Starting phenix.real_space_refine on Tue Aug 26 20:06:15 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8iqi_35671/08_2025/8iqi_35671.cif Found real_map, /net/cci-nas-00/data/ceres_data/8iqi_35671/08_2025/8iqi_35671.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.32 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8iqi_35671/08_2025/8iqi_35671.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8iqi_35671/08_2025/8iqi_35671.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8iqi_35671/08_2025/8iqi_35671.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8iqi_35671/08_2025/8iqi_35671.map" } resolution = 3.32 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 25 5.49 5 Mg 4 5.21 5 S 139 5.16 5 C 25602 2.51 5 N 7134 2.21 5 O 7528 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 174 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 40432 Number of models: 1 Model: "" Number of chains: 13 Chain: "A" Number of atoms: 6625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 915, 6625 Classifications: {'peptide': 915} Incomplete info: {'truncation_to_alanine': 264} Link IDs: {'PCIS': 1, 'PTRANS': 44, 'TRANS': 869} Chain breaks: 2 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 935 Unresolved non-hydrogen angles: 1194 Unresolved non-hydrogen dihedrals: 775 Unresolved non-hydrogen chiralities: 91 Planarities with less than four sites: {'HIS:plan': 13, 'ASP:plan': 9, 'GLN:plan1': 14, 'ARG:plan': 12, 'TYR:plan': 13, 'GLU:plan': 23, 'PHE:plan': 10, 'ASN:plan1': 11} Unresolved non-hydrogen planarities: 484 Chain: "B" Number of atoms: 6699 Number of conformers: 1 Conformer: "" Number of residues, atoms: 915, 6699 Classifications: {'peptide': 915} Incomplete info: {'truncation_to_alanine': 242} Link IDs: {'PCIS': 1, 'PTRANS': 43, 'TRANS': 870} Chain breaks: 2 Unresolved chain link angles: 13 Unresolved non-hydrogen bonds: 857 Unresolved non-hydrogen angles: 1094 Unresolved non-hydrogen dihedrals: 713 Unresolved non-hydrogen chiralities: 82 Planarities with less than four sites: {'HIS:plan': 12, 'ASP:plan': 9, 'GLN:plan1': 13, 'ARG:plan': 12, 'TYR:plan': 12, 'GLU:plan': 18, 'PHE:plan': 10, 'ASN:plan1': 10} Unresolved non-hydrogen planarities: 445 Chain: "C" Number of atoms: 6699 Number of conformers: 1 Conformer: "" Number of residues, atoms: 916, 6699 Classifications: {'peptide': 916} Incomplete info: {'truncation_to_alanine': 245} Link IDs: {'PCIS': 1, 'PTRANS': 43, 'TRANS': 871} Chain breaks: 2 Unresolved chain link angles: 13 Unresolved non-hydrogen bonds: 865 Unresolved non-hydrogen angles: 1106 Unresolved non-hydrogen dihedrals: 717 Unresolved non-hydrogen chiralities: 86 Planarities with less than four sites: {'HIS:plan': 12, 'ASP:plan': 9, 'GLN:plan1': 13, 'ARG:plan': 12, 'TYR:plan': 12, 'GLU:plan': 18, 'PHE:plan': 10, 'ASN:plan1': 10} Unresolved non-hydrogen planarities: 445 Chain: "D" Number of atoms: 6720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 916, 6720 Classifications: {'peptide': 916} Incomplete info: {'truncation_to_alanine': 240} Link IDs: {'PCIS': 1, 'PTRANS': 43, 'TRANS': 871} Chain breaks: 2 Unresolved chain link angles: 13 Unresolved non-hydrogen bonds: 844 Unresolved non-hydrogen angles: 1079 Unresolved non-hydrogen dihedrals: 702 Unresolved non-hydrogen chiralities: 82 Planarities with less than four sites: {'HIS:plan': 12, 'ASP:plan': 9, 'GLN:plan1': 13, 'ARG:plan': 10, 'TYR:plan': 12, 'GLU:plan': 18, 'PHE:plan': 10, 'ASN:plan1': 10} Unresolved non-hydrogen planarities: 435 Chain: "E" Number of atoms: 6664 Number of conformers: 1 Conformer: "" Number of residues, atoms: 916, 6664 Classifications: {'peptide': 916} Incomplete info: {'truncation_to_alanine': 255} Link IDs: {'PCIS': 1, 'PTRANS': 43, 'TRANS': 871} Chain breaks: 2 Unresolved chain link angles: 13 Unresolved non-hydrogen bonds: 901 Unresolved non-hydrogen angles: 1153 Unresolved non-hydrogen dihedrals: 745 Unresolved non-hydrogen chiralities: 90 Planarities with less than four sites: {'HIS:plan': 12, 'ASP:plan': 9, 'GLN:plan1': 13, 'ARG:plan': 12, 'TYR:plan': 13, 'GLU:plan': 20, 'PHE:plan': 10, 'ASN:plan1': 12} Unresolved non-hydrogen planarities: 466 Chain: "F" Number of atoms: 6647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 910, 6647 Classifications: {'peptide': 910} Incomplete info: {'truncation_to_alanine': 246} Link IDs: {'PCIS': 1, 'PTRANS': 43, 'TRANS': 865} Chain breaks: 3 Unresolved chain link angles: 13 Unresolved non-hydrogen bonds: 870 Unresolved non-hydrogen angles: 1111 Unresolved non-hydrogen dihedrals: 724 Unresolved non-hydrogen chiralities: 82 Planarities with less than four sites: {'HIS:plan': 12, 'ASP:plan': 10, 'GLN:plan1': 13, 'ARG:plan': 11, 'TYR:plan': 12, 'GLU:plan': 19, 'PHE:plan': 11, 'ASN:plan1': 11} Unresolved non-hydrogen planarities: 456 Chain: "G" Number of atoms: 200 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 200 Classifications: {'DNA': 10} Link IDs: {'rna3p': 9} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 19 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 19 Unusual residues: {'ANP%rna2p': 1} Classifications: {'undetermined': 1} Modifications used: {'rna2p': 1} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 10 Chain: "F" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ANP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 9.38, per 1000 atoms: 0.23 Number of scatterers: 40432 At special positions: 0 Unit cell: (196.9, 190.3, 190.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 139 16.00 P 25 15.00 Mg 4 11.99 O 7528 8.00 N 7134 7.00 C 25602 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.07 Conformation dependent library (CDL) restraints added in 1.7 seconds Enol-peptide restraints added in 953.7 nanoseconds 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10508 Finding SS restraints... Secondary structure from input PDB file: 251 helices and 58 sheets defined 52.0% alpha, 13.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.93 Creating SS restraints... Processing helix chain 'A' and resid 9 through 21 removed outlier: 3.908A pdb=" N GLN A 13 " --> pdb=" O HIS A 9 " (cutoff:3.500A) Processing helix chain 'A' and resid 21 through 34 Processing helix chain 'A' and resid 35 through 37 No H-bonds generated for 'chain 'A' and resid 35 through 37' Processing helix chain 'A' and resid 61 through 78 Processing helix chain 'A' and resid 111 through 130 Processing helix chain 'A' and resid 167 through 180 Processing helix chain 'A' and resid 180 through 191 Processing helix chain 'A' and resid 200 through 205 removed outlier: 4.227A pdb=" N ALA A 204 " --> pdb=" O PRO A 201 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 256 Processing helix chain 'A' and resid 285 through 297 removed outlier: 3.903A pdb=" N LEU A 290 " --> pdb=" O ASP A 286 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER A 291 " --> pdb=" O ASP A 287 " (cutoff:3.500A) Processing helix chain 'A' and resid 297 through 308 removed outlier: 3.671A pdb=" N ASN A 308 " --> pdb=" O HIS A 304 " (cutoff:3.500A) Processing helix chain 'A' and resid 309 through 311 No H-bonds generated for 'chain 'A' and resid 309 through 311' Processing helix chain 'A' and resid 312 through 317 Processing helix chain 'A' and resid 317 through 332 Processing helix chain 'A' and resid 335 through 344 Processing helix chain 'A' and resid 346 through 352 Processing helix chain 'A' and resid 353 through 368 Processing helix chain 'A' and resid 374 through 386 removed outlier: 3.776A pdb=" N ILE A 378 " --> pdb=" O THR A 374 " (cutoff:3.500A) Processing helix chain 'A' and resid 386 through 409 removed outlier: 3.636A pdb=" N GLU A 404 " --> pdb=" O SER A 400 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N TYR A 405 " --> pdb=" O ILE A 401 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TYR A 409 " --> pdb=" O TYR A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 414 through 427 Processing helix chain 'A' and resid 466 through 476 removed outlier: 3.651A pdb=" N SER A 474 " --> pdb=" O HIS A 470 " (cutoff:3.500A) Processing helix chain 'A' and resid 476 through 494 removed outlier: 3.796A pdb=" N VAL A 480 " --> pdb=" O ASN A 476 " (cutoff:3.500A) Processing helix chain 'A' and resid 497 through 516 removed outlier: 4.199A pdb=" N SER A 516 " --> pdb=" O GLU A 512 " (cutoff:3.500A) Processing helix chain 'A' and resid 517 through 519 No H-bonds generated for 'chain 'A' and resid 517 through 519' Processing helix chain 'A' and resid 520 through 535 removed outlier: 4.455A pdb=" N PHE A 533 " --> pdb=" O ARG A 529 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N LEU A 534 " --> pdb=" O GLN A 530 " (cutoff:3.500A) Processing helix chain 'A' and resid 591 through 605 Processing helix chain 'A' and resid 607 through 620 removed outlier: 3.506A pdb=" N THR A 620 " --> pdb=" O PHE A 616 " (cutoff:3.500A) Processing helix chain 'A' and resid 641 through 657 removed outlier: 3.618A pdb=" N MET A 646 " --> pdb=" O LYS A 642 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ASP A 655 " --> pdb=" O MET A 651 " (cutoff:3.500A) removed outlier: 8.544A pdb=" N HIS A 656 " --> pdb=" O VAL A 652 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N TYR A 657 " --> pdb=" O LEU A 653 " (cutoff:3.500A) Processing helix chain 'A' and resid 662 through 666 Processing helix chain 'A' and resid 677 through 682 Processing helix chain 'A' and resid 701 through 710 removed outlier: 3.564A pdb=" N ASN A 710 " --> pdb=" O LYS A 706 " (cutoff:3.500A) Processing helix chain 'A' and resid 746 through 751 Processing helix chain 'A' and resid 778 through 783 Processing helix chain 'A' and resid 787 through 810 Processing helix chain 'A' and resid 812 through 816 Processing helix chain 'A' and resid 818 through 831 Processing helix chain 'A' and resid 833 through 842 Processing helix chain 'A' and resid 846 through 850 removed outlier: 4.031A pdb=" N GLU A 850 " --> pdb=" O PRO A 847 " (cutoff:3.500A) Processing helix chain 'A' and resid 855 through 870 Processing helix chain 'A' and resid 876 through 885 Processing helix chain 'A' and resid 886 through 892 removed outlier: 6.783A pdb=" N LEU A 889 " --> pdb=" O ASN A 886 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLU A 890 " --> pdb=" O SER A 887 " (cutoff:3.500A) Processing helix chain 'A' and resid 941 through 945 Processing helix chain 'B' and resid 10 through 21 removed outlier: 4.163A pdb=" N ARG B 18 " --> pdb=" O LEU B 14 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N LYS B 19 " --> pdb=" O THR B 15 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N TYR B 20 " --> pdb=" O ALA B 16 " (cutoff:3.500A) Processing helix chain 'B' and resid 21 through 34 Processing helix chain 'B' and resid 35 through 37 No H-bonds generated for 'chain 'B' and resid 35 through 37' Processing helix chain 'B' and resid 61 through 78 Processing helix chain 'B' and resid 111 through 130 Processing helix chain 'B' and resid 167 through 180 Processing helix chain 'B' and resid 180 through 189 Processing helix chain 'B' and resid 200 through 205 removed outlier: 4.410A pdb=" N ALA B 204 " --> pdb=" O PRO B 201 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 Processing helix chain 'B' and resid 288 through 297 removed outlier: 3.539A pdb=" N HIS B 296 " --> pdb=" O ILE B 292 " (cutoff:3.500A) Processing helix chain 'B' and resid 297 through 308 removed outlier: 3.561A pdb=" N ASN B 308 " --> pdb=" O HIS B 304 " (cutoff:3.500A) Processing helix chain 'B' and resid 309 through 311 No H-bonds generated for 'chain 'B' and resid 309 through 311' Processing helix chain 'B' and resid 312 through 317 Processing helix chain 'B' and resid 317 through 332 Processing helix chain 'B' and resid 335 through 344 Processing helix chain 'B' and resid 346 through 352 Processing helix chain 'B' and resid 353 through 368 removed outlier: 3.569A pdb=" N SER B 366 " --> pdb=" O TRP B 362 " (cutoff:3.500A) Processing helix chain 'B' and resid 374 through 386 removed outlier: 3.855A pdb=" N ILE B 378 " --> pdb=" O THR B 374 " (cutoff:3.500A) Processing helix chain 'B' and resid 386 through 409 Processing helix chain 'B' and resid 414 through 427 Processing helix chain 'B' and resid 466 through 476 removed outlier: 3.711A pdb=" N SER B 474 " --> pdb=" O HIS B 470 " (cutoff:3.500A) Processing helix chain 'B' and resid 476 through 494 removed outlier: 4.134A pdb=" N VAL B 480 " --> pdb=" O ASN B 476 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N MET B 481 " --> pdb=" O PHE B 477 " (cutoff:3.500A) Processing helix chain 'B' and resid 497 through 516 removed outlier: 4.193A pdb=" N SER B 516 " --> pdb=" O GLU B 512 " (cutoff:3.500A) Processing helix chain 'B' and resid 517 through 519 No H-bonds generated for 'chain 'B' and resid 517 through 519' Processing helix chain 'B' and resid 520 through 535 removed outlier: 4.568A pdb=" N PHE B 533 " --> pdb=" O ARG B 529 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N LEU B 534 " --> pdb=" O GLN B 530 " (cutoff:3.500A) Processing helix chain 'B' and resid 591 through 605 Processing helix chain 'B' and resid 607 through 620 removed outlier: 3.565A pdb=" N THR B 620 " --> pdb=" O PHE B 616 " (cutoff:3.500A) Processing helix chain 'B' and resid 641 through 654 removed outlier: 3.753A pdb=" N LEU B 645 " --> pdb=" O GLY B 641 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA B 650 " --> pdb=" O MET B 646 " (cutoff:3.500A) Processing helix chain 'B' and resid 663 through 668 Processing helix chain 'B' and resid 677 through 682 Processing helix chain 'B' and resid 701 through 709 Processing helix chain 'B' and resid 746 through 751 removed outlier: 3.524A pdb=" N TRP B 750 " --> pdb=" O ASP B 746 " (cutoff:3.500A) Processing helix chain 'B' and resid 778 through 783 Processing helix chain 'B' and resid 784 through 786 No H-bonds generated for 'chain 'B' and resid 784 through 786' Processing helix chain 'B' and resid 787 through 810 Processing helix chain 'B' and resid 812 through 816 Processing helix chain 'B' and resid 818 through 833 Processing helix chain 'B' and resid 833 through 842 Processing helix chain 'B' and resid 855 through 870 Processing helix chain 'B' and resid 876 through 885 Processing helix chain 'B' and resid 941 through 945 Processing helix chain 'C' and resid 10 through 21 Processing helix chain 'C' and resid 21 through 34 Processing helix chain 'C' and resid 35 through 39 Processing helix chain 'C' and resid 61 through 78 removed outlier: 3.538A pdb=" N GLN C 74 " --> pdb=" O GLU C 70 " (cutoff:3.500A) Processing helix chain 'C' and resid 111 through 130 Processing helix chain 'C' and resid 167 through 179 Processing helix chain 'C' and resid 180 through 190 removed outlier: 3.873A pdb=" N GLN C 190 " --> pdb=" O ILE C 186 " (cutoff:3.500A) Processing helix chain 'C' and resid 200 through 205 removed outlier: 3.514A pdb=" N ALA C 204 " --> pdb=" O PRO C 201 " (cutoff:3.500A) Processing helix chain 'C' and resid 246 through 250 Processing helix chain 'C' and resid 251 through 257 Processing helix chain 'C' and resid 288 through 297 Processing helix chain 'C' and resid 297 through 308 removed outlier: 3.548A pdb=" N LYS C 305 " --> pdb=" O ARG C 301 " (cutoff:3.500A) Processing helix chain 'C' and resid 309 through 311 No H-bonds generated for 'chain 'C' and resid 309 through 311' Processing helix chain 'C' and resid 312 through 317 Processing helix chain 'C' and resid 317 through 332 Processing helix chain 'C' and resid 335 through 344 Processing helix chain 'C' and resid 346 through 352 Processing helix chain 'C' and resid 353 through 366 removed outlier: 3.871A pdb=" N SER C 366 " --> pdb=" O TRP C 362 " (cutoff:3.500A) Processing helix chain 'C' and resid 374 through 386 removed outlier: 3.847A pdb=" N ILE C 378 " --> pdb=" O THR C 374 " (cutoff:3.500A) Processing helix chain 'C' and resid 386 through 410 Processing helix chain 'C' and resid 414 through 427 Processing helix chain 'C' and resid 466 through 476 removed outlier: 3.617A pdb=" N SER C 474 " --> pdb=" O HIS C 470 " (cutoff:3.500A) Processing helix chain 'C' and resid 476 through 494 removed outlier: 4.232A pdb=" N VAL C 480 " --> pdb=" O ASN C 476 " (cutoff:3.500A) Processing helix chain 'C' and resid 497 through 516 removed outlier: 4.264A pdb=" N SER C 516 " --> pdb=" O GLU C 512 " (cutoff:3.500A) Processing helix chain 'C' and resid 517 through 519 No H-bonds generated for 'chain 'C' and resid 517 through 519' Processing helix chain 'C' and resid 520 through 535 removed outlier: 4.300A pdb=" N PHE C 533 " --> pdb=" O ARG C 529 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N LEU C 534 " --> pdb=" O GLN C 530 " (cutoff:3.500A) Processing helix chain 'C' and resid 591 through 605 Processing helix chain 'C' and resid 607 through 620 removed outlier: 3.610A pdb=" N THR C 620 " --> pdb=" O PHE C 616 " (cutoff:3.500A) Processing helix chain 'C' and resid 641 through 657 removed outlier: 3.877A pdb=" N MET C 646 " --> pdb=" O LYS C 642 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA C 650 " --> pdb=" O MET C 646 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ASP C 655 " --> pdb=" O MET C 651 " (cutoff:3.500A) removed outlier: 8.535A pdb=" N HIS C 656 " --> pdb=" O VAL C 652 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N TYR C 657 " --> pdb=" O LEU C 653 " (cutoff:3.500A) Processing helix chain 'C' and resid 663 through 668 Processing helix chain 'C' and resid 677 through 682 Processing helix chain 'C' and resid 701 through 709 removed outlier: 3.520A pdb=" N GLU C 707 " --> pdb=" O SER C 703 " (cutoff:3.500A) Processing helix chain 'C' and resid 746 through 751 Processing helix chain 'C' and resid 778 through 783 Processing helix chain 'C' and resid 787 through 810 Processing helix chain 'C' and resid 812 through 816 Processing helix chain 'C' and resid 818 through 833 Processing helix chain 'C' and resid 833 through 842 Processing helix chain 'C' and resid 855 through 870 Processing helix chain 'C' and resid 876 through 886 Processing helix chain 'C' and resid 887 through 891 removed outlier: 4.222A pdb=" N LYS C 891 " --> pdb=" O VAL C 888 " (cutoff:3.500A) Processing helix chain 'C' and resid 941 through 945 Processing helix chain 'D' and resid 10 through 21 Processing helix chain 'D' and resid 21 through 33 Processing helix chain 'D' and resid 34 through 37 removed outlier: 4.274A pdb=" N VAL D 37 " --> pdb=" O GLU D 34 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 34 through 37' Processing helix chain 'D' and resid 61 through 78 removed outlier: 3.868A pdb=" N GLN D 78 " --> pdb=" O GLN D 74 " (cutoff:3.500A) Processing helix chain 'D' and resid 111 through 130 Processing helix chain 'D' and resid 166 through 180 Processing helix chain 'D' and resid 180 through 190 Processing helix chain 'D' and resid 200 through 205 removed outlier: 4.439A pdb=" N ALA D 204 " --> pdb=" O PRO D 201 " (cutoff:3.500A) Processing helix chain 'D' and resid 246 through 250 removed outlier: 3.557A pdb=" N TYR D 250 " --> pdb=" O ILE D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 251 through 257 Processing helix chain 'D' and resid 288 through 297 Processing helix chain 'D' and resid 297 through 308 Processing helix chain 'D' and resid 309 through 311 No H-bonds generated for 'chain 'D' and resid 309 through 311' Processing helix chain 'D' and resid 312 through 317 Processing helix chain 'D' and resid 317 through 332 Processing helix chain 'D' and resid 335 through 344 Processing helix chain 'D' and resid 346 through 352 Processing helix chain 'D' and resid 353 through 368 Processing helix chain 'D' and resid 374 through 386 removed outlier: 3.762A pdb=" N ILE D 378 " --> pdb=" O THR D 374 " (cutoff:3.500A) Processing helix chain 'D' and resid 386 through 409 Processing helix chain 'D' and resid 414 through 427 removed outlier: 3.723A pdb=" N VAL D 421 " --> pdb=" O MET D 417 " (cutoff:3.500A) Processing helix chain 'D' and resid 466 through 476 removed outlier: 3.601A pdb=" N SER D 474 " --> pdb=" O HIS D 470 " (cutoff:3.500A) Processing helix chain 'D' and resid 477 through 494 removed outlier: 3.564A pdb=" N MET D 481 " --> pdb=" O PHE D 477 " (cutoff:3.500A) Processing helix chain 'D' and resid 497 through 516 removed outlier: 4.158A pdb=" N SER D 516 " --> pdb=" O GLU D 512 " (cutoff:3.500A) Processing helix chain 'D' and resid 517 through 519 No H-bonds generated for 'chain 'D' and resid 517 through 519' Processing helix chain 'D' and resid 520 through 535 removed outlier: 4.442A pdb=" N PHE D 533 " --> pdb=" O ARG D 529 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LEU D 534 " --> pdb=" O GLN D 530 " (cutoff:3.500A) Processing helix chain 'D' and resid 591 through 605 Processing helix chain 'D' and resid 607 through 620 removed outlier: 3.596A pdb=" N THR D 620 " --> pdb=" O PHE D 616 " (cutoff:3.500A) Processing helix chain 'D' and resid 641 through 657 removed outlier: 3.562A pdb=" N VAL D 649 " --> pdb=" O LEU D 645 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ALA D 650 " --> pdb=" O MET D 646 " (cutoff:3.500A) removed outlier: 6.015A pdb=" N ASP D 655 " --> pdb=" O MET D 651 " (cutoff:3.500A) removed outlier: 8.518A pdb=" N HIS D 656 " --> pdb=" O VAL D 652 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N TYR D 657 " --> pdb=" O LEU D 653 " (cutoff:3.500A) Processing helix chain 'D' and resid 662 through 667 Processing helix chain 'D' and resid 677 through 682 Processing helix chain 'D' and resid 701 through 709 Processing helix chain 'D' and resid 746 through 751 Processing helix chain 'D' and resid 778 through 783 Processing helix chain 'D' and resid 787 through 810 Processing helix chain 'D' and resid 812 through 816 Processing helix chain 'D' and resid 818 through 833 Processing helix chain 'D' and resid 833 through 842 Processing helix chain 'D' and resid 855 through 870 Processing helix chain 'D' and resid 876 through 885 removed outlier: 3.699A pdb=" N GLN D 882 " --> pdb=" O LEU D 878 " (cutoff:3.500A) Processing helix chain 'D' and resid 889 through 891 No H-bonds generated for 'chain 'D' and resid 889 through 891' Processing helix chain 'D' and resid 941 through 945 Processing helix chain 'E' and resid 10 through 21 Processing helix chain 'E' and resid 21 through 34 Processing helix chain 'E' and resid 35 through 37 No H-bonds generated for 'chain 'E' and resid 35 through 37' Processing helix chain 'E' and resid 61 through 78 removed outlier: 3.757A pdb=" N GLN E 78 " --> pdb=" O GLN E 74 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 130 Processing helix chain 'E' and resid 167 through 180 Processing helix chain 'E' and resid 180 through 190 Processing helix chain 'E' and resid 201 through 205 removed outlier: 3.615A pdb=" N ALA E 204 " --> pdb=" O PRO E 201 " (cutoff:3.500A) Processing helix chain 'E' and resid 246 through 250 removed outlier: 3.587A pdb=" N SER E 249 " --> pdb=" O ASN E 246 " (cutoff:3.500A) Processing helix chain 'E' and resid 251 through 257 Processing helix chain 'E' and resid 287 through 297 removed outlier: 4.325A pdb=" N SER E 291 " --> pdb=" O ASP E 287 " (cutoff:3.500A) Processing helix chain 'E' and resid 297 through 308 Processing helix chain 'E' and resid 309 through 311 No H-bonds generated for 'chain 'E' and resid 309 through 311' Processing helix chain 'E' and resid 312 through 317 Processing helix chain 'E' and resid 317 through 332 Processing helix chain 'E' and resid 335 through 344 Processing helix chain 'E' and resid 346 through 352 Processing helix chain 'E' and resid 353 through 366 removed outlier: 4.162A pdb=" N SER E 366 " --> pdb=" O TRP E 362 " (cutoff:3.500A) Processing helix chain 'E' and resid 374 through 386 removed outlier: 3.699A pdb=" N ILE E 378 " --> pdb=" O THR E 374 " (cutoff:3.500A) Processing helix chain 'E' and resid 386 through 409 removed outlier: 3.580A pdb=" N TYR E 405 " --> pdb=" O ILE E 401 " (cutoff:3.500A) Processing helix chain 'E' and resid 414 through 427 Processing helix chain 'E' and resid 466 through 476 removed outlier: 3.586A pdb=" N SER E 474 " --> pdb=" O HIS E 470 " (cutoff:3.500A) Processing helix chain 'E' and resid 476 through 494 removed outlier: 3.782A pdb=" N VAL E 480 " --> pdb=" O ASN E 476 " (cutoff:3.500A) Processing helix chain 'E' and resid 497 through 516 removed outlier: 4.095A pdb=" N SER E 516 " --> pdb=" O GLU E 512 " (cutoff:3.500A) Processing helix chain 'E' and resid 517 through 519 No H-bonds generated for 'chain 'E' and resid 517 through 519' Processing helix chain 'E' and resid 520 through 532 Processing helix chain 'E' and resid 591 through 605 Processing helix chain 'E' and resid 607 through 620 removed outlier: 3.634A pdb=" N THR E 620 " --> pdb=" O PHE E 616 " (cutoff:3.500A) Processing helix chain 'E' and resid 641 through 657 removed outlier: 5.721A pdb=" N ASP E 655 " --> pdb=" O MET E 651 " (cutoff:3.500A) removed outlier: 8.353A pdb=" N HIS E 656 " --> pdb=" O VAL E 652 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N TYR E 657 " --> pdb=" O LEU E 653 " (cutoff:3.500A) Processing helix chain 'E' and resid 663 through 668 removed outlier: 3.552A pdb=" N THR E 667 " --> pdb=" O ILE E 663 " (cutoff:3.500A) Processing helix chain 'E' and resid 677 through 682 Processing helix chain 'E' and resid 701 through 709 removed outlier: 3.504A pdb=" N VAL E 709 " --> pdb=" O LEU E 705 " (cutoff:3.500A) Processing helix chain 'E' and resid 746 through 751 Processing helix chain 'E' and resid 778 through 783 Processing helix chain 'E' and resid 787 through 810 Processing helix chain 'E' and resid 812 through 816 Processing helix chain 'E' and resid 818 through 832 removed outlier: 3.560A pdb=" N GLU E 822 " --> pdb=" O CYS E 818 " (cutoff:3.500A) Processing helix chain 'E' and resid 833 through 842 Processing helix chain 'E' and resid 855 through 870 Processing helix chain 'E' and resid 876 through 886 removed outlier: 3.649A pdb=" N LEU E 880 " --> pdb=" O ILE E 876 " (cutoff:3.500A) Processing helix chain 'E' and resid 887 through 891 removed outlier: 4.243A pdb=" N LYS E 891 " --> pdb=" O VAL E 888 " (cutoff:3.500A) Processing helix chain 'E' and resid 941 through 945 Processing helix chain 'F' and resid 10 through 21 removed outlier: 3.525A pdb=" N ARG F 18 " --> pdb=" O LEU F 14 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS F 19 " --> pdb=" O THR F 15 " (cutoff:3.500A) Processing helix chain 'F' and resid 21 through 34 Processing helix chain 'F' and resid 35 through 39 Processing helix chain 'F' and resid 61 through 78 Processing helix chain 'F' and resid 111 through 129 Processing helix chain 'F' and resid 167 through 180 Processing helix chain 'F' and resid 180 through 190 removed outlier: 3.745A pdb=" N GLN F 184 " --> pdb=" O ASP F 180 " (cutoff:3.500A) Processing helix chain 'F' and resid 200 through 205 removed outlier: 3.852A pdb=" N ALA F 204 " --> pdb=" O PRO F 201 " (cutoff:3.500A) Processing helix chain 'F' and resid 246 through 250 Processing helix chain 'F' and resid 251 through 256 Processing helix chain 'F' and resid 287 through 297 removed outlier: 4.068A pdb=" N SER F 291 " --> pdb=" O ASP F 287 " (cutoff:3.500A) Processing helix chain 'F' and resid 297 through 308 removed outlier: 3.509A pdb=" N ARG F 301 " --> pdb=" O ASP F 297 " (cutoff:3.500A) Processing helix chain 'F' and resid 309 through 311 No H-bonds generated for 'chain 'F' and resid 309 through 311' Processing helix chain 'F' and resid 312 through 317 Processing helix chain 'F' and resid 317 through 332 Processing helix chain 'F' and resid 335 through 344 Processing helix chain 'F' and resid 346 through 352 Processing helix chain 'F' and resid 353 through 366 removed outlier: 3.728A pdb=" N SER F 366 " --> pdb=" O TRP F 362 " (cutoff:3.500A) Processing helix chain 'F' and resid 374 through 386 removed outlier: 3.866A pdb=" N ILE F 378 " --> pdb=" O THR F 374 " (cutoff:3.500A) Processing helix chain 'F' and resid 386 through 409 removed outlier: 3.613A pdb=" N TYR F 405 " --> pdb=" O ILE F 401 " (cutoff:3.500A) Processing helix chain 'F' and resid 414 through 427 removed outlier: 3.516A pdb=" N ILE F 418 " --> pdb=" O GLU F 414 " (cutoff:3.500A) Processing helix chain 'F' and resid 466 through 476 removed outlier: 3.708A pdb=" N SER F 474 " --> pdb=" O HIS F 470 " (cutoff:3.500A) Processing helix chain 'F' and resid 476 through 494 removed outlier: 3.829A pdb=" N VAL F 480 " --> pdb=" O ASN F 476 " (cutoff:3.500A) Processing helix chain 'F' and resid 497 through 516 removed outlier: 4.146A pdb=" N SER F 516 " --> pdb=" O GLU F 512 " (cutoff:3.500A) Processing helix chain 'F' and resid 517 through 519 No H-bonds generated for 'chain 'F' and resid 517 through 519' Processing helix chain 'F' and resid 520 through 535 removed outlier: 4.478A pdb=" N PHE F 533 " --> pdb=" O ARG F 529 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N LEU F 534 " --> pdb=" O GLN F 530 " (cutoff:3.500A) Processing helix chain 'F' and resid 540 through 544 Processing helix chain 'F' and resid 591 through 605 Processing helix chain 'F' and resid 607 through 620 removed outlier: 3.651A pdb=" N THR F 620 " --> pdb=" O PHE F 616 " (cutoff:3.500A) Processing helix chain 'F' and resid 642 through 654 removed outlier: 3.747A pdb=" N MET F 646 " --> pdb=" O LYS F 642 " (cutoff:3.500A) Processing helix chain 'F' and resid 663 through 668 Processing helix chain 'F' and resid 679 through 683 Processing helix chain 'F' and resid 701 through 707 Processing helix chain 'F' and resid 746 through 751 Processing helix chain 'F' and resid 777 through 783 removed outlier: 4.344A pdb=" N ILE F 781 " --> pdb=" O ASP F 777 " (cutoff:3.500A) Processing helix chain 'F' and resid 784 through 786 No H-bonds generated for 'chain 'F' and resid 784 through 786' Processing helix chain 'F' and resid 787 through 810 Processing helix chain 'F' and resid 818 through 831 Processing helix chain 'F' and resid 833 through 842 Processing helix chain 'F' and resid 855 through 870 Processing helix chain 'F' and resid 876 through 885 Processing helix chain 'F' and resid 888 through 892 removed outlier: 3.968A pdb=" N TYR F 892 " --> pdb=" O VAL F 888 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 888 through 892' Processing sheet with id=AA1, first strand: chain 'A' and resid 39 through 40 removed outlier: 4.199A pdb=" N THR A 57 " --> pdb=" O THR A 40 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 91 through 101 removed outlier: 8.832A pdb=" N SER A 92 " --> pdb=" O GLY A 162 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N GLY A 162 " --> pdb=" O SER A 92 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU A 94 " --> pdb=" O ILE A 160 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N HIS A 140 " --> pdb=" O PRO A 161 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N LEU A 163 " --> pdb=" O LYS A 138 " (cutoff:3.500A) removed outlier: 11.646A pdb=" N LYS A 138 " --> pdb=" O LEU A 163 " (cutoff:3.500A) removed outlier: 15.901A pdb=" N MET A 165 " --> pdb=" O SER A 136 " (cutoff:3.500A) removed outlier: 19.560A pdb=" N SER A 136 " --> pdb=" O MET A 165 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N THR A 225 " --> pdb=" O PHE A 143 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N LEU A 145 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N LEU A 223 " --> pdb=" O LEU A 145 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N GLY A 226 " --> pdb=" O ILE A 244 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 91 through 101 removed outlier: 8.832A pdb=" N SER A 92 " --> pdb=" O GLY A 162 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N GLY A 162 " --> pdb=" O SER A 92 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU A 94 " --> pdb=" O ILE A 160 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N VAL A 269 " --> pdb=" O ILE A 160 " (cutoff:3.500A) removed outlier: 7.595A pdb=" N GLY A 162 " --> pdb=" O VAL A 269 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 430 through 434 removed outlier: 3.818A pdb=" N TRP A 442 " --> pdb=" O GLU A 463 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 550 through 553 removed outlier: 3.626A pdb=" N GLY A 556 " --> pdb=" O VAL A 553 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 658 through 660 removed outlier: 3.501A pdb=" N SER A 659 " --> pdb=" O TYR A 688 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N TYR A 690 " --> pdb=" O SER A 659 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N LEU A 632 " --> pdb=" O ALA A 734 " (cutoff:3.500A) removed outlier: 8.105A pdb=" N SER A 736 " --> pdb=" O LEU A 632 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N TRP A 634 " --> pdb=" O SER A 736 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 713 through 717 removed outlier: 3.637A pdb=" N GLU A 724 " --> pdb=" O ALA A 716 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 761 through 763 Processing sheet with id=AA9, first strand: chain 'A' and resid 843 through 844 Processing sheet with id=AB1, first strand: chain 'A' and resid 853 through 854 Processing sheet with id=AB2, first strand: chain 'B' and resid 39 through 40 removed outlier: 4.221A pdb=" N THR B 57 " --> pdb=" O THR B 40 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 91 through 101 removed outlier: 8.656A pdb=" N SER B 92 " --> pdb=" O GLY B 162 " (cutoff:3.500A) removed outlier: 7.934A pdb=" N GLY B 162 " --> pdb=" O SER B 92 " (cutoff:3.500A) removed outlier: 8.514A pdb=" N HIS B 140 " --> pdb=" O PRO B 161 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N LEU B 163 " --> pdb=" O LYS B 138 " (cutoff:3.500A) removed outlier: 12.193A pdb=" N LYS B 138 " --> pdb=" O LEU B 163 " (cutoff:3.500A) removed outlier: 17.317A pdb=" N MET B 165 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 20.533A pdb=" N SER B 136 " --> pdb=" O MET B 165 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N THR B 225 " --> pdb=" O PHE B 143 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N LEU B 145 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 5.441A pdb=" N LEU B 223 " --> pdb=" O LEU B 145 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N GLY B 226 " --> pdb=" O ILE B 244 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 91 through 101 removed outlier: 8.656A pdb=" N SER B 92 " --> pdb=" O GLY B 162 " (cutoff:3.500A) removed outlier: 7.934A pdb=" N GLY B 162 " --> pdb=" O SER B 92 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 430 through 434 removed outlier: 3.737A pdb=" N TRP B 442 " --> pdb=" O GLU B 463 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 550 through 553 removed outlier: 3.638A pdb=" N GLY B 556 " --> pdb=" O VAL B 553 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL B 557 " --> pdb=" O ILE B 568 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 658 through 660 removed outlier: 3.612A pdb=" N TYR B 690 " --> pdb=" O SER B 659 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N GLY B 689 " --> pdb=" O VAL B 733 " (cutoff:3.500A) removed outlier: 8.434A pdb=" N ALA B 735 " --> pdb=" O GLY B 689 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N PHE B 691 " --> pdb=" O ALA B 735 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 713 through 716 Processing sheet with id=AB9, first strand: chain 'B' and resid 761 through 763 Processing sheet with id=AC1, first strand: chain 'B' and resid 843 through 845 Processing sheet with id=AC2, first strand: chain 'B' and resid 853 through 854 Processing sheet with id=AC3, first strand: chain 'C' and resid 56 through 58 Processing sheet with id=AC4, first strand: chain 'C' and resid 91 through 101 removed outlier: 6.360A pdb=" N LEU C 163 " --> pdb=" O LEU C 94 " (cutoff:3.500A) removed outlier: 11.124A pdb=" N LEU C 96 " --> pdb=" O PRO C 161 " (cutoff:3.500A) removed outlier: 11.710A pdb=" N TYR C 98 " --> pdb=" O LEU C 159 " (cutoff:3.500A) removed outlier: 11.134A pdb=" N LEU C 159 " --> pdb=" O TYR C 98 " (cutoff:3.500A) removed outlier: 11.529A pdb=" N LEU C 100 " --> pdb=" O HIS C 157 " (cutoff:3.500A) removed outlier: 11.230A pdb=" N HIS C 157 " --> pdb=" O LEU C 100 " (cutoff:3.500A) removed outlier: 7.684A pdb=" N HIS C 140 " --> pdb=" O PRO C 161 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N LEU C 163 " --> pdb=" O LYS C 138 " (cutoff:3.500A) removed outlier: 11.827A pdb=" N LYS C 138 " --> pdb=" O LEU C 163 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N THR C 225 " --> pdb=" O PHE C 143 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N LEU C 145 " --> pdb=" O LEU C 223 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N LEU C 223 " --> pdb=" O LEU C 145 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 91 through 101 removed outlier: 6.360A pdb=" N LEU C 163 " --> pdb=" O LEU C 94 " (cutoff:3.500A) removed outlier: 11.124A pdb=" N LEU C 96 " --> pdb=" O PRO C 161 " (cutoff:3.500A) removed outlier: 11.710A pdb=" N TYR C 98 " --> pdb=" O LEU C 159 " (cutoff:3.500A) removed outlier: 11.134A pdb=" N LEU C 159 " --> pdb=" O TYR C 98 " (cutoff:3.500A) removed outlier: 11.529A pdb=" N LEU C 100 " --> pdb=" O HIS C 157 " (cutoff:3.500A) removed outlier: 11.230A pdb=" N HIS C 157 " --> pdb=" O LEU C 100 " (cutoff:3.500A) removed outlier: 8.146A pdb=" N VAL C 269 " --> pdb=" O ILE C 160 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N GLY C 162 " --> pdb=" O VAL C 269 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 430 through 434 removed outlier: 3.810A pdb=" N TRP C 442 " --> pdb=" O GLU C 463 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 550 through 553 removed outlier: 3.635A pdb=" N GLY C 556 " --> pdb=" O VAL C 553 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL C 557 " --> pdb=" O ILE C 568 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 658 through 660 removed outlier: 3.528A pdb=" N TYR C 690 " --> pdb=" O SER C 659 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 713 through 716 Processing sheet with id=AD1, first strand: chain 'C' and resid 761 through 763 removed outlier: 6.223A pdb=" N LYS C 761 " --> pdb=" O LYS C 774 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD1 Processing sheet with id=AD2, first strand: chain 'C' and resid 843 through 845 Processing sheet with id=AD3, first strand: chain 'C' and resid 853 through 854 Processing sheet with id=AD4, first strand: chain 'D' and resid 39 through 40 removed outlier: 4.699A pdb=" N THR D 57 " --> pdb=" O THR D 40 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 92 through 101 removed outlier: 7.928A pdb=" N SER D 92 " --> pdb=" O GLY D 162 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N GLY D 162 " --> pdb=" O SER D 92 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N PHE D 156 " --> pdb=" O TYR D 98 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N HIS D 140 " --> pdb=" O PRO D 161 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N LEU D 163 " --> pdb=" O LYS D 138 " (cutoff:3.500A) removed outlier: 11.922A pdb=" N LYS D 138 " --> pdb=" O LEU D 163 " (cutoff:3.500A) removed outlier: 16.539A pdb=" N MET D 165 " --> pdb=" O SER D 136 " (cutoff:3.500A) removed outlier: 19.506A pdb=" N SER D 136 " --> pdb=" O MET D 165 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N HIS D 137 " --> pdb=" O PHE D 231 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE D 231 " --> pdb=" O HIS D 137 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N THR D 225 " --> pdb=" O PHE D 143 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N LEU D 145 " --> pdb=" O LEU D 223 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N LEU D 223 " --> pdb=" O LEU D 145 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 430 through 434 removed outlier: 3.784A pdb=" N TRP D 442 " --> pdb=" O GLU D 463 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'D' and resid 550 through 553 removed outlier: 3.640A pdb=" N GLY D 556 " --> pdb=" O VAL D 553 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL D 557 " --> pdb=" O ILE D 568 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'D' and resid 658 through 660 removed outlier: 3.786A pdb=" N TYR D 690 " --> pdb=" O SER D 659 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU D 693 " --> pdb=" O ALA D 735 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'D' and resid 713 through 717 Processing sheet with id=AE1, first strand: chain 'D' and resid 761 through 763 Processing sheet with id=AE2, first strand: chain 'D' and resid 843 through 845 Processing sheet with id=AE3, first strand: chain 'D' and resid 853 through 854 removed outlier: 3.604A pdb=" N ILE D 902 " --> pdb=" O GLN D 894 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'E' and resid 39 through 40 removed outlier: 4.293A pdb=" N THR E 57 " --> pdb=" O THR E 40 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 199 through 200 removed outlier: 4.653A pdb=" N ASP E 97 " --> pdb=" O ASP E 200 " (cutoff:3.500A) removed outlier: 9.105A pdb=" N SER E 92 " --> pdb=" O GLY E 162 " (cutoff:3.500A) removed outlier: 8.041A pdb=" N GLY E 162 " --> pdb=" O SER E 92 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU E 159 " --> pdb=" O PHE E 142 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N HIS E 140 " --> pdb=" O PRO E 161 " (cutoff:3.500A) removed outlier: 7.177A pdb=" N LEU E 163 " --> pdb=" O LYS E 138 " (cutoff:3.500A) removed outlier: 12.246A pdb=" N LYS E 138 " --> pdb=" O LEU E 163 " (cutoff:3.500A) removed outlier: 17.072A pdb=" N MET E 165 " --> pdb=" O SER E 136 " (cutoff:3.500A) removed outlier: 20.459A pdb=" N SER E 136 " --> pdb=" O MET E 165 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N LEU E 145 " --> pdb=" O LEU E 223 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N LEU E 223 " --> pdb=" O LEU E 145 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N HIS E 242 " --> pdb=" O GLU E 228 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 430 through 434 removed outlier: 3.748A pdb=" N TRP E 442 " --> pdb=" O GLU E 463 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'E' and resid 550 through 553 removed outlier: 3.518A pdb=" N GLY E 556 " --> pdb=" O VAL E 553 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 658 through 660 removed outlier: 3.759A pdb=" N TYR E 690 " --> pdb=" O SER E 659 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N LEU E 632 " --> pdb=" O ALA E 734 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N SER E 736 " --> pdb=" O LEU E 632 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N TRP E 634 " --> pdb=" O SER E 736 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'E' and resid 699 through 700 Processing sheet with id=AF1, first strand: chain 'E' and resid 713 through 717 Processing sheet with id=AF2, first strand: chain 'E' and resid 761 through 762 removed outlier: 6.349A pdb=" N LYS E 761 " --> pdb=" O LYS E 774 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF2 Processing sheet with id=AF3, first strand: chain 'E' and resid 843 through 845 removed outlier: 3.536A pdb=" N VAL E 844 " --> pdb=" O ARG E 907 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'E' and resid 853 through 854 removed outlier: 3.592A pdb=" N GLN E 894 " --> pdb=" O ILE E 902 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'F' and resid 56 through 58 Processing sheet with id=AF6, first strand: chain 'F' and resid 91 through 101 removed outlier: 8.195A pdb=" N SER F 92 " --> pdb=" O GLY F 162 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N GLY F 162 " --> pdb=" O SER F 92 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N PHE F 156 " --> pdb=" O TYR F 98 " (cutoff:3.500A) removed outlier: 8.252A pdb=" N HIS F 140 " --> pdb=" O PRO F 161 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N LEU F 163 " --> pdb=" O LYS F 138 " (cutoff:3.500A) removed outlier: 12.412A pdb=" N LYS F 138 " --> pdb=" O LEU F 163 " (cutoff:3.500A) removed outlier: 16.534A pdb=" N MET F 165 " --> pdb=" O SER F 136 " (cutoff:3.500A) removed outlier: 20.048A pdb=" N SER F 136 " --> pdb=" O MET F 165 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N HIS F 137 " --> pdb=" O VAL F 230 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N VAL F 230 " --> pdb=" O HIS F 137 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ILE F 139 " --> pdb=" O GLU F 228 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N GLU F 228 " --> pdb=" O ILE F 139 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N PHE F 141 " --> pdb=" O GLY F 226 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY F 226 " --> pdb=" O PHE F 141 " (cutoff:3.500A) removed outlier: 7.457A pdb=" N PHE F 143 " --> pdb=" O LYS F 224 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'F' and resid 430 through 434 removed outlier: 3.646A pdb=" N TRP F 442 " --> pdb=" O GLU F 463 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'F' and resid 550 through 553 removed outlier: 3.592A pdb=" N VAL F 557 " --> pdb=" O ILE F 568 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'F' and resid 658 through 660 removed outlier: 6.167A pdb=" N LEU F 632 " --> pdb=" O ALA F 734 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N SER F 736 " --> pdb=" O LEU F 632 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N TRP F 634 " --> pdb=" O SER F 736 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'F' and resid 699 through 700 Processing sheet with id=AG2, first strand: chain 'F' and resid 761 through 763 Processing sheet with id=AG3, first strand: chain 'F' and resid 843 through 845 Processing sheet with id=AG4, first strand: chain 'F' and resid 853 through 854 2173 hydrogen bonds defined for protein. 6240 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: 9.25 Time building geometry restraints manager: 4.17 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 10608 1.33 - 1.46: 9077 1.46 - 1.58: 21436 1.58 - 1.70: 33 1.70 - 1.83: 230 Bond restraints: 41384 Sorted by residual: bond pdb=" N3B ANP A1001 " pdb=" PG ANP A1001 " ideal model delta sigma weight residual 1.795 1.529 0.266 2.00e-02 2.50e+03 1.77e+02 bond pdb=" N3B ANP C1001 " pdb=" PG ANP C1001 " ideal model delta sigma weight residual 1.795 1.543 0.252 2.00e-02 2.50e+03 1.59e+02 bond pdb=" N3B ANP B1001 " pdb=" PG ANP B1001 " ideal model delta sigma weight residual 1.795 1.592 0.203 2.00e-02 2.50e+03 1.03e+02 bond pdb=" N3B ANP D1001 " pdb=" PG ANP D1001 " ideal model delta sigma weight residual 1.795 1.595 0.200 2.00e-02 2.50e+03 1.00e+02 bond pdb=" N3B ANP F1001 " pdb=" PG ANP F1001 " ideal model delta sigma weight residual 1.795 1.597 0.198 2.00e-02 2.50e+03 9.85e+01 ... (remaining 41379 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.20: 55483 3.20 - 6.40: 950 6.40 - 9.60: 27 9.60 - 12.80: 8 12.80 - 16.00: 5 Bond angle restraints: 56473 Sorted by residual: angle pdb=" N3B ANP A1001 " pdb=" PG ANP A1001 " pdb=" O2G ANP A1001 " ideal model delta sigma weight residual 101.05 117.05 -16.00 3.00e+00 1.11e-01 2.84e+01 angle pdb=" CB HIS C 782 " pdb=" CG HIS C 782 " pdb=" CD2 HIS C 782 " ideal model delta sigma weight residual 131.20 124.75 6.45 1.30e+00 5.92e-01 2.46e+01 angle pdb=" N ARG F 717 " pdb=" CA ARG F 717 " pdb=" C ARG F 717 " ideal model delta sigma weight residual 108.45 114.38 -5.93 1.26e+00 6.30e-01 2.22e+01 angle pdb=" N MET F 732 " pdb=" CA MET F 732 " pdb=" C MET F 732 " ideal model delta sigma weight residual 109.24 116.86 -7.62 1.63e+00 3.76e-01 2.19e+01 angle pdb=" CA LEU E 27 " pdb=" C LEU E 27 " pdb=" N GLU E 28 " ideal model delta sigma weight residual 117.07 122.32 -5.25 1.14e+00 7.69e-01 2.12e+01 ... (remaining 56468 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.56: 24159 35.56 - 71.12: 347 71.12 - 106.68: 50 106.68 - 142.24: 3 142.24 - 177.80: 2 Dihedral angle restraints: 24561 sinusoidal: 8364 harmonic: 16197 Sorted by residual: dihedral pdb=" O1A ANP B1001 " pdb=" O3A ANP B1001 " pdb=" PA ANP B1001 " pdb=" PB ANP B1001 " ideal model delta sinusoidal sigma weight residual 83.11 -94.69 177.80 1 3.00e+01 1.11e-03 2.13e+01 dihedral pdb=" O1A ANP A1001 " pdb=" O3A ANP A1001 " pdb=" PA ANP A1001 " pdb=" PB ANP A1001 " ideal model delta sinusoidal sigma weight residual 83.11 -111.20 -165.69 1 3.00e+01 1.11e-03 2.10e+01 dihedral pdb=" O1A ANP C1001 " pdb=" O3A ANP C1001 " pdb=" PA ANP C1001 " pdb=" PB ANP C1001 " ideal model delta sinusoidal sigma weight residual 83.11 -58.91 142.02 1 3.00e+01 1.11e-03 1.91e+01 ... (remaining 24558 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.129: 6024 0.129 - 0.257: 230 0.257 - 0.386: 11 0.386 - 0.515: 4 0.515 - 0.644: 2 Chirality restraints: 6271 Sorted by residual: chirality pdb=" P DT G 1 " pdb=" OP1 DT G 1 " pdb=" OP2 DT G 1 " pdb=" O5' DT G 1 " both_signs ideal model delta sigma weight residual True 2.35 -2.99 -0.64 2.00e-01 2.50e+01 1.04e+01 chirality pdb=" P DT G 2 " pdb=" OP1 DT G 2 " pdb=" OP2 DT G 2 " pdb=" O5' DT G 2 " both_signs ideal model delta sigma weight residual True 2.35 -2.90 -0.55 2.00e-01 2.50e+01 7.58e+00 chirality pdb=" P DT G 3 " pdb=" OP1 DT G 3 " pdb=" OP2 DT G 3 " pdb=" O5' DT G 3 " both_signs ideal model delta sigma weight residual True 2.35 -2.83 -0.48 2.00e-01 2.50e+01 5.83e+00 ... (remaining 6268 not shown) Planarity restraints: 7315 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DT G 6 " 0.092 2.00e-02 2.50e+03 6.56e-02 1.07e+02 pdb=" N1 DT G 6 " 0.029 2.00e-02 2.50e+03 pdb=" C2 DT G 6 " -0.023 2.00e-02 2.50e+03 pdb=" O2 DT G 6 " -0.120 2.00e-02 2.50e+03 pdb=" N3 DT G 6 " 0.017 2.00e-02 2.50e+03 pdb=" C4 DT G 6 " 0.035 2.00e-02 2.50e+03 pdb=" O4 DT G 6 " 0.084 2.00e-02 2.50e+03 pdb=" C5 DT G 6 " -0.015 2.00e-02 2.50e+03 pdb=" C7 DT G 6 " -0.099 2.00e-02 2.50e+03 pdb=" C6 DT G 6 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' ANP C1001 " 0.139 2.00e-02 2.50e+03 6.12e-02 1.03e+02 pdb=" C2 ANP C1001 " -0.017 2.00e-02 2.50e+03 pdb=" C4 ANP C1001 " -0.054 2.00e-02 2.50e+03 pdb=" C5 ANP C1001 " -0.044 2.00e-02 2.50e+03 pdb=" C6 ANP C1001 " 0.004 2.00e-02 2.50e+03 pdb=" C8 ANP C1001 " -0.024 2.00e-02 2.50e+03 pdb=" N1 ANP C1001 " 0.054 2.00e-02 2.50e+03 pdb=" N3 ANP C1001 " -0.071 2.00e-02 2.50e+03 pdb=" N6 ANP C1001 " 0.077 2.00e-02 2.50e+03 pdb=" N7 ANP C1001 " -0.040 2.00e-02 2.50e+03 pdb=" N9 ANP C1001 " -0.023 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DT G 7 " 0.087 2.00e-02 2.50e+03 5.79e-02 8.39e+01 pdb=" N1 DT G 7 " 0.012 2.00e-02 2.50e+03 pdb=" C2 DT G 7 " -0.018 2.00e-02 2.50e+03 pdb=" O2 DT G 7 " -0.110 2.00e-02 2.50e+03 pdb=" N3 DT G 7 " 0.028 2.00e-02 2.50e+03 pdb=" C4 DT G 7 " 0.028 2.00e-02 2.50e+03 pdb=" O4 DT G 7 " 0.069 2.00e-02 2.50e+03 pdb=" C5 DT G 7 " -0.015 2.00e-02 2.50e+03 pdb=" C7 DT G 7 " -0.083 2.00e-02 2.50e+03 pdb=" C6 DT G 7 " 0.001 2.00e-02 2.50e+03 ... (remaining 7312 not shown) Histogram of nonbonded interaction distances: 1.62 - 2.27: 16 2.27 - 2.93: 16617 2.93 - 3.59: 58581 3.59 - 4.24: 89004 4.24 - 4.90: 150836 Nonbonded interactions: 315054 Sorted by model distance: nonbonded pdb=" O2G ANP B1001 " pdb="MG MG B1002 " model vdw 1.618 2.170 nonbonded pdb=" O3G ANP C1001 " pdb="MG MG C1002 " model vdw 1.879 2.170 nonbonded pdb=" O2B ANP A1001 " pdb="MG MG A1002 " model vdw 1.886 2.170 nonbonded pdb=" O2B ANP C1001 " pdb="MG MG C1002 " model vdw 1.978 2.170 nonbonded pdb=" O2G ANP A1001 " pdb="MG MG A1002 " model vdw 1.979 2.170 ... (remaining 315049 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 9 through 274 or resid 285 through 293 or (resid 294 and ( \ name N or name CA or name C or name O or name CB )) or resid 295 through 301 or \ (resid 302 and (name N or name CA or name C or name O or name CB )) or resid 303 \ through 315 or (resid 316 through 317 and (name N or name CA or name C or name \ O or name CB )) or resid 318 through 335 or (resid 336 and (name N or name CA or \ name C or name O or name CB )) or resid 337 through 456 or (resid 457 and (name \ N or name CA or name C or name O or name CB )) or resid 458 through 550 or (res \ id 551 and (name N or name CA or name C or name O or name CB )) or resid 552 thr \ ough 600 or (resid 601 and (name N or name CA or name C or name O or name CB )) \ or resid 602 through 680 or (resid 681 and (name N or name CA or name C or name \ O or name CB )) or resid 682 or (resid 683 and (name N or name CA or name C or n \ ame O or name CB )) or resid 684 through 691 or (resid 692 through 693 and (name \ N or name CA or name C or name O or name CB )) or resid 694 through 698 or (res \ id 699 and (name N or name CA or name C or name O or name CB )) or resid 700 thr \ ough 704 or (resid 705 and (name N or name CA or name C or name O or name CB )) \ or resid 706 through 707 or (resid 708 and (name N or name CA or name C or name \ O or name CB )) or resid 709 or (resid 710 and (name N or name CA or name C or n \ ame O or name CB )) or resid 711 through 712 or (resid 713 and (name N or name C \ A or name C or name O or name CB )) or resid 714 through 716 or (resid 717 and ( \ name N or name CA or name C or name O or name CB )) or resid 718 or resid 723 th \ rough 725 or (resid 726 and (name N or name CA or name C or name O or name CB )) \ or resid 727 through 740 or (resid 741 and (name N or name CA or name C or name \ O or name CB )) or resid 742 through 769 or (resid 770 and (name N or name CA o \ r name C or name O or name CB )) or resid 771 through 772 or (resid 773 and (nam \ e N or name CA or name C or name O or name CB )) or resid 774 through 840 or (re \ sid 841 through 842 and (name N or name CA or name C or name O or name CB )) or \ resid 843 through 853 or (resid 854 and (name N or name CA or name C or name O o \ r name CB )) or resid 855 through 858 or (resid 859 and (name N or name CA or na \ me C or name O or name CB )) or resid 860 through 863 or (resid 864 and (name N \ or name CA or name C or name O or name CB )) or resid 865 through 877 or (resid \ 878 and (name N or name CA or name C or name O or name CB )) or resid 879 or (re \ sid 880 and (name N or name CA or name C or name O or name CB )) or resid 881 th \ rough 888 or (resid 889 and (name N or name CA or name C or name O or name CB )) \ or resid 890 or (resid 891 and (name N or name CA or name C or name O or name C \ B )) or resid 892 or (resid 893 through 894 and (name N or name CA or name C or \ name O or name CB )) or resid 895 through 900 or (resid 901 and (name N or name \ CA or name C or name O or name CB )) or resid 902 or (resid 903 through 904 and \ (name N or name CA or name C or name O or name CB )) or resid 905 through 906 or \ (resid 907 through 908 and (name N or name CA or name C or name O or name CB )) \ or resid 909 through 914 or (resid 915 and (name N or name CA or name C or name \ O or name CB )) or resid 916 through 949)) selection = (chain 'B' and (resid 9 through 289 or (resid 290 and (name N or name CA or name \ C or name O or name CB )) or resid 291 through 293 or (resid 294 and (name N or \ name CA or name C or name O or name CB )) or resid 295 through 301 or (resid 30 \ 2 and (name N or name CA or name C or name O or name CB )) or resid 303 through \ 315 or (resid 316 through 317 and (name N or name CA or name C or name O or name \ CB )) or resid 318 through 335 or (resid 336 and (name N or name CA or name C o \ r name O or name CB )) or resid 337 through 358 or (resid 359 and (name N or nam \ e CA or name C or name O or name CB )) or resid 360 through 366 or (resid 367 th \ rough 368 and (name N or name CA or name C or name O or name CB )) or resid 369 \ or (resid 370 through 371 and (name N or name CA or name C or name O or name CB \ )) or resid 372 through 413 or (resid 414 and (name N or name CA or name C or na \ me O or name CB )) or resid 415 through 456 or (resid 457 and (name N or name CA \ or name C or name O or name CB )) or resid 458 through 550 or (resid 551 and (n \ ame N or name CA or name C or name O or name CB )) or resid 552 through 600 or ( \ resid 601 and (name N or name CA or name C or name O or name CB )) or resid 602 \ through 666 or (resid 667 and (name N or name CA or name C or name O or name CB \ )) or resid 668 through 670 or (resid 671 through 674 and (name N or name CA or \ name C or name O or name CB )) or resid 675 through 680 or (resid 681 and (name \ N or name CA or name C or name O or name CB )) or resid 682 or (resid 683 and (n \ ame N or name CA or name C or name O or name CB )) or resid 684 through 691 or ( \ resid 692 through 693 and (name N or name CA or name C or name O or name CB )) o \ r resid 694 through 698 or (resid 699 and (name N or name CA or name C or name O \ or name CB )) or resid 700 through 704 or (resid 705 and (name N or name CA or \ name C or name O or name CB )) or resid 706 through 707 or (resid 708 and (name \ N or name CA or name C or name O or name CB )) or resid 709 or (resid 710 and (n \ ame N or name CA or name C or name O or name CB )) or resid 711 through 712 or ( \ resid 713 and (name N or name CA or name C or name O or name CB )) or resid 714 \ through 716 or (resid 717 and (name N or name CA or name C or name O or name CB \ )) or resid 718 or resid 723 through 725 or (resid 726 and (name N or name CA or \ name C or name O or name CB )) or resid 727 or (resid 728 and (name N or name C \ A or name C or name O or name CB )) or resid 729 through 740 or (resid 741 and ( \ name N or name CA or name C or name O or name CB )) or resid 742 through 769 or \ (resid 770 and (name N or name CA or name C or name O or name CB )) or resid 771 \ through 772 or (resid 773 and (name N or name CA or name C or name O or name CB \ )) or resid 774 through 780 or (resid 781 and (name N or name CA or name C or n \ ame O or name CB )) or resid 782 through 813 or (resid 814 and (name N or name C \ A or name C or name O or name CB )) or resid 815 through 834 or (resid 835 and ( \ name N or name CA or name C or name O or name CB )) or resid 836 through 840 or \ (resid 841 through 842 and (name N or name CA or name C or name O or name CB )) \ or resid 843 through 851 or (resid 852 and (name N or name CA or name C or name \ O or name CB )) or resid 853 or (resid 854 and (name N or name CA or name C or n \ ame O or name CB )) or resid 855 through 857 or (resid 858 through 859 and (name \ N or name CA or name C or name O or name CB )) or resid 860 through 863 or (res \ id 864 and (name N or name CA or name C or name O or name CB )) or resid 865 or \ (resid 866 and (name N or name CA or name C or name O or name CB )) or resid 867 \ through 877 or (resid 878 and (name N or name CA or name C or name O or name CB \ )) or resid 879 or (resid 880 and (name N or name CA or name C or name O or nam \ e CB )) or resid 881 through 883 or (resid 884 and (name N or name CA or name C \ or name O or name CB )) or resid 885 through 888 or (resid 889 and (name N or na \ me CA or name C or name O or name CB )) or resid 890 through 892 or (resid 893 t \ hrough 894 and (name N or name CA or name C or name O or name CB )) or resid 895 \ through 900 or (resid 901 and (name N or name CA or name C or name O or name CB \ )) or resid 902 or (resid 903 through 904 and (name N or name CA or name C or n \ ame O or name CB )) or resid 905 through 907 or (resid 908 and (name N or name C \ A or name C or name O or name CB )) or resid 909 through 914 or (resid 915 and ( \ name N or name CA or name C or name O or name CB )) or resid 916 through 947 or \ (resid 948 through 949 and (name N or name CA or name C or name O or name CB ))) \ ) selection = (chain 'C' and (resid 9 through 289 or (resid 290 and (name N or name CA or name \ C or name O or name CB )) or resid 291 through 293 or (resid 294 and (name N or \ name CA or name C or name O or name CB )) or resid 295 through 301 or (resid 30 \ 2 and (name N or name CA or name C or name O or name CB )) or resid 303 through \ 315 or (resid 316 through 317 and (name N or name CA or name C or name O or name \ CB )) or resid 318 through 335 or (resid 336 and (name N or name CA or name C o \ r name O or name CB )) or resid 337 through 358 or (resid 359 and (name N or nam \ e CA or name C or name O or name CB )) or resid 360 through 366 or (resid 367 th \ rough 368 and (name N or name CA or name C or name O or name CB )) or resid 369 \ or (resid 370 through 371 and (name N or name CA or name C or name O or name CB \ )) or resid 372 through 393 or (resid 394 and (name N or name CA or name C or na \ me O or name CB )) or resid 395 through 413 or (resid 414 and (name N or name CA \ or name C or name O or name CB )) or resid 415 through 456 or (resid 457 and (n \ ame N or name CA or name C or name O or name CB )) or resid 458 through 550 or ( \ resid 551 and (name N or name CA or name C or name O or name CB )) or resid 552 \ through 575 or (resid 576 and (name N or name CA or name C or name O or name CB \ )) or resid 577 through 600 or (resid 601 and (name N or name CA or name C or na \ me O or name CB )) or resid 602 through 666 or (resid 667 and (name N or name CA \ or name C or name O or name CB )) or resid 668 through 670 or (resid 671 throug \ h 674 and (name N or name CA or name C or name O or name CB )) or resid 675 thro \ ugh 680 or (resid 681 and (name N or name CA or name C or name O or name CB )) o \ r resid 682 or (resid 683 and (name N or name CA or name C or name O or name CB \ )) or resid 684 through 691 or (resid 692 through 693 and (name N or name CA or \ name C or name O or name CB )) or resid 694 through 698 or (resid 699 and (name \ N or name CA or name C or name O or name CB )) or resid 700 through 707 or (resi \ d 708 and (name N or name CA or name C or name O or name CB )) or resid 709 or ( \ resid 710 and (name N or name CA or name C or name O or name CB )) or resid 711 \ through 712 or (resid 713 and (name N or name CA or name C or name O or name CB \ )) or resid 714 through 716 or (resid 717 and (name N or name CA or name C or na \ me O or name CB )) or resid 718 or resid 723 through 725 or (resid 726 and (name \ N or name CA or name C or name O or name CB )) or resid 727 or (resid 728 and ( \ name N or name CA or name C or name O or name CB )) or resid 729 through 740 or \ (resid 741 and (name N or name CA or name C or name O or name CB )) or resid 742 \ through 769 or (resid 770 and (name N or name CA or name C or name O or name CB \ )) or resid 771 through 772 or (resid 773 and (name N or name CA or name C or n \ ame O or name CB )) or resid 774 through 780 or (resid 781 and (name N or name C \ A or name C or name O or name CB )) or resid 782 through 813 or (resid 814 and ( \ name N or name CA or name C or name O or name CB )) or resid 815 through 834 or \ (resid 835 and (name N or name CA or name C or name O or name CB )) or resid 836 \ through 840 or (resid 841 through 842 and (name N or name CA or name C or name \ O or name CB )) or resid 843 through 851 or (resid 852 and (name N or name CA or \ name C or name O or name CB )) or resid 853 or (resid 854 and (name N or name C \ A or name C or name O or name CB )) or resid 855 through 858 or (resid 859 and ( \ name N or name CA or name C or name O or name CB )) or resid 860 through 863 or \ (resid 864 and (name N or name CA or name C or name O or name CB )) or resid 865 \ or (resid 866 and (name N or name CA or name C or name O or name CB )) or resid \ 867 through 877 or (resid 878 and (name N or name CA or name C or name O or nam \ e CB )) or resid 879 or (resid 880 and (name N or name CA or name C or name O or \ name CB )) or resid 881 through 890 or (resid 891 and (name N or name CA or nam \ e C or name O or name CB )) or resid 892 through 893 or (resid 894 and (name N o \ r name CA or name C or name O or name CB )) or resid 895 through 902 or (resid 9 \ 03 through 904 and (name N or name CA or name C or name O or name CB )) or resid \ 905 through 906 or (resid 907 through 908 and (name N or name CA or name C or n \ ame O or name CB )) or resid 909 through 918 or resid 936 through 947 or (resid \ 948 through 949 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'D' and (resid 9 through 289 or (resid 290 and (name N or name CA or name \ C or name O or name CB )) or resid 291 through 293 or (resid 294 and (name N or \ name CA or name C or name O or name CB )) or resid 295 through 301 or (resid 30 \ 2 and (name N or name CA or name C or name O or name CB )) or resid 303 through \ 315 or (resid 316 through 317 and (name N or name CA or name C or name O or name \ CB )) or resid 318 through 335 or (resid 336 and (name N or name CA or name C o \ r name O or name CB )) or resid 337 through 358 or (resid 359 and (name N or nam \ e CA or name C or name O or name CB )) or resid 360 through 366 or (resid 367 th \ rough 368 and (name N or name CA or name C or name O or name CB )) or resid 369 \ or (resid 370 through 371 and (name N or name CA or name C or name O or name CB \ )) or resid 372 through 413 or (resid 414 and (name N or name CA or name C or na \ me O or name CB )) or resid 415 through 456 or (resid 457 and (name N or name CA \ or name C or name O or name CB )) or resid 458 through 550 or (resid 551 and (n \ ame N or name CA or name C or name O or name CB )) or resid 552 through 575 or ( \ resid 576 and (name N or name CA or name C or name O or name CB )) or resid 577 \ through 600 or (resid 601 and (name N or name CA or name C or name O or name CB \ )) or resid 602 through 666 or (resid 667 and (name N or name CA or name C or na \ me O or name CB )) or resid 668 through 670 or (resid 671 through 674 and (name \ N or name CA or name C or name O or name CB )) or resid 675 through 680 or (resi \ d 681 and (name N or name CA or name C or name O or name CB )) or resid 682 thro \ ugh 692 or (resid 693 and (name N or name CA or name C or name O or name CB )) o \ r resid 694 through 698 or (resid 699 and (name N or name CA or name C or name O \ or name CB )) or resid 700 through 704 or (resid 705 and (name N or name CA or \ name C or name O or name CB )) or resid 706 through 709 or (resid 710 and (name \ N or name CA or name C or name O or name CB )) or resid 711 through 712 or (resi \ d 713 and (name N or name CA or name C or name O or name CB )) or resid 714 thro \ ugh 716 or (resid 717 and (name N or name CA or name C or name O or name CB )) o \ r resid 718 or resid 723 through 725 or (resid 726 and (name N or name CA or nam \ e C or name O or name CB )) or resid 727 or (resid 728 and (name N or name CA or \ name C or name O or name CB )) or resid 729 through 740 or (resid 741 and (name \ N or name CA or name C or name O or name CB )) or resid 742 through 769 or (res \ id 770 and (name N or name CA or name C or name O or name CB )) or resid 771 thr \ ough 772 or (resid 773 and (name N or name CA or name C or name O or name CB )) \ or resid 774 through 780 or (resid 781 and (name N or name CA or name C or name \ O or name CB )) or resid 782 through 813 or (resid 814 and (name N or name CA or \ name C or name O or name CB )) or resid 815 through 834 or (resid 835 and (name \ N or name CA or name C or name O or name CB )) or resid 836 or (resid 837 and ( \ name N or name CA or name C or name O or name CB )) or resid 838 through 840 or \ (resid 841 through 842 and (name N or name CA or name C or name O or name CB )) \ or resid 843 through 851 or (resid 852 and (name N or name CA or name C or name \ O or name CB )) or resid 853 or (resid 854 and (name N or name CA or name C or n \ ame O or name CB )) or resid 855 through 857 or (resid 858 through 859 and (name \ N or name CA or name C or name O or name CB )) or resid 860 through 863 or (res \ id 864 and (name N or name CA or name C or name O or name CB )) or resid 865 or \ (resid 866 and (name N or name CA or name C or name O or name CB )) or resid 867 \ through 877 or (resid 878 and (name N or name CA or name C or name O or name CB \ )) or resid 879 or (resid 880 and (name N or name CA or name C or name O or nam \ e CB )) or resid 881 through 883 or (resid 884 and (name N or name CA or name C \ or name O or name CB )) or resid 885 through 888 or (resid 889 and (name N or na \ me CA or name C or name O or name CB )) or resid 890 or (resid 891 and (name N o \ r name CA or name C or name O or name CB )) or resid 892 or (resid 893 through 8 \ 94 and (name N or name CA or name C or name O or name CB )) or resid 895 through \ 900 or (resid 901 and (name N or name CA or name C or name O or name CB )) or r \ esid 902 or (resid 903 through 904 and (name N or name CA or name C or name O or \ name CB )) or resid 905 through 906 or (resid 907 through 908 and (name N or na \ me CA or name C or name O or name CB )) or resid 909 through 914 or (resid 915 a \ nd (name N or name CA or name C or name O or name CB )) or resid 916 through 918 \ or resid 936 through 947 or (resid 948 through 949 and (name N or name CA or na \ me C or name O or name CB )))) selection = (chain 'E' and (resid 9 through 358 or (resid 359 and (name N or name CA or name \ C or name O or name CB )) or resid 360 through 366 or (resid 367 through 368 an \ d (name N or name CA or name C or name O or name CB )) or resid 369 or (resid 37 \ 0 through 371 and (name N or name CA or name C or name O or name CB )) or resid \ 372 through 393 or (resid 394 and (name N or name CA or name C or name O or name \ CB )) or resid 395 through 413 or (resid 414 and (name N or name CA or name C o \ r name O or name CB )) or resid 415 through 575 or (resid 576 and (name N or nam \ e CA or name C or name O or name CB )) or resid 577 through 600 or (resid 601 an \ d (name N or name CA or name C or name O or name CB )) or resid 602 through 666 \ or (resid 667 and (name N or name CA or name C or name O or name CB )) or resid \ 668 through 670 or (resid 671 through 674 and (name N or name CA or name C or na \ me O or name CB )) or resid 675 through 680 or (resid 681 and (name N or name CA \ or name C or name O or name CB )) or resid 682 or (resid 683 and (name N or nam \ e CA or name C or name O or name CB )) or resid 684 through 691 or (resid 692 th \ rough 693 and (name N or name CA or name C or name O or name CB )) or resid 694 \ through 704 or (resid 705 and (name N or name CA or name C or name O or name CB \ )) or resid 706 through 707 or (resid 708 and (name N or name CA or name C or na \ me O or name CB )) or resid 709 through 712 or (resid 713 and (name N or name CA \ or name C or name O or name CB )) or resid 714 through 716 or (resid 717 and (n \ ame N or name CA or name C or name O or name CB )) or resid 718 or resid 723 thr \ ough 725 or (resid 726 and (name N or name CA or name C or name O or name CB )) \ or resid 727 or (resid 728 and (name N or name CA or name C or name O or name CB \ )) or resid 729 through 769 or (resid 770 and (name N or name CA or name C or n \ ame O or name CB )) or resid 771 through 772 or (resid 773 and (name N or name C \ A or name C or name O or name CB )) or resid 774 through 780 or (resid 781 and ( \ name N or name CA or name C or name O or name CB )) or resid 782 through 813 or \ (resid 814 and (name N or name CA or name C or name O or name CB )) or resid 815 \ through 834 or (resid 835 and (name N or name CA or name C or name O or name CB \ )) or resid 836 or (resid 837 and (name N or name CA or name C or name O or nam \ e CB )) or resid 838 through 851 or (resid 852 and (name N or name CA or name C \ or name O or name CB )) or resid 853 through 857 or (resid 858 through 859 and ( \ name N or name CA or name C or name O or name CB )) or resid 860 through 865 or \ (resid 866 and (name N or name CA or name C or name O or name CB )) or resid 867 \ through 883 or (resid 884 and (name N or name CA or name C or name O or name CB \ )) or resid 885 through 888 or (resid 889 and (name N or name CA or name C or n \ ame O or name CB )) or resid 890 or (resid 891 and (name N or name CA or name C \ or name O or name CB )) or resid 892 or (resid 893 through 894 and (name N or na \ me CA or name C or name O or name CB )) or resid 895 through 900 or (resid 901 a \ nd (name N or name CA or name C or name O or name CB )) or resid 902 through 903 \ or (resid 904 and (name N or name CA or name C or name O or name CB )) or resid \ 905 through 906 or (resid 907 through 908 and (name N or name CA or name C or n \ ame O or name CB )) or resid 909 through 914 or (resid 915 and (name N or name C \ A or name C or name O or name CB )) or resid 916 through 918 or resid 936 throug \ h 947 or (resid 948 through 949 and (name N or name CA or name C or name O or na \ me CB )))) selection = (chain 'F' and (resid 9 through 289 or (resid 290 and (name N or name CA or name \ C or name O or name CB )) or resid 291 through 293 or (resid 294 and (name N or \ name CA or name C or name O or name CB )) or resid 295 through 301 or (resid 30 \ 2 and (name N or name CA or name C or name O or name CB )) or resid 303 through \ 315 or (resid 316 through 317 and (name N or name CA or name C or name O or name \ CB )) or resid 318 through 335 or (resid 336 and (name N or name CA or name C o \ r name O or name CB )) or resid 337 through 358 or (resid 359 and (name N or nam \ e CA or name C or name O or name CB )) or resid 360 through 366 or (resid 367 th \ rough 368 and (name N or name CA or name C or name O or name CB )) or resid 369 \ or (resid 370 through 371 and (name N or name CA or name C or name O or name CB \ )) or resid 372 through 393 or (resid 394 and (name N or name CA or name C or na \ me O or name CB )) or resid 395 through 413 or (resid 414 and (name N or name CA \ or name C or name O or name CB )) or resid 415 through 456 or (resid 457 and (n \ ame N or name CA or name C or name O or name CB )) or resid 458 through 550 or ( \ resid 551 and (name N or name CA or name C or name O or name CB )) or resid 552 \ through 575 or (resid 576 and (name N or name CA or name C or name O or name CB \ )) or resid 577 through 666 or (resid 667 and (name N or name CA or name C or na \ me O or name CB )) or resid 668 through 670 or (resid 671 through 674 and (name \ N or name CA or name C or name O or name CB )) or resid 675 through 682 or (resi \ d 683 and (name N or name CA or name C or name O or name CB )) or resid 684 thro \ ugh 691 or (resid 692 through 693 and (name N or name CA or name C or name O or \ name CB )) or resid 694 through 698 or (resid 699 and (name N or name CA or name \ C or name O or name CB )) or resid 700 through 704 or (resid 705 and (name N or \ name CA or name C or name O or name CB )) or resid 706 through 707 or (resid 70 \ 8 and (name N or name CA or name C or name O or name CB )) or resid 709 or (resi \ d 710 and (name N or name CA or name C or name O or name CB )) or resid 711 thro \ ugh 740 or (resid 741 and (name N or name CA or name C or name O or name CB )) o \ r resid 742 through 780 or (resid 781 and (name N or name CA or name C or name O \ or name CB )) or resid 782 through 813 or (resid 814 and (name N or name CA or \ name C or name O or name CB )) or resid 815 through 834 or (resid 835 and (name \ N or name CA or name C or name O or name CB )) or resid 836 or (resid 837 and (n \ ame N or name CA or name C or name O or name CB )) or resid 838 through 840 or ( \ resid 841 through 842 and (name N or name CA or name C or name O or name CB )) o \ r resid 843 through 851 or (resid 852 and (name N or name CA or name C or name O \ or name CB )) or resid 853 or (resid 854 and (name N or name CA or name C or na \ me O or name CB )) or resid 855 through 857 or (resid 858 through 859 and (name \ N or name CA or name C or name O or name CB )) or resid 860 through 863 or (resi \ d 864 and (name N or name CA or name C or name O or name CB )) or resid 865 or ( \ resid 866 and (name N or name CA or name C or name O or name CB )) or resid 867 \ through 877 or (resid 878 and (name N or name CA or name C or name O or name CB \ )) or resid 879 or (resid 880 and (name N or name CA or name C or name O or name \ CB )) or resid 881 through 883 or (resid 884 and (name N or name CA or name C o \ r name O or name CB )) or resid 885 through 888 or (resid 889 and (name N or nam \ e CA or name C or name O or name CB )) or resid 890 or (resid 891 and (name N or \ name CA or name C or name O or name CB )) or resid 892 or (resid 893 through 89 \ 4 and (name N or name CA or name C or name O or name CB )) or resid 895 through \ 900 or (resid 901 and (name N or name CA or name C or name O or name CB )) or re \ sid 902 or (resid 903 through 904 and (name N or name CA or name C or name O or \ name CB )) or resid 905 through 906 or (resid 907 through 908 and (name N or nam \ e CA or name C or name O or name CB )) or resid 909 through 914 or (resid 915 an \ d (name N or name CA or name C or name O or name CB )) or resid 916 through 947 \ or (resid 948 through 949 and (name N or name CA or name C or name O or name CB \ )))) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.010 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 0.600 Check model and map are aligned: 0.110 Set scattering table: 0.110 Process input model: 37.400 Find NCS groups from input model: 1.000 Set up NCS constraints: 0.080 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.210 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 42.560 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8087 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 : 0.007 0.266 41384 Z= 0.380 Angle : 0.944 15.999 56473 Z= 0.595 Chirality : 0.058 0.644 6271 Planarity : 0.007 0.118 7315 Dihedral : 13.746 177.797 14053 Min Nonbonded Distance : 1.618 Molprobity Statistics. All-atom Clashscore : 2.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 0.64 % Allowed : 0.64 % Favored : 98.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.31 (0.11), residues: 5450 helix: 1.67 (0.11), residues: 2498 sheet: 0.79 (0.22), residues: 552 loop : 0.12 (0.13), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG A 538 TYR 0.110 0.005 TYR A 669 PHE 0.086 0.003 PHE E 680 TRP 0.102 0.006 TRP F 634 HIS 0.014 0.001 HIS F 577 Details of bonding type rmsd covalent geometry : bond 0.00662 (41384) covalent geometry : angle 0.94401 (56473) hydrogen bonds : bond 0.17253 ( 2155) hydrogen bonds : angle 6.51507 ( 6240) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 484 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 462 time to evaluate : 1.366 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 HIS cc_start: 0.8849 (m90) cc_final: 0.8414 (m90) REVERT: A 426 MET cc_start: 0.7725 (mmm) cc_final: 0.7513 (mmm) REVERT: B 862 TYR cc_start: 0.8606 (t80) cc_final: 0.8318 (t80) REVERT: C 718 GLU cc_start: 0.6184 (tp30) cc_final: 0.5524 (tp30) REVERT: C 722 LYS cc_start: 0.8927 (mtmm) cc_final: 0.8669 (mtmm) REVERT: D 335 TYR cc_start: 0.8497 (m-10) cc_final: 0.8225 (m-10) REVERT: E 395 GLU cc_start: 0.8298 (tp30) cc_final: 0.8034 (tp30) REVERT: E 948 ASN cc_start: 0.8386 (OUTLIER) cc_final: 0.7850 (p0) REVERT: F 288 HIS cc_start: 0.8308 (m90) cc_final: 0.7584 (m-70) REVERT: F 551 LEU cc_start: 0.9011 (tp) cc_final: 0.8770 (tp) outliers start: 22 outliers final: 2 residues processed: 480 average time/residue: 0.2516 time to fit residues: 188.7591 Evaluate side-chains 280 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 277 time to evaluate : 1.351 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 691 PHE Chi-restraints excluded: chain E residue 948 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 394 optimal weight: 0.9990 chunk 430 optimal weight: 2.9990 chunk 41 optimal weight: 2.9990 chunk 265 optimal weight: 20.0000 chunk 523 optimal weight: 0.0670 chunk 497 optimal weight: 0.8980 chunk 414 optimal weight: 1.9990 chunk 310 optimal weight: 0.9990 chunk 488 optimal weight: 6.9990 chunk 366 optimal weight: 40.0000 chunk 223 optimal weight: 0.5980 overall best weight: 0.7122 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 491 HIS ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 GLN B 720 ASN C 368 HIS C 727 GLN C 765 ASN D 308 ASN D 494 GLN D 765 ASN D 782 HIS E 304 HIS E 389 GLN E 437 ASN E 542 GLN F 836 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3983 r_free = 0.3983 target = 0.113819 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 73)----------------| | r_work = 0.3140 r_free = 0.3140 target = 0.070582 restraints weight = 116852.143| |-----------------------------------------------------------------------------| r_work (start): 0.3031 rms_B_bonded: 3.55 r_work: 0.2843 rms_B_bonded: 4.04 restraints_weight: 0.5000 r_work (final): 0.2843 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8327 moved from start: 0.1530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 41384 Z= 0.113 Angle : 0.498 7.902 56473 Z= 0.267 Chirality : 0.041 0.173 6271 Planarity : 0.004 0.080 7315 Dihedral : 9.136 174.444 6145 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 3.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 0.64 % Allowed : 4.54 % Favored : 94.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.50 (0.12), residues: 5450 helix: 1.86 (0.10), residues: 2516 sheet: 0.45 (0.20), residues: 655 loop : 0.28 (0.13), residues: 2279 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG E 376 TYR 0.021 0.001 TYR A 853 PHE 0.018 0.001 PHE B 838 TRP 0.050 0.001 TRP B 865 HIS 0.011 0.001 HIS D 296 Details of bonding type rmsd covalent geometry : bond 0.00228 (41384) covalent geometry : angle 0.49778 (56473) hydrogen bonds : bond 0.03957 ( 2155) hydrogen bonds : angle 4.81982 ( 6240) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 323 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 301 time to evaluate : 1.537 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 HIS cc_start: 0.9104 (m90) cc_final: 0.8641 (m90) REVERT: A 439 LYS cc_start: 0.9003 (mtpp) cc_final: 0.8729 (mttm) REVERT: A 662 ASN cc_start: 0.8226 (t0) cc_final: 0.7985 (t0) REVERT: A 681 MET cc_start: 0.8964 (tpp) cc_final: 0.8731 (tpp) REVERT: A 721 GLN cc_start: 0.6836 (mp10) cc_final: 0.6435 (mp10) REVERT: A 878 LEU cc_start: 0.9251 (pp) cc_final: 0.9021 (tt) REVERT: B 299 GLU cc_start: 0.9216 (mm-30) cc_final: 0.8961 (mm-30) REVERT: B 467 ASP cc_start: 0.8751 (m-30) cc_final: 0.8508 (m-30) REVERT: C 299 GLU cc_start: 0.9166 (mm-30) cc_final: 0.8911 (mp0) REVERT: C 404 GLU cc_start: 0.9284 (tp30) cc_final: 0.8801 (tp30) REVERT: C 486 GLU cc_start: 0.9356 (tp30) cc_final: 0.9045 (tm-30) REVERT: C 665 LEU cc_start: 0.8844 (tp) cc_final: 0.8623 (mt) REVERT: C 718 GLU cc_start: 0.6444 (tp30) cc_final: 0.6018 (tp30) REVERT: C 830 LYS cc_start: 0.9354 (OUTLIER) cc_final: 0.9011 (mtmm) REVERT: D 294 MET cc_start: 0.8867 (tpp) cc_final: 0.8611 (mmt) REVERT: D 299 GLU cc_start: 0.9100 (mp0) cc_final: 0.8837 (mp0) REVERT: D 404 GLU cc_start: 0.9200 (tp30) cc_final: 0.8973 (tp30) REVERT: D 707 GLU cc_start: 0.8633 (tt0) cc_final: 0.8315 (tt0) REVERT: D 722 LYS cc_start: 0.9124 (mmmm) cc_final: 0.8845 (mmmm) REVERT: E 299 GLU cc_start: 0.9037 (mp0) cc_final: 0.8798 (mp0) REVERT: E 395 GLU cc_start: 0.9071 (tp30) cc_final: 0.8577 (tp30) REVERT: E 439 LYS cc_start: 0.8823 (ttmm) cc_final: 0.8556 (ttmm) REVERT: E 452 MET cc_start: 0.9462 (ptt) cc_final: 0.9152 (ptp) REVERT: E 674 GLU cc_start: 0.8941 (pm20) cc_final: 0.8733 (pm20) REVERT: E 684 LYS cc_start: 0.9476 (ttpp) cc_final: 0.9236 (mtpp) REVERT: E 707 GLU cc_start: 0.8841 (pp20) cc_final: 0.8114 (pp20) REVERT: E 724 GLU cc_start: 0.8496 (tp30) cc_final: 0.8101 (tp30) REVERT: F 551 LEU cc_start: 0.9388 (tp) cc_final: 0.9029 (tp) outliers start: 22 outliers final: 11 residues processed: 315 average time/residue: 0.2290 time to fit residues: 119.5935 Evaluate side-chains 273 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 261 time to evaluate : 1.120 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 464 VAL Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 634 TRP Chi-restraints excluded: chain A residue 639 CYS Chi-restraints excluded: chain A residue 906 CYS Chi-restraints excluded: chain B residue 696 LYS Chi-restraints excluded: chain B residue 699 ILE Chi-restraints excluded: chain C residue 699 ILE Chi-restraints excluded: chain C residue 830 LYS Chi-restraints excluded: chain E residue 464 VAL Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain F residue 836 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 384 optimal weight: 0.7980 chunk 395 optimal weight: 5.9990 chunk 541 optimal weight: 6.9990 chunk 401 optimal weight: 0.9990 chunk 525 optimal weight: 20.0000 chunk 257 optimal weight: 10.0000 chunk 34 optimal weight: 7.9990 chunk 26 optimal weight: 40.0000 chunk 64 optimal weight: 8.9990 chunk 411 optimal weight: 4.9990 chunk 484 optimal weight: 3.9990 overall best weight: 3.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 910 HIS B 542 GLN B 577 HIS D 577 HIS E 304 HIS E 437 ASN E 487 HIS F 640 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.109854 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3038 r_free = 0.3038 target = 0.066395 restraints weight = 117745.681| |-----------------------------------------------------------------------------| r_work (start): 0.2923 rms_B_bonded: 3.45 r_work: 0.2732 rms_B_bonded: 3.94 restraints_weight: 0.5000 r_work (final): 0.2732 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8489 moved from start: 0.2504 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.069 41384 Z= 0.254 Angle : 0.561 12.558 56473 Z= 0.298 Chirality : 0.043 0.225 6271 Planarity : 0.004 0.084 7315 Dihedral : 8.243 176.331 6139 Min Nonbonded Distance : 1.812 Molprobity Statistics. All-atom Clashscore : 4.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 0.98 % Allowed : 6.05 % Favored : 92.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.40 (0.11), residues: 5450 helix: 1.84 (0.10), residues: 2516 sheet: 0.33 (0.20), residues: 668 loop : 0.18 (0.13), residues: 2266 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG E 779 TYR 0.035 0.002 TYR F 853 PHE 0.019 0.002 PHE A 838 TRP 0.024 0.001 TRP B 865 HIS 0.020 0.001 HIS F 836 Details of bonding type rmsd covalent geometry : bond 0.00582 (41384) covalent geometry : angle 0.56108 (56473) hydrogen bonds : bond 0.04452 ( 2155) hydrogen bonds : angle 4.62873 ( 6240) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 302 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 268 time to evaluate : 1.688 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 HIS cc_start: 0.9158 (m90) cc_final: 0.8682 (m90) REVERT: A 439 LYS cc_start: 0.9184 (mtpp) cc_final: 0.8904 (mttm) REVERT: A 721 GLN cc_start: 0.7058 (OUTLIER) cc_final: 0.6616 (mp10) REVERT: A 843 VAL cc_start: 0.8420 (OUTLIER) cc_final: 0.8124 (m) REVERT: A 862 TYR cc_start: 0.8663 (t80) cc_final: 0.8454 (t80) REVERT: A 878 LEU cc_start: 0.9183 (pp) cc_final: 0.8934 (tp) REVERT: C 299 GLU cc_start: 0.9279 (mm-30) cc_final: 0.9077 (mp0) REVERT: C 404 GLU cc_start: 0.9352 (tp30) cc_final: 0.8897 (tp30) REVERT: C 486 GLU cc_start: 0.9365 (tp30) cc_final: 0.9152 (tm-30) REVERT: C 724 GLU cc_start: 0.8437 (OUTLIER) cc_final: 0.7958 (pm20) REVERT: D 294 MET cc_start: 0.8812 (tpp) cc_final: 0.8546 (mmt) REVERT: D 404 GLU cc_start: 0.9281 (OUTLIER) cc_final: 0.9006 (tp30) REVERT: D 707 GLU cc_start: 0.8923 (tt0) cc_final: 0.8541 (tt0) REVERT: D 722 LYS cc_start: 0.9156 (mmmm) cc_final: 0.8857 (mmmm) REVERT: E 299 GLU cc_start: 0.9111 (mp0) cc_final: 0.8847 (mp0) REVERT: E 681 MET cc_start: 0.8865 (tpp) cc_final: 0.7714 (tpp) REVERT: E 707 GLU cc_start: 0.8745 (pp20) cc_final: 0.8302 (pp20) REVERT: E 721 GLN cc_start: 0.8898 (mp10) cc_final: 0.8689 (pm20) REVERT: E 724 GLU cc_start: 0.8524 (tp30) cc_final: 0.7901 (pm20) REVERT: E 732 MET cc_start: 0.9117 (mmm) cc_final: 0.8740 (mmp) REVERT: F 371 LYS cc_start: 0.8505 (OUTLIER) cc_final: 0.8185 (tttt) REVERT: F 786 MET cc_start: 0.9262 (mmm) cc_final: 0.8892 (tmm) REVERT: F 853 TYR cc_start: 0.5478 (m-80) cc_final: 0.4657 (m-10) REVERT: F 866 TYR cc_start: 0.8452 (t80) cc_final: 0.8071 (t80) outliers start: 34 outliers final: 17 residues processed: 291 average time/residue: 0.2555 time to fit residues: 123.5368 Evaluate side-chains 262 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 240 time to evaluate : 1.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 464 VAL Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 485 THR Chi-restraints excluded: chain A residue 639 CYS Chi-restraints excluded: chain A residue 719 LEU Chi-restraints excluded: chain A residue 721 GLN Chi-restraints excluded: chain A residue 843 VAL Chi-restraints excluded: chain A residue 900 THR Chi-restraints excluded: chain B residue 696 LYS Chi-restraints excluded: chain B residue 699 ILE Chi-restraints excluded: chain C residue 464 VAL Chi-restraints excluded: chain C residue 699 ILE Chi-restraints excluded: chain C residue 724 GLU Chi-restraints excluded: chain D residue 288 HIS Chi-restraints excluded: chain D residue 295 LEU Chi-restraints excluded: chain D residue 404 GLU Chi-restraints excluded: chain D residue 646 MET Chi-restraints excluded: chain E residue 464 VAL Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain F residue 371 LYS Chi-restraints excluded: chain F residue 642 LYS Chi-restraints excluded: chain F residue 836 HIS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 129 optimal weight: 0.8980 chunk 160 optimal weight: 7.9990 chunk 369 optimal weight: 30.0000 chunk 522 optimal weight: 6.9990 chunk 131 optimal weight: 1.9990 chunk 12 optimal weight: 0.2980 chunk 96 optimal weight: 50.0000 chunk 20 optimal weight: 30.0000 chunk 272 optimal weight: 2.9990 chunk 99 optimal weight: 50.0000 chunk 45 optimal weight: 1.9990 overall best weight: 1.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 GLN E 304 HIS F 288 HIS F 491 HIS ** F 836 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3937 r_free = 0.3937 target = 0.110896 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.067080 restraints weight = 115936.183| |-----------------------------------------------------------------------------| r_work (start): 0.2948 rms_B_bonded: 3.51 r_work: 0.2764 rms_B_bonded: 3.93 restraints_weight: 0.5000 r_work (final): 0.2764 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8456 moved from start: 0.2744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 41384 Z= 0.132 Angle : 0.462 9.732 56473 Z= 0.247 Chirality : 0.040 0.208 6271 Planarity : 0.003 0.093 7315 Dihedral : 7.806 174.848 6139 Min Nonbonded Distance : 1.869 Molprobity Statistics. All-atom Clashscore : 3.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer: Outliers : 0.87 % Allowed : 7.49 % Favored : 91.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.51 (0.12), residues: 5450 helix: 1.98 (0.10), residues: 2520 sheet: 0.34 (0.20), residues: 674 loop : 0.19 (0.13), residues: 2256 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG F 670 TYR 0.025 0.001 TYR F 853 PHE 0.024 0.001 PHE A 838 TRP 0.022 0.001 TRP B 865 HIS 0.006 0.001 HIS D 296 Details of bonding type rmsd covalent geometry : bond 0.00298 (41384) covalent geometry : angle 0.46175 (56473) hydrogen bonds : bond 0.03626 ( 2155) hydrogen bonds : angle 4.30697 ( 6240) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 287 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 257 time to evaluate : 1.086 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 HIS cc_start: 0.9141 (m90) cc_final: 0.8660 (m90) REVERT: A 439 LYS cc_start: 0.9173 (mtpp) cc_final: 0.8898 (mttp) REVERT: A 721 GLN cc_start: 0.7228 (OUTLIER) cc_final: 0.6770 (mp10) REVERT: A 878 LEU cc_start: 0.9221 (pp) cc_final: 0.8942 (tp) REVERT: B 299 GLU cc_start: 0.9126 (mm-30) cc_final: 0.8898 (mm-30) REVERT: B 722 LYS cc_start: 0.8999 (mmmm) cc_final: 0.8776 (mmmm) REVERT: C 404 GLU cc_start: 0.9306 (tp30) cc_final: 0.8704 (tp30) REVERT: C 665 LEU cc_start: 0.9127 (tp) cc_final: 0.8901 (mt) REVERT: C 724 GLU cc_start: 0.8352 (OUTLIER) cc_final: 0.7940 (pm20) REVERT: D 404 GLU cc_start: 0.9228 (tp30) cc_final: 0.8977 (tp30) REVERT: D 707 GLU cc_start: 0.8912 (tt0) cc_final: 0.8486 (tt0) REVERT: D 722 LYS cc_start: 0.9102 (mmmm) cc_final: 0.8650 (mmmm) REVERT: E 299 GLU cc_start: 0.9180 (mp0) cc_final: 0.8925 (mp0) REVERT: E 707 GLU cc_start: 0.8561 (pp20) cc_final: 0.8188 (pp20) REVERT: E 732 MET cc_start: 0.9113 (mmm) cc_final: 0.8613 (mmp) REVERT: F 707 GLU cc_start: 0.7756 (tt0) cc_final: 0.7267 (tm-30) REVERT: F 786 MET cc_start: 0.9167 (mmm) cc_final: 0.8775 (tmm) REVERT: F 853 TYR cc_start: 0.5609 (m-80) cc_final: 0.4572 (m-10) REVERT: F 866 TYR cc_start: 0.8477 (t80) cc_final: 0.8113 (t80) outliers start: 30 outliers final: 12 residues processed: 277 average time/residue: 0.2227 time to fit residues: 103.1038 Evaluate side-chains 250 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 236 time to evaluate : 1.130 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 464 VAL Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 491 HIS Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 639 CYS Chi-restraints excluded: chain A residue 721 GLN Chi-restraints excluded: chain B residue 696 LYS Chi-restraints excluded: chain C residue 464 VAL Chi-restraints excluded: chain C residue 699 ILE Chi-restraints excluded: chain C residue 724 GLU Chi-restraints excluded: chain D residue 288 HIS Chi-restraints excluded: chain D residue 295 LEU Chi-restraints excluded: chain E residue 464 VAL Chi-restraints excluded: chain E residue 893 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 77 optimal weight: 0.6980 chunk 412 optimal weight: 3.9990 chunk 309 optimal weight: 2.9990 chunk 10 optimal weight: 40.0000 chunk 506 optimal weight: 3.9990 chunk 350 optimal weight: 0.8980 chunk 397 optimal weight: 2.9990 chunk 106 optimal weight: 50.0000 chunk 411 optimal weight: 1.9990 chunk 264 optimal weight: 0.8980 chunk 281 optimal weight: 50.0000 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 GLN C 308 ASN D 389 GLN F 288 HIS F 487 HIS F 491 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3937 r_free = 0.3937 target = 0.110892 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3061 r_free = 0.3061 target = 0.066996 restraints weight = 116931.045| |-----------------------------------------------------------------------------| r_work (start): 0.2945 rms_B_bonded: 3.52 r_work: 0.2762 rms_B_bonded: 3.94 restraints_weight: 0.5000 r_work (final): 0.2762 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8463 moved from start: 0.2932 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 41384 Z= 0.125 Angle : 0.446 7.169 56473 Z= 0.238 Chirality : 0.040 0.191 6271 Planarity : 0.003 0.084 7315 Dihedral : 7.653 177.582 6139 Min Nonbonded Distance : 1.908 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 0.67 % Allowed : 8.28 % Favored : 91.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.61 (0.12), residues: 5450 helix: 2.07 (0.10), residues: 2520 sheet: 0.39 (0.20), residues: 681 loop : 0.21 (0.14), residues: 2249 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG B 513 TYR 0.024 0.001 TYR A 302 PHE 0.019 0.001 PHE A 838 TRP 0.024 0.001 TRP B 865 HIS 0.004 0.001 HIS D 296 Details of bonding type rmsd covalent geometry : bond 0.00284 (41384) covalent geometry : angle 0.44558 (56473) hydrogen bonds : bond 0.03421 ( 2155) hydrogen bonds : angle 4.18437 ( 6240) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 277 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 254 time to evaluate : 1.685 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 HIS cc_start: 0.9151 (m90) cc_final: 0.8667 (m90) REVERT: A 439 LYS cc_start: 0.9181 (mtpp) cc_final: 0.8904 (mttp) REVERT: A 721 GLN cc_start: 0.7249 (OUTLIER) cc_final: 0.6789 (mp10) REVERT: A 878 LEU cc_start: 0.9227 (pp) cc_final: 0.8926 (tp) REVERT: B 299 GLU cc_start: 0.9143 (mm-30) cc_final: 0.8879 (mp0) REVERT: B 722 LYS cc_start: 0.9120 (mmmm) cc_final: 0.8912 (mmmm) REVERT: C 404 GLU cc_start: 0.9318 (tp30) cc_final: 0.8728 (tp30) REVERT: C 665 LEU cc_start: 0.9127 (tp) cc_final: 0.8925 (mt) REVERT: C 724 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.7896 (pm20) REVERT: C 906 CYS cc_start: 0.5191 (m) cc_final: 0.4343 (m) REVERT: D 707 GLU cc_start: 0.8962 (tt0) cc_final: 0.8559 (tt0) REVERT: E 299 GLU cc_start: 0.9211 (mp0) cc_final: 0.8972 (mp0) REVERT: E 732 MET cc_start: 0.9131 (mmm) cc_final: 0.8600 (mmp) REVERT: E 769 ASN cc_start: 0.8615 (m-40) cc_final: 0.8361 (t0) REVERT: F 371 LYS cc_start: 0.8512 (OUTLIER) cc_final: 0.8274 (tttt) REVERT: F 461 ARG cc_start: 0.9264 (OUTLIER) cc_final: 0.7569 (ptp-170) REVERT: F 707 GLU cc_start: 0.7759 (tt0) cc_final: 0.7415 (tp30) REVERT: F 786 MET cc_start: 0.9124 (mmm) cc_final: 0.8768 (tmm) REVERT: F 853 TYR cc_start: 0.5705 (m-80) cc_final: 0.4780 (m-10) REVERT: F 866 TYR cc_start: 0.8587 (t80) cc_final: 0.8255 (t80) outliers start: 23 outliers final: 15 residues processed: 271 average time/residue: 0.2502 time to fit residues: 113.5902 Evaluate side-chains 257 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 238 time to evaluate : 1.728 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 464 VAL Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 485 THR Chi-restraints excluded: chain A residue 491 HIS Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 721 GLN Chi-restraints excluded: chain B residue 696 LYS Chi-restraints excluded: chain C residue 464 VAL Chi-restraints excluded: chain C residue 699 ILE Chi-restraints excluded: chain C residue 724 GLU Chi-restraints excluded: chain C residue 728 MET Chi-restraints excluded: chain D residue 288 HIS Chi-restraints excluded: chain D residue 295 LEU Chi-restraints excluded: chain D residue 694 THR Chi-restraints excluded: chain E residue 464 VAL Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain F residue 371 LYS Chi-restraints excluded: chain F residue 461 ARG Chi-restraints excluded: chain F residue 642 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 18 optimal weight: 50.0000 chunk 43 optimal weight: 3.9990 chunk 213 optimal weight: 0.4980 chunk 338 optimal weight: 3.9990 chunk 247 optimal weight: 0.9990 chunk 401 optimal weight: 2.9990 chunk 425 optimal weight: 9.9990 chunk 272 optimal weight: 0.9990 chunk 30 optimal weight: 3.9990 chunk 328 optimal weight: 0.9990 chunk 294 optimal weight: 50.0000 overall best weight: 1.2988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 GLN F 288 HIS F 491 HIS F 836 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3941 r_free = 0.3941 target = 0.111191 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3075 r_free = 0.3075 target = 0.067662 restraints weight = 116132.770| |-----------------------------------------------------------------------------| r_work (start): 0.2957 rms_B_bonded: 3.51 r_work: 0.2773 rms_B_bonded: 3.93 restraints_weight: 0.5000 r_work (final): 0.2773 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8457 moved from start: 0.3130 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 41384 Z= 0.112 Angle : 0.437 7.764 56473 Z= 0.233 Chirality : 0.040 0.152 6271 Planarity : 0.003 0.080 7315 Dihedral : 7.518 177.843 6139 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.09 % Favored : 97.91 % Rotamer: Outliers : 0.69 % Allowed : 8.68 % Favored : 90.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.73 (0.12), residues: 5450 helix: 2.17 (0.10), residues: 2522 sheet: 0.41 (0.19), residues: 709 loop : 0.28 (0.14), residues: 2219 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 513 TYR 0.023 0.001 TYR A 302 PHE 0.012 0.001 PHE C 817 TRP 0.020 0.001 TRP B 865 HIS 0.006 0.001 HIS E 875 Details of bonding type rmsd covalent geometry : bond 0.00250 (41384) covalent geometry : angle 0.43667 (56473) hydrogen bonds : bond 0.03198 ( 2155) hydrogen bonds : angle 4.05806 ( 6240) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 273 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 249 time to evaluate : 1.740 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 HIS cc_start: 0.9155 (m90) cc_final: 0.8648 (m-70) REVERT: A 294 MET cc_start: 0.8553 (mmm) cc_final: 0.7640 (mmm) REVERT: A 439 LYS cc_start: 0.9167 (mtpp) cc_final: 0.8886 (mttp) REVERT: A 721 GLN cc_start: 0.7187 (OUTLIER) cc_final: 0.6725 (mp10) REVERT: A 878 LEU cc_start: 0.9226 (pp) cc_final: 0.8916 (tp) REVERT: B 299 GLU cc_start: 0.9113 (mm-30) cc_final: 0.8878 (mp0) REVERT: B 722 LYS cc_start: 0.9080 (mmmm) cc_final: 0.8838 (mmmm) REVERT: C 404 GLU cc_start: 0.9279 (tp30) cc_final: 0.8694 (tp30) REVERT: C 724 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.7785 (pm20) REVERT: C 906 CYS cc_start: 0.5172 (m) cc_final: 0.4253 (m) REVERT: D 707 GLU cc_start: 0.8970 (tt0) cc_final: 0.8538 (tt0) REVERT: D 722 LYS cc_start: 0.9085 (mmmm) cc_final: 0.8690 (mmmm) REVERT: E 299 GLU cc_start: 0.9217 (mp0) cc_final: 0.8983 (mp0) REVERT: E 732 MET cc_start: 0.9068 (mmm) cc_final: 0.8658 (mmp) REVERT: E 769 ASN cc_start: 0.8622 (m-40) cc_final: 0.8401 (t0) REVERT: F 371 LYS cc_start: 0.8511 (OUTLIER) cc_final: 0.8277 (tttt) REVERT: F 461 ARG cc_start: 0.9286 (OUTLIER) cc_final: 0.7531 (ptp-170) REVERT: F 786 MET cc_start: 0.9190 (mmm) cc_final: 0.8802 (tmm) REVERT: F 853 TYR cc_start: 0.6047 (m-80) cc_final: 0.5255 (m-10) REVERT: F 866 TYR cc_start: 0.8623 (t80) cc_final: 0.8288 (t80) outliers start: 24 outliers final: 16 residues processed: 267 average time/residue: 0.2504 time to fit residues: 111.8658 Evaluate side-chains 256 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 236 time to evaluate : 1.675 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 464 VAL Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 485 THR Chi-restraints excluded: chain A residue 491 HIS Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 721 GLN Chi-restraints excluded: chain B residue 696 LYS Chi-restraints excluded: chain C residue 464 VAL Chi-restraints excluded: chain C residue 699 ILE Chi-restraints excluded: chain C residue 724 GLU Chi-restraints excluded: chain C residue 728 MET Chi-restraints excluded: chain D residue 288 HIS Chi-restraints excluded: chain D residue 295 LEU Chi-restraints excluded: chain D residue 694 THR Chi-restraints excluded: chain E residue 464 VAL Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain F residue 371 LYS Chi-restraints excluded: chain F residue 461 ARG Chi-restraints excluded: chain F residue 642 LYS Chi-restraints excluded: chain F residue 813 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 273 optimal weight: 40.0000 chunk 306 optimal weight: 7.9990 chunk 456 optimal weight: 0.8980 chunk 235 optimal weight: 3.9990 chunk 531 optimal weight: 1.9990 chunk 230 optimal weight: 0.7980 chunk 294 optimal weight: 0.0470 chunk 505 optimal weight: 0.9990 chunk 480 optimal weight: 30.0000 chunk 173 optimal weight: 10.0000 chunk 276 optimal weight: 30.0000 overall best weight: 0.9482 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 GLN C 476 ASN F 288 HIS F 782 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3946 r_free = 0.3946 target = 0.111545 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 74)----------------| | r_work = 0.3084 r_free = 0.3084 target = 0.067991 restraints weight = 115704.429| |-----------------------------------------------------------------------------| r_work (start): 0.2967 rms_B_bonded: 3.52 r_work: 0.2782 rms_B_bonded: 3.94 restraints_weight: 0.5000 r_work (final): 0.2782 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8451 moved from start: 0.3244 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 41384 Z= 0.095 Angle : 0.430 8.477 56473 Z= 0.229 Chirality : 0.039 0.214 6271 Planarity : 0.003 0.078 7315 Dihedral : 7.410 172.386 6139 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 3.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % Rotamer: Outliers : 0.87 % Allowed : 9.03 % Favored : 90.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.80 (0.12), residues: 5450 helix: 2.26 (0.10), residues: 2523 sheet: 0.48 (0.20), residues: 666 loop : 0.28 (0.14), residues: 2261 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG F 704 TYR 0.018 0.001 TYR F 853 PHE 0.013 0.001 PHE D 817 TRP 0.017 0.001 TRP B 865 HIS 0.004 0.001 HIS D 875 Details of bonding type rmsd covalent geometry : bond 0.00212 (41384) covalent geometry : angle 0.43018 (56473) hydrogen bonds : bond 0.02996 ( 2155) hydrogen bonds : angle 3.97758 ( 6240) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 281 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 251 time to evaluate : 1.623 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 HIS cc_start: 0.9171 (m90) cc_final: 0.8676 (m-70) REVERT: A 681 MET cc_start: 0.8803 (tpp) cc_final: 0.8489 (mmm) REVERT: A 721 GLN cc_start: 0.7172 (OUTLIER) cc_final: 0.6719 (mp10) REVERT: A 878 LEU cc_start: 0.9231 (OUTLIER) cc_final: 0.8920 (tp) REVERT: B 299 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8886 (mp0) REVERT: B 722 LYS cc_start: 0.9113 (mmmm) cc_final: 0.8870 (mmmm) REVERT: C 404 GLU cc_start: 0.9259 (tp30) cc_final: 0.8702 (tp30) REVERT: C 713 ASP cc_start: 0.8929 (OUTLIER) cc_final: 0.8712 (m-30) REVERT: C 724 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.7773 (pm20) REVERT: C 906 CYS cc_start: 0.5155 (m) cc_final: 0.4292 (m) REVERT: D 299 GLU cc_start: 0.9047 (mp0) cc_final: 0.8803 (mp0) REVERT: D 707 GLU cc_start: 0.9032 (tt0) cc_final: 0.8613 (tt0) REVERT: D 722 LYS cc_start: 0.8994 (mmmm) cc_final: 0.8632 (mmmm) REVERT: E 299 GLU cc_start: 0.9194 (mp0) cc_final: 0.8890 (mp0) REVERT: E 732 MET cc_start: 0.9074 (mmm) cc_final: 0.8668 (mmp) REVERT: E 769 ASN cc_start: 0.8650 (m-40) cc_final: 0.8425 (t0) REVERT: F 371 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.8280 (tttt) REVERT: F 372 LYS cc_start: 0.9252 (mmtp) cc_final: 0.8582 (tptt) REVERT: F 461 ARG cc_start: 0.9275 (OUTLIER) cc_final: 0.7434 (ptp-170) REVERT: F 786 MET cc_start: 0.9206 (mmm) cc_final: 0.8787 (tmm) REVERT: F 853 TYR cc_start: 0.6029 (m-80) cc_final: 0.5248 (m-10) REVERT: F 866 TYR cc_start: 0.8627 (t80) cc_final: 0.8294 (t80) outliers start: 30 outliers final: 15 residues processed: 272 average time/residue: 0.2480 time to fit residues: 113.7792 Evaluate side-chains 259 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 238 time to evaluate : 1.587 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 464 VAL Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 485 THR Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 721 GLN Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain B residue 696 LYS Chi-restraints excluded: chain C residue 464 VAL Chi-restraints excluded: chain C residue 699 ILE Chi-restraints excluded: chain C residue 713 ASP Chi-restraints excluded: chain C residue 724 GLU Chi-restraints excluded: chain D residue 288 HIS Chi-restraints excluded: chain D residue 295 LEU Chi-restraints excluded: chain D residue 694 THR Chi-restraints excluded: chain E residue 464 VAL Chi-restraints excluded: chain E residue 684 LYS Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain F residue 371 LYS Chi-restraints excluded: chain F residue 461 ARG Chi-restraints excluded: chain F residue 642 LYS Chi-restraints excluded: chain F residue 813 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 165 optimal weight: 0.9980 chunk 251 optimal weight: 3.9990 chunk 456 optimal weight: 0.9980 chunk 332 optimal weight: 0.8980 chunk 393 optimal weight: 9.9990 chunk 504 optimal weight: 2.9990 chunk 477 optimal weight: 40.0000 chunk 15 optimal weight: 2.9990 chunk 74 optimal weight: 0.8980 chunk 275 optimal weight: 8.9990 chunk 40 optimal weight: 1.9990 overall best weight: 1.1582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 542 GLN C 308 ASN F 288 HIS F 389 GLN F 491 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3954 r_free = 0.3954 target = 0.116178 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3093 r_free = 0.3093 target = 0.072991 restraints weight = 117343.959| |-----------------------------------------------------------------------------| r_work (start): 0.2982 rms_B_bonded: 3.60 r_work: 0.2793 rms_B_bonded: 3.98 restraints_weight: 0.5000 r_work (final): 0.2793 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8466 moved from start: 0.3363 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 41384 Z= 0.104 Angle : 0.435 9.130 56473 Z= 0.230 Chirality : 0.039 0.183 6271 Planarity : 0.003 0.074 7315 Dihedral : 7.321 165.964 6139 Min Nonbonded Distance : 1.946 Molprobity Statistics. All-atom Clashscore : 3.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 0.67 % Allowed : 9.20 % Favored : 90.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.86 (0.12), residues: 5450 helix: 2.31 (0.10), residues: 2522 sheet: 0.43 (0.20), residues: 686 loop : 0.33 (0.14), residues: 2242 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A 779 TYR 0.017 0.001 TYR F 853 PHE 0.017 0.001 PHE A 780 TRP 0.016 0.001 TRP B 865 HIS 0.004 0.001 HIS D 875 Details of bonding type rmsd covalent geometry : bond 0.00235 (41384) covalent geometry : angle 0.43491 (56473) hydrogen bonds : bond 0.02984 ( 2155) hydrogen bonds : angle 3.94704 ( 6240) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 261 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 238 time to evaluate : 2.185 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 HIS cc_start: 0.9146 (m90) cc_final: 0.8647 (m-70) REVERT: A 294 MET cc_start: 0.8616 (mmm) cc_final: 0.7706 (mmm) REVERT: A 721 GLN cc_start: 0.7126 (OUTLIER) cc_final: 0.6680 (mp10) REVERT: A 878 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8922 (tp) REVERT: B 299 GLU cc_start: 0.9138 (mm-30) cc_final: 0.8930 (mp0) REVERT: B 722 LYS cc_start: 0.9115 (mmmm) cc_final: 0.8869 (mmmm) REVERT: C 404 GLU cc_start: 0.9287 (tp30) cc_final: 0.8745 (tp30) REVERT: C 724 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.7781 (pm20) REVERT: C 906 CYS cc_start: 0.5137 (m) cc_final: 0.4254 (m) REVERT: D 299 GLU cc_start: 0.9063 (mp0) cc_final: 0.8793 (mp0) REVERT: D 707 GLU cc_start: 0.9022 (tt0) cc_final: 0.8602 (tt0) REVERT: D 722 LYS cc_start: 0.8950 (mmmm) cc_final: 0.8592 (mmmm) REVERT: E 299 GLU cc_start: 0.9197 (mp0) cc_final: 0.8895 (mp0) REVERT: E 732 MET cc_start: 0.9075 (mmm) cc_final: 0.8660 (mmp) REVERT: E 769 ASN cc_start: 0.8685 (m-40) cc_final: 0.8479 (t0) REVERT: F 371 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.8290 (tttt) REVERT: F 372 LYS cc_start: 0.9231 (mmtp) cc_final: 0.8545 (tptt) REVERT: F 461 ARG cc_start: 0.9296 (OUTLIER) cc_final: 0.7476 (ptp-170) REVERT: F 745 THR cc_start: 0.8305 (OUTLIER) cc_final: 0.7788 (m) REVERT: F 853 TYR cc_start: 0.6033 (m-80) cc_final: 0.5309 (m-10) outliers start: 23 outliers final: 12 residues processed: 253 average time/residue: 0.2451 time to fit residues: 104.8706 Evaluate side-chains 250 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 232 time to evaluate : 1.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 464 VAL Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 485 THR Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 721 GLN Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain B residue 696 LYS Chi-restraints excluded: chain C residue 464 VAL Chi-restraints excluded: chain C residue 724 GLU Chi-restraints excluded: chain D residue 288 HIS Chi-restraints excluded: chain D residue 295 LEU Chi-restraints excluded: chain D residue 694 THR Chi-restraints excluded: chain E residue 464 VAL Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain F residue 371 LYS Chi-restraints excluded: chain F residue 461 ARG Chi-restraints excluded: chain F residue 745 THR Chi-restraints excluded: chain F residue 813 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 64 optimal weight: 2.9990 chunk 356 optimal weight: 0.3980 chunk 189 optimal weight: 4.9990 chunk 59 optimal weight: 0.8980 chunk 373 optimal weight: 6.9990 chunk 426 optimal weight: 10.0000 chunk 114 optimal weight: 7.9990 chunk 50 optimal weight: 0.7980 chunk 463 optimal weight: 50.0000 chunk 215 optimal weight: 5.9990 chunk 168 optimal weight: 1.9990 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 288 HIS ** F 867 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3938 r_free = 0.3938 target = 0.110908 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 72)----------------| | r_work = 0.3072 r_free = 0.3072 target = 0.067539 restraints weight = 117065.717| |-----------------------------------------------------------------------------| r_work (start): 0.2969 rms_B_bonded: 3.52 r_work: 0.2784 rms_B_bonded: 3.97 restraints_weight: 0.5000 r_work (final): 0.2784 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8478 moved from start: 0.3476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 41384 Z= 0.117 Angle : 0.441 9.189 56473 Z= 0.232 Chirality : 0.039 0.147 6271 Planarity : 0.003 0.075 7315 Dihedral : 7.276 159.333 6139 Min Nonbonded Distance : 1.929 Molprobity Statistics. All-atom Clashscore : 3.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 0.67 % Allowed : 9.52 % Favored : 89.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.88 (0.12), residues: 5450 helix: 2.32 (0.10), residues: 2529 sheet: 0.44 (0.20), residues: 691 loop : 0.34 (0.14), residues: 2230 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG F 757 TYR 0.016 0.001 TYR F 853 PHE 0.012 0.001 PHE D 817 TRP 0.048 0.001 TRP F 634 HIS 0.007 0.001 HIS F 875 Details of bonding type rmsd covalent geometry : bond 0.00265 (41384) covalent geometry : angle 0.44082 (56473) hydrogen bonds : bond 0.03051 ( 2155) hydrogen bonds : angle 3.94631 ( 6240) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 259 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 236 time to evaluate : 1.687 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 HIS cc_start: 0.9156 (m90) cc_final: 0.8673 (m90) REVERT: A 294 MET cc_start: 0.8642 (mmm) cc_final: 0.7734 (mmm) REVERT: A 646 MET cc_start: 0.8907 (mtm) cc_final: 0.8682 (mtp) REVERT: A 721 GLN cc_start: 0.7223 (OUTLIER) cc_final: 0.6752 (mp10) REVERT: A 878 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.8916 (tp) REVERT: B 299 GLU cc_start: 0.9142 (mm-30) cc_final: 0.8932 (mp0) REVERT: B 722 LYS cc_start: 0.9144 (mmmm) cc_final: 0.8902 (mmmm) REVERT: B 862 TYR cc_start: 0.8703 (t80) cc_final: 0.8294 (t80) REVERT: C 404 GLU cc_start: 0.9278 (tp30) cc_final: 0.8739 (tp30) REVERT: C 724 GLU cc_start: 0.8265 (OUTLIER) cc_final: 0.7844 (pm20) REVERT: C 906 CYS cc_start: 0.5125 (m) cc_final: 0.4177 (m) REVERT: D 299 GLU cc_start: 0.9043 (mp0) cc_final: 0.8764 (mp0) REVERT: D 707 GLU cc_start: 0.9045 (tt0) cc_final: 0.8633 (tt0) REVERT: E 299 GLU cc_start: 0.9231 (mp0) cc_final: 0.8924 (mp0) REVERT: E 732 MET cc_start: 0.9081 (mmm) cc_final: 0.8664 (mmp) REVERT: E 769 ASN cc_start: 0.8739 (m-40) cc_final: 0.8532 (t0) REVERT: F 371 LYS cc_start: 0.8535 (OUTLIER) cc_final: 0.8325 (tttt) REVERT: F 372 LYS cc_start: 0.9241 (mmtp) cc_final: 0.8567 (tptt) REVERT: F 461 ARG cc_start: 0.9304 (OUTLIER) cc_final: 0.7483 (ptp-170) REVERT: F 634 TRP cc_start: 0.7320 (t60) cc_final: 0.6945 (t60) REVERT: F 745 THR cc_start: 0.8343 (OUTLIER) cc_final: 0.7934 (m) REVERT: F 853 TYR cc_start: 0.5992 (m-80) cc_final: 0.5290 (m-10) outliers start: 23 outliers final: 14 residues processed: 252 average time/residue: 0.2428 time to fit residues: 103.9199 Evaluate side-chains 251 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 231 time to evaluate : 1.598 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 464 VAL Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 485 THR Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 721 GLN Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain B residue 696 LYS Chi-restraints excluded: chain C residue 464 VAL Chi-restraints excluded: chain C residue 724 GLU Chi-restraints excluded: chain C residue 888 VAL Chi-restraints excluded: chain D residue 288 HIS Chi-restraints excluded: chain D residue 295 LEU Chi-restraints excluded: chain D residue 694 THR Chi-restraints excluded: chain E residue 464 VAL Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain E residue 936 CYS Chi-restraints excluded: chain F residue 371 LYS Chi-restraints excluded: chain F residue 461 ARG Chi-restraints excluded: chain F residue 745 THR Chi-restraints excluded: chain F residue 813 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 96 optimal weight: 8.9990 chunk 536 optimal weight: 6.9990 chunk 475 optimal weight: 30.0000 chunk 319 optimal weight: 0.8980 chunk 123 optimal weight: 5.9990 chunk 89 optimal weight: 30.0000 chunk 539 optimal weight: 2.9990 chunk 19 optimal weight: 40.0000 chunk 135 optimal weight: 2.9990 chunk 325 optimal weight: 2.9990 chunk 88 optimal weight: 0.1980 overall best weight: 2.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 695 ASN F 288 HIS F 491 HIS ** F 867 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3925 r_free = 0.3925 target = 0.110228 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3049 r_free = 0.3049 target = 0.066540 restraints weight = 115835.916| |-----------------------------------------------------------------------------| r_work (start): 0.2945 rms_B_bonded: 3.53 r_work: 0.2759 rms_B_bonded: 3.96 restraints_weight: 0.5000 r_work (final): 0.2759 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8502 moved from start: 0.3640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 41384 Z= 0.154 Angle : 0.468 9.444 56473 Z= 0.245 Chirality : 0.040 0.169 6271 Planarity : 0.003 0.074 7315 Dihedral : 7.305 153.142 6139 Min Nonbonded Distance : 1.893 Molprobity Statistics. All-atom Clashscore : 4.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.17 % Favored : 97.83 % Rotamer: Outliers : 0.61 % Allowed : 9.55 % Favored : 89.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.88 (0.12), residues: 5450 helix: 2.34 (0.10), residues: 2511 sheet: 0.45 (0.20), residues: 684 loop : 0.33 (0.14), residues: 2255 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 779 TYR 0.018 0.001 TYR C 862 PHE 0.012 0.001 PHE C 817 TRP 0.046 0.001 TRP F 634 HIS 0.006 0.001 HIS F 875 Details of bonding type rmsd covalent geometry : bond 0.00357 (41384) covalent geometry : angle 0.46767 (56473) hydrogen bonds : bond 0.03367 ( 2155) hydrogen bonds : angle 4.02270 ( 6240) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10900 Ramachandran restraints generated. 5450 Oldfield, 0 Emsley, 5450 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 257 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 236 time to evaluate : 1.619 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 288 HIS cc_start: 0.9172 (m90) cc_final: 0.8689 (m90) REVERT: A 294 MET cc_start: 0.8725 (mmm) cc_final: 0.7812 (mmm) REVERT: A 439 LYS cc_start: 0.9168 (mtpp) cc_final: 0.8891 (mttm) REVERT: A 721 GLN cc_start: 0.7055 (OUTLIER) cc_final: 0.6638 (mp10) REVERT: A 878 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8935 (tp) REVERT: B 299 GLU cc_start: 0.9194 (mm-30) cc_final: 0.8956 (mp0) REVERT: B 722 LYS cc_start: 0.9089 (mmmm) cc_final: 0.8813 (mmmm) REVERT: B 862 TYR cc_start: 0.8768 (t80) cc_final: 0.8239 (t80) REVERT: C 404 GLU cc_start: 0.9302 (tp30) cc_final: 0.8745 (tp30) REVERT: C 724 GLU cc_start: 0.8300 (OUTLIER) cc_final: 0.7845 (pm20) REVERT: D 299 GLU cc_start: 0.9024 (mp0) cc_final: 0.8759 (mp0) REVERT: D 707 GLU cc_start: 0.9059 (tt0) cc_final: 0.8663 (tt0) REVERT: E 299 GLU cc_start: 0.9258 (mp0) cc_final: 0.8957 (mp0) REVERT: F 372 LYS cc_start: 0.9244 (mmtp) cc_final: 0.8573 (tptt) REVERT: F 461 ARG cc_start: 0.9332 (OUTLIER) cc_final: 0.7652 (ptp-170) REVERT: F 634 TRP cc_start: 0.7401 (t60) cc_final: 0.6991 (t60) REVERT: F 745 THR cc_start: 0.8284 (OUTLIER) cc_final: 0.7877 (m) REVERT: F 853 TYR cc_start: 0.5972 (m-80) cc_final: 0.5262 (m-10) outliers start: 21 outliers final: 16 residues processed: 249 average time/residue: 0.2417 time to fit residues: 102.5252 Evaluate side-chains 252 residues out of total 4948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 231 time to evaluate : 1.591 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 464 VAL Chi-restraints excluded: chain A residue 467 ASP Chi-restraints excluded: chain A residue 485 THR Chi-restraints excluded: chain A residue 608 LEU Chi-restraints excluded: chain A residue 721 GLN Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain B residue 696 LYS Chi-restraints excluded: chain C residue 464 VAL Chi-restraints excluded: chain C residue 724 GLU Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 888 VAL Chi-restraints excluded: chain D residue 288 HIS Chi-restraints excluded: chain D residue 295 LEU Chi-restraints excluded: chain D residue 694 THR Chi-restraints excluded: chain D residue 910 HIS Chi-restraints excluded: chain E residue 464 VAL Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain E residue 936 CYS Chi-restraints excluded: chain F residue 461 ARG Chi-restraints excluded: chain F residue 745 THR Chi-restraints excluded: chain F residue 813 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 547 random chunks: chunk 190 optimal weight: 50.0000 chunk 199 optimal weight: 10.0000 chunk 386 optimal weight: 50.0000 chunk 52 optimal weight: 1.9990 chunk 347 optimal weight: 2.9990 chunk 421 optimal weight: 0.0050 chunk 164 optimal weight: 4.9990 chunk 2 optimal weight: 50.0000 chunk 324 optimal weight: 3.9990 chunk 273 optimal weight: 40.0000 chunk 159 optimal weight: 6.9990 overall best weight: 2.8002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 747 HIS A 886 ASN D 487 HIS E 769 ASN F 288 HIS ** F 867 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3911 r_free = 0.3911 target = 0.109355 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3019 r_free = 0.3019 target = 0.065175 restraints weight = 117571.497| |-----------------------------------------------------------------------------| r_work (start): 0.2914 rms_B_bonded: 3.57 r_work: 0.2729 rms_B_bonded: 3.97 restraints_weight: 0.5000 r_work (final): 0.2729 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8532 moved from start: 0.3841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 41384 Z= 0.203 Angle : 0.500 9.837 56473 Z= 0.262 Chirality : 0.041 0.256 6271 Planarity : 0.003 0.074 7315 Dihedral : 7.404 148.347 6139 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 4.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.40 % Favored : 97.60 % Rotamer: Outliers : 0.64 % Allowed : 9.72 % Favored : 89.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.73 (0.12), residues: 5450 helix: 2.22 (0.10), residues: 2514 sheet: 0.41 (0.20), residues: 679 loop : 0.23 (0.14), residues: 2257 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG F 461 TYR 0.051 0.001 TYR B 302 PHE 0.013 0.001 PHE C 817 TRP 0.045 0.001 TRP F 634 HIS 0.007 0.001 HIS F 875 Details of bonding type rmsd covalent geometry : bond 0.00468 (41384) covalent geometry : angle 0.49971 (56473) hydrogen bonds : bond 0.03716 ( 2155) hydrogen bonds : angle 4.15759 ( 6240) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 13364.93 seconds wall clock time: 228 minutes 53.93 seconds (13733.93 seconds total)