: 1.1062 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6900 moved from start: 0.4995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 40334 Z= 0.150 Angle : 0.578 8.116 54523 Z= 0.292 Chirality : 0.042 0.323 6272 Planarity : 0.003 0.028 6727 Dihedral : 4.319 22.718 5173 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 13.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.97 % Favored : 95.03 % Rotamer: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.12), residues: 4788 helix: 0.34 (0.11), residues: 2275 sheet: -1.36 (0.22), residues: 651 loop : -1.01 (0.14), residues: 1862 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 645 HIS 0.004 0.001 HIS E 598 PHE 0.020 0.001 PHE C 326 TYR 0.016 0.001 TYR B 279 ARG 0.004 0.000 ARG F 504 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 56 time to evaluate : 0.502 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 35 MET cc_start: 0.8086 (mmt) cc_final: 0.7530 (mmt) REVERT: B 139 MET cc_start: 0.9120 (mmm) cc_final: 0.8647 (tmm) REVERT: B 474 LEU cc_start: 0.9607 (mt) cc_final: 0.9329 (tt) REVERT: B 493 LEU cc_start: 0.9199 (tp) cc_final: 0.8890 (tp) REVERT: B 503 MET cc_start: 0.0772 (tpt) cc_final: 0.0567 (tpt) REVERT: B 519 LEU cc_start: 0.9656 (mt) cc_final: 0.9327 (mt) REVERT: B 520 TYR cc_start: 0.8726 (m-80) cc_final: 0.8375 (m-80) REVERT: B 521 LEU cc_start: 0.9103 (mm) cc_final: 0.8818 (tt) REVERT: B 538 LEU cc_start: 0.8741 (mt) cc_final: 0.8498 (mt) outliers start: 0 outliers final: 0 residues processed: 56 average time/residue: 0.1485 time to fit residues: 11.5026 Evaluate side-chains 46 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 46 time to evaluate : 0.505 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 450 optimal weight: 1.9990 chunk 52 optimal weight: 8.9990 chunk 266 optimal weight: 0.8980 chunk 341 optimal weight: 10.0000 chunk 264 optimal weight: 0.8980 chunk 393 optimal weight: 0.0670 chunk 260 optimal weight: 6.9990 chunk 465 optimal weight: 0.2980 chunk 291 optimal weight: 8.9990 chunk 283 optimal weight: 0.0980 chunk 214 optimal weight: 0.0870 overall best weight: 0.2896 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 622 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6850 moved from start: 0.5171 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 40334 Z= 0.138 Angle : 0.575 8.308 54523 Z= 0.290 Chirality : 0.042 0.262 6272 Planarity : 0.003 0.024 6727 Dihedral : 4.234 22.747 5173 Min Nonbonded Distance : 2.608 Molprobity Statistics. All-atom Clashscore : 11.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Rotamer: Outliers : 0.00 % Allowed : 0.78 % Favored : 99.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.74 (0.12), residues: 4788 helix: 0.29 (0.11), residues: 2247 sheet: -1.28 (0.22), residues: 651 loop : -1.00 (0.14), residues: 1890 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 645 HIS 0.003 0.001 HIS E 598 PHE 0.012 0.001 PHE E 633 TYR 0.020 0.001 TYR E 279 ARG 0.003 0.000 ARG A 603 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 59 time to evaluate : 0.566 Fit side-chains revert: symmetry clash REVERT: B 35 MET cc_start: 0.8023 (mmt) cc_final: 0.7498 (mmt) REVERT: B 139 MET cc_start: 0.9062 (mmm) cc_final: 0.8674 (tmm) REVERT: B 469 LEU cc_start: 0.9422 (tp) cc_final: 0.9144 (mm) REVERT: B 474 LEU cc_start: 0.9601 (mt) cc_final: 0.9318 (tt) REVERT: B 493 LEU cc_start: 0.9174 (tp) cc_final: 0.8865 (tp) REVERT: B 519 LEU cc_start: 0.9663 (mt) cc_final: 0.9354 (mt) REVERT: B 520 TYR cc_start: 0.8712 (m-80) cc_final: 0.8356 (m-80) REVERT: B 521 LEU cc_start: 0.9084 (mm) cc_final: 0.8805 (tt) REVERT: B 538 LEU cc_start: 0.8723 (mt) cc_final: 0.8478 (mt) REVERT: B 602 GLU cc_start: 0.8768 (tp30) cc_final: 0.8549 (tp30) outliers start: 0 outliers final: 0 residues processed: 59 average time/residue: 0.1434 time to fit residues: 11.5357 Evaluate side-chains 49 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 49 time to evaluate : 0.509 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 288 optimal weight: 9.9990 chunk 185 optimal weight: 3.9990 chunk 278 optimal weight: 5.9990 chunk 140 optimal weight: 4.9990 chunk 91 optimal weight: 1.9990 chunk 90 optimal weight: 1.9990 chunk 295 optimal weight: 2.9990 chunk 317 optimal weight: 10.0000 chunk 230 optimal weight: 9.9990 chunk 43 optimal weight: 0.8980 chunk 365 optimal weight: 4.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 622 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6935 moved from start: 0.5392 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 40334 Z= 0.196 Angle : 0.613 9.807 54523 Z= 0.307 Chirality : 0.042 0.218 6272 Planarity : 0.004 0.056 6727 Dihedral : 4.337 21.478 5173 Min Nonbonded Distance : 2.582 Molprobity Statistics. All-atom Clashscore : 15.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.70 % Favored : 94.30 % Rotamer: Outliers : 0.00 % Allowed : 0.47 % Favored : 99.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.78 (0.13), residues: 4788 helix: 0.19 (0.11), residues: 2233 sheet: -1.34 (0.21), residues: 693 loop : -0.89 (0.15), residues: 1862 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP C 145 HIS 0.004 0.001 HIS A 598 PHE 0.033 0.002 PHE F 388 TYR 0.017 0.001 TYR E 279 ARG 0.012 0.001 ARG F 696 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 51 time to evaluate : 0.500 Fit side-chains REVERT: B 35 MET cc_start: 0.8110 (mmt) cc_final: 0.7546 (mmt) REVERT: B 139 MET cc_start: 0.9196 (mmm) cc_final: 0.8677 (tmm) REVERT: B 469 LEU cc_start: 0.9464 (tp) cc_final: 0.9189 (mm) REVERT: B 474 LEU cc_start: 0.9618 (mt) cc_final: 0.9376 (tt) REVERT: B 519 LEU cc_start: 0.9667 (mt) cc_final: 0.9369 (mt) REVERT: B 520 TYR cc_start: 0.8719 (m-80) cc_final: 0.8363 (m-80) REVERT: B 521 LEU cc_start: 0.9122 (mm) cc_final: 0.8850 (tt) REVERT: B 538 LEU cc_start: 0.8739 (mt) cc_final: 0.8497 (mt) outliers start: 0 outliers final: 0 residues processed: 51 average time/residue: 0.1175 time to fit residues: 8.7745 Evaluate side-chains 46 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 46 time to evaluate : 0.499 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 423 optimal weight: 5.9990 chunk 445 optimal weight: 10.0000 chunk 406 optimal weight: 0.9980 chunk 433 optimal weight: 2.9990 chunk 261 optimal weight: 10.0000 chunk 188 optimal weight: 8.9990 chunk 340 optimal weight: 30.0000 chunk 133 optimal weight: 9.9990 chunk 392 optimal weight: 0.6980 chunk 410 optimal weight: 8.9990 chunk 432 optimal weight: 4.9990 overall best weight: 3.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 475 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7010 moved from start: 0.5464 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 40334 Z= 0.221 Angle : 0.634 10.682 54523 Z= 0.321 Chirality : 0.043 0.269 6272 Planarity : 0.004 0.038 6727 Dihedral : 4.567 22.206 5173 Min Nonbonded Distance : 2.577 Molprobity Statistics. All-atom Clashscore : 17.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.14 % Favored : 93.86 % Rotamer: Outliers : 0.00 % Allowed : 0.94 % Favored : 99.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.77 (0.12), residues: 4788 helix: 0.18 (0.11), residues: 2191 sheet: -1.26 (0.22), residues: 630 loop : -0.91 (0.14), residues: 1967 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP E 145 HIS 0.007 0.001 HIS E 121 PHE 0.037 0.002 PHE F 273 TYR 0.020 0.001 TYR G 279 ARG 0.011 0.001 ARG G 696 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 50 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 50 time to evaluate : 0.523 Fit side-chains REVERT: B 35 MET cc_start: 0.8098 (mmt) cc_final: 0.7570 (mmt) REVERT: B 139 MET cc_start: 0.9182 (mmm) cc_final: 0.8702 (tmm) REVERT: B 326 PHE cc_start: 0.9023 (m-80) cc_final: 0.8785 (m-80) REVERT: B 469 LEU cc_start: 0.9453 (tp) cc_final: 0.9136 (mm) REVERT: B 474 LEU cc_start: 0.9649 (mt) cc_final: 0.9413 (tt) REVERT: B 493 LEU cc_start: 0.9172 (tp) cc_final: 0.8950 (tp) REVERT: B 519 LEU cc_start: 0.9672 (mt) cc_final: 0.9363 (mt) REVERT: B 520 TYR cc_start: 0.8739 (m-80) cc_final: 0.8391 (m-80) REVERT: B 521 LEU cc_start: 0.9149 (mm) cc_final: 0.8864 (tt) REVERT: B 538 LEU cc_start: 0.8755 (mt) cc_final: 0.8522 (mt) outliers start: 0 outliers final: 0 residues processed: 50 average time/residue: 0.1205 time to fit residues: 8.7432 Evaluate side-chains 46 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 46 time to evaluate : 0.501 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 284 optimal weight: 5.9990 chunk 458 optimal weight: 7.9990 chunk 279 optimal weight: 1.9990 chunk 217 optimal weight: 1.9990 chunk 318 optimal weight: 3.9990 chunk 481 optimal weight: 0.3980 chunk 442 optimal weight: 8.9990 chunk 383 optimal weight: 0.9980 chunk 39 optimal weight: 2.9990 chunk 295 optimal weight: 3.9990 chunk 234 optimal weight: 3.9990 overall best weight: 1.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6959 moved from start: 0.5550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 40334 Z= 0.167 Angle : 0.614 10.128 54523 Z= 0.305 Chirality : 0.042 0.235 6272 Planarity : 0.004 0.057 6727 Dihedral : 4.447 22.456 5173 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 15.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.14 % Favored : 93.86 % Rotamer: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.80 (0.12), residues: 4788 helix: 0.24 (0.11), residues: 2184 sheet: -1.30 (0.22), residues: 630 loop : -1.03 (0.14), residues: 1974 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP C 145 HIS 0.004 0.001 HIS E 121 PHE 0.026 0.002 PHE E 273 TYR 0.021 0.001 TYR E 279 ARG 0.013 0.001 ARG D 504 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8208 Ramachandran restraints generated. 4104 Oldfield, 0 Emsley, 4104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 51 time to evaluate : 0.499 Fit side-chains REVERT: B 35 MET cc_start: 0.8040 (mmt) cc_final: 0.7564 (mmt) REVERT: B 139 MET cc_start: 0.9192 (mmm) cc_final: 0.8691 (tmm) REVERT: B 326 PHE cc_start: 0.9003 (m-80) cc_final: 0.8766 (m-80) REVERT: B 469 LEU cc_start: 0.9456 (tp) cc_final: 0.9139 (mm) REVERT: B 474 LEU cc_start: 0.9636 (mt) cc_final: 0.9394 (tt) REVERT: B 493 LEU cc_start: 0.9190 (tp) cc_final: 0.8853 (tp) REVERT: B 519 LEU cc_start: 0.9665 (mt) cc_final: 0.9379 (mt) REVERT: B 520 TYR cc_start: 0.8740 (m-80) cc_final: 0.8388 (m-80) REVERT: B 521 LEU cc_start: 0.9101 (mm) cc_final: 0.8825 (tt) REVERT: B 538 LEU cc_start: 0.8540 (mt) cc_final: 0.8263 (mt) outliers start: 0 outliers final: 0 residues processed: 51 average time/residue: 0.1166 time to fit residues: 8.6364 Evaluate side-chains 45 residues out of total 648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 45 time to evaluate : 0.503 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 483 random chunks: chunk 304 optimal weight: 10.0000 chunk 408 optimal weight: 0.0010 chunk 117 optimal weight: 5.9990 chunk 353 optimal weight: 1.9990 chunk 56 optimal weight: 0.0270 chunk 106 optimal weight: 0.0000 chunk 383 optimal weight: 2.9990 chunk 160 optimal weight: 10.0000 chunk 394 optimal weight: 0.0870 chunk 48 optimal weight: 5.9990 chunk 70 optimal weight: 4.9990 overall best weight: 0.4228 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 406 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4108 r_free = 0.4108 target = 0.085125 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3953 r_free = 0.3953 target = 0.073068 restraints weight = 53731.447| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3924 r_free = 0.3924 target = 0.073727 restraints weight = 29044.371| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3916 r_free = 0.3916 target = 0.073822 restraints weight = 20175.207| |-----------------------------------------------------------------------------| r_work (final): 0.3597 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6676 moved from start: 0.5724 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 40334 Z= 0.146 Angle : 0.624 9.592 54523 Z= 0.308 Chirality : 0.042 0.210 6272 Planarity : 0.003 0.028 6727 Dihedral : 4.260 22.416 5173 Min Nonbonded Distance : 2.574 Molprobity Statistics. All-atom Clashscore : 12.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.70 % Favored : 94.30 % Rotamer: Outliers : 0.00 % Allowed : 0.16 % Favored : 99.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.13), residues: 4788 helix: 0.10 (0.11), residues: 2240 sheet: -1.53 (0.21), residues: 693 loop : -0.86 (0.15), residues: 1855 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP C 145 HIS 0.005 0.001 HIS E 375 PHE 0.025 0.002 PHE D 273 TYR 0.024 0.001 TYR G 279 ARG 0.007 0.000 ARG E 504 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3068.99 seconds wall clock time: 57 minutes 51.68 seconds (3471.68 seconds total)