Starting phenix.real_space_refine on Sat Mar 16 05:27:28 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7y9y_33696/03_2024/7y9y_33696.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7y9y_33696/03_2024/7y9y_33696.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.77 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7y9y_33696/03_2024/7y9y_33696.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7y9y_33696/03_2024/7y9y_33696.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7y9y_33696/03_2024/7y9y_33696.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7y9y_33696/03_2024/7y9y_33696.pdb" } resolution = 2.77 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.108 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 Zn 4 6.06 5 P 60 5.49 5 S 59 5.16 5 C 8482 2.51 5 N 2448 2.21 5 O 2728 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 32": "OE1" <-> "OE2" Residue "A GLU 93": "OE1" <-> "OE2" Residue "A ASP 111": "OD1" <-> "OD2" Residue "A GLU 201": "OE1" <-> "OE2" Residue "A GLU 267": "OE1" <-> "OE2" Residue "A GLU 280": "OE1" <-> "OE2" Residue "A ASP 338": "OD1" <-> "OD2" Residue "A PHE 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 423": "OE1" <-> "OE2" Residue "A GLU 491": "OE1" <-> "OE2" Residue "A GLU 513": "OE1" <-> "OE2" Residue "A ASP 539": "OD1" <-> "OD2" Residue "A GLU 573": "OE1" <-> "OE2" Residue "A GLU 578": "OE1" <-> "OE2" Residue "A ASP 599": "OD1" <-> "OD2" Residue "A GLU 604": "OE1" <-> "OE2" Residue "A GLU 616": "OE1" <-> "OE2" Residue "A ASP 622": "OD1" <-> "OD2" Residue "A ASP 642": "OD1" <-> "OD2" Residue "A TYR 661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 730": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 735": "OE1" <-> "OE2" Residue "A TYR 788": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 853": "OE1" <-> "OE2" Residue "A GLU 878": "OE1" <-> "OE2" Residue "A GLU 888": "OE1" <-> "OE2" Residue "A TYR 930": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 937": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 959": "OE1" <-> "OE2" Residue "A PHE 1073": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1081": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1132": "OE1" <-> "OE2" Residue "A GLU 1142": "OE1" <-> "OE2" Residue "A ASP 1160": "OD1" <-> "OD2" Residue "A GLU 1202": "OE1" <-> "OE2" Residue "A TYR 1209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1229": "OE1" <-> "OE2" Residue "A GLU 1232": "OE1" <-> "OE2" Residue "A ASP 1298": "OD1" <-> "OD2" Residue "A ASP 1315": "OD1" <-> "OD2" Residue "A PHE 1381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1446": "OE1" <-> "OE2" Residue "A GLU 1465": "OE1" <-> "OE2" Residue "A ASP 1499": "OD1" <-> "OD2" Residue "A ASP 1508": "OD1" <-> "OD2" Residue "A GLU 1518": "OE1" <-> "OE2" Residue "A GLU 1537": "OE1" <-> "OE2" Residue "A ASP 1539": "OD1" <-> "OD2" Residue "A ASP 1581": "OD1" <-> "OD2" Residue "B GLU 34": "OE1" <-> "OE2" Residue "B PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 13781 Number of models: 1 Model: "" Number of chains: 5 Chain: "R" Number of atoms: 801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 801 Classifications: {'RNA': 38} Modifications used: {'5*END': 1, 'rna2p_pur': 12, 'rna2p_pyr': 9, 'rna3p_pur': 5, 'rna3p_pyr': 12} Link IDs: {'rna2p': 21, 'rna3p': 16} Chain: "D" Number of atoms: 492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 492 Classifications: {'RNA': 23} Modifications used: {'rna2p_pur': 3, 'rna2p_pyr': 1, 'rna3p_pur': 11, 'rna3p_pyr': 8} Link IDs: {'rna2p': 4, 'rna3p': 18} Chain: "A" Number of atoms: 11976 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1482, 11976 Classifications: {'peptide': 1482} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 80, 'TRANS': 1401} Chain breaks: 10 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "B" Number of atoms: 508 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 508 Classifications: {'peptide': 63} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 60} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "A" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' ZN': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 1997 SG CYS A 86 43.488 71.566 13.212 1.00 73.56 S ATOM 2243 SG CYS A 115 43.027 74.576 11.089 1.00 85.34 S ATOM 2305 SG CYS A 123 40.244 73.448 13.682 1.00 72.06 S ATOM 2329 SG CYS A 126 43.502 74.935 14.847 1.00 67.16 S ATOM 4469 SG CYS A 463 49.806 50.388 38.636 1.00 47.08 S ATOM 4531 SG CYS A 472 50.505 51.218 34.935 1.00 41.02 S ATOM 4545 SG CYS A 474 47.858 48.711 35.793 1.00 29.05 S ATOM 4567 SG CYS A 477 47.269 52.321 36.707 1.00 25.85 S ATOM 6279 SG CYS A 706 59.042 37.439 62.684 1.00 55.19 S ATOM 6294 SG CYS A 708 57.042 35.701 63.568 1.00 47.73 S ATOM 6316 SG CYS A 711 55.965 38.883 62.624 1.00 46.20 S ATOM 8177 SG CYS A 965 54.392 40.463 100.894 1.00 10.52 S ATOM 10920 SG CYS A1312 57.406 40.558 98.511 1.00 11.55 S ATOM 11159 SG CYS A1342 55.686 37.298 99.338 1.00 14.75 S ATOM 11177 SG CYS A1345 54.000 39.651 97.060 1.00 10.74 S Time building chain proxies: 7.64, per 1000 atoms: 0.55 Number of scatterers: 13781 At special positions: 0 Unit cell: (91.3, 104.58, 181.77, 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) Zn 4 29.99 S 59 16.00 P 60 15.00 O 2728 8.00 N 2448 7.00 C 8482 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 5.50 Conformation dependent library (CDL) restraints added in 2.3 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1701 " pdb="ZN ZN A1701 " - pdb=" SG CYS A 86 " pdb="ZN ZN A1701 " - pdb=" SG CYS A 126 " pdb="ZN ZN A1701 " - pdb=" SG CYS A 115 " pdb="ZN ZN A1701 " - pdb=" SG CYS A 123 " pdb=" ZN A1702 " pdb="ZN ZN A1702 " - pdb=" SG CYS A 477 " pdb="ZN ZN A1702 " - pdb=" SG CYS A 474 " pdb="ZN ZN A1702 " - pdb=" SG CYS A 463 " pdb="ZN ZN A1702 " - pdb=" SG CYS A 472 " pdb=" ZN A1703 " pdb="ZN ZN A1703 " - pdb=" SG CYS A 708 " pdb="ZN ZN A1703 " - pdb=" SG CYS A 706 " pdb="ZN ZN A1703 " - pdb=" SG CYS A 711 " pdb=" ZN A1704 " pdb="ZN ZN A1704 " - pdb=" SG CYS A1342 " pdb="ZN ZN A1704 " - pdb=" SG CYS A1312 " pdb="ZN ZN A1704 " - pdb=" SG CYS A1345 " pdb="ZN ZN A1704 " - pdb=" SG CYS A 965 " Number of angles added : 18 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2876 Finding SS restraints... Secondary structure from input PDB file: 50 helices and 23 sheets defined 30.7% alpha, 27.6% beta 18 base pairs and 25 stacking pairs defined. Time for finding SS restraints: 5.21 Creating SS restraints... Processing helix chain 'A' and resid 30 through 36 Processing helix chain 'A' and resid 57 through 76 removed outlier: 3.723A pdb=" N LEU A 61 " --> pdb=" O THR A 57 " (cutoff:3.500A) Processing helix chain 'A' and resid 94 through 98 removed outlier: 3.777A pdb=" N ARG A 97 " --> pdb=" O ASP A 94 " (cutoff:3.500A) Processing helix chain 'A' and resid 123 through 130 Processing helix chain 'A' and resid 163 through 166 Processing helix chain 'A' and resid 211 through 225 Processing helix chain 'A' and resid 261 through 276 Processing helix chain 'A' and resid 278 through 280 No H-bonds generated for 'chain 'A' and resid 278 through 280' Processing helix chain 'A' and resid 281 through 292 Processing helix chain 'A' and resid 293 through 295 No H-bonds generated for 'chain 'A' and resid 293 through 295' Processing helix chain 'A' and resid 296 through 300 Processing helix chain 'A' and resid 328 through 339 Processing helix chain 'A' and resid 340 through 343 Processing helix chain 'A' and resid 344 through 365 Processing helix chain 'A' and resid 443 through 460 Processing helix chain 'A' and resid 474 through 481 Processing helix chain 'A' and resid 542 through 554 Processing helix chain 'A' and resid 562 through 566 Processing helix chain 'A' and resid 584 through 594 Processing helix chain 'A' and resid 595 through 598 Processing helix chain 'A' and resid 599 through 608 Processing helix chain 'A' and resid 643 through 648 removed outlier: 3.719A pdb=" N VAL A 648 " --> pdb=" O ILE A 644 " (cutoff:3.500A) Processing helix chain 'A' and resid 675 through 688 Processing helix chain 'A' and resid 708 through 715 Processing helix chain 'A' and resid 780 through 784 Processing helix chain 'A' and resid 785 through 801 Processing helix chain 'A' and resid 809 through 813 Processing helix chain 'A' and resid 946 through 962 removed outlier: 3.557A pdb=" N LEU A 950 " --> pdb=" O PRO A 946 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL A 957 " --> pdb=" O MET A 953 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR A 960 " --> pdb=" O SER A 956 " (cutoff:3.500A) Processing helix chain 'A' and resid 1019 through 1024 removed outlier: 3.510A pdb=" N ILE A1023 " --> pdb=" O LYS A1019 " (cutoff:3.500A) Processing helix chain 'A' and resid 1025 through 1031 Processing helix chain 'A' and resid 1204 through 1206 No H-bonds generated for 'chain 'A' and resid 1204 through 1206' Processing helix chain 'A' and resid 1231 through 1247 Processing helix chain 'A' and resid 1254 through 1258 Processing helix chain 'A' and resid 1259 through 1264 Processing helix chain 'A' and resid 1300 through 1305 removed outlier: 3.922A pdb=" N MET A1305 " --> pdb=" O GLY A1302 " (cutoff:3.500A) Processing helix chain 'A' and resid 1328 through 1335 removed outlier: 3.654A pdb=" N LYS A1331 " --> pdb=" O TYR A1328 " (cutoff:3.500A) Processing helix chain 'A' and resid 1342 through 1348 Processing helix chain 'A' and resid 1395 through 1400 removed outlier: 3.898A pdb=" N SER A1399 " --> pdb=" O ARG A1395 " (cutoff:3.500A) Processing helix chain 'A' and resid 1420 through 1427 removed outlier: 3.729A pdb=" N ILE A1424 " --> pdb=" O ALA A1420 " (cutoff:3.500A) Processing helix chain 'A' and resid 1464 through 1477 Processing helix chain 'A' and resid 1488 through 1492 Processing helix chain 'A' and resid 1518 through 1534 removed outlier: 3.624A pdb=" N TRP A1522 " --> pdb=" O GLU A1518 " (cutoff:3.500A) Processing helix chain 'A' and resid 1538 through 1548 removed outlier: 4.043A pdb=" N GLU A1542 " --> pdb=" O LEU A1538 " (cutoff:3.500A) Processing helix chain 'A' and resid 1565 through 1569 Processing helix chain 'A' and resid 1575 through 1581 removed outlier: 3.850A pdb=" N ASP A1581 " --> pdb=" O GLU A1577 " (cutoff:3.500A) Processing helix chain 'A' and resid 1588 through 1594 Processing helix chain 'B' and resid 4 through 14 Processing helix chain 'B' and resid 19 through 39 Processing helix chain 'B' and resid 41 through 46 Processing helix chain 'B' and resid 52 through 65 Processing sheet with id=AA1, first strand: chain 'A' and resid 148 through 150 Processing sheet with id=AA2, first strand: chain 'A' and resid 15 through 17 removed outlier: 3.684A pdb=" N ASP A 185 " --> pdb=" O ARG A 175 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 41 through 46 removed outlier: 8.230A pdb=" N LYS A 51 " --> pdb=" O ASN A 45 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 79 through 80 Processing sheet with id=AA5, first strand: chain 'A' and resid 106 through 107 removed outlier: 5.092A pdb=" N THR A 106 " --> pdb=" O VAL A 395 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'A' and resid 483 through 485 removed outlier: 4.924A pdb=" N GLU A 409 " --> pdb=" O ASN A 574 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N ASN A 574 " --> pdb=" O GLU A 409 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL A 411 " --> pdb=" O MET A 572 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N MET A 572 " --> pdb=" O VAL A 411 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA A 557 " --> pdb=" O PHE A 570 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 483 through 485 removed outlier: 4.924A pdb=" N GLU A 409 " --> pdb=" O ASN A 574 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N ASN A 574 " --> pdb=" O GLU A 409 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL A 411 " --> pdb=" O MET A 572 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N MET A 572 " --> pdb=" O VAL A 411 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 441 through 442 Processing sheet with id=AA9, first strand: chain 'A' and resid 497 through 504 removed outlier: 10.754A pdb=" N GLU A 497 " --> pdb=" O ASN A 518 " (cutoff:3.500A) removed outlier: 9.424A pdb=" N ASN A 518 " --> pdb=" O GLU A 497 " (cutoff:3.500A) removed outlier: 11.023A pdb=" N ARG A 499 " --> pdb=" O LEU A 516 " (cutoff:3.500A) removed outlier: 9.658A pdb=" N LEU A 516 " --> pdb=" O ARG A 499 " (cutoff:3.500A) removed outlier: 9.512A pdb=" N ARG A 501 " --> pdb=" O GLY A 514 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N GLY A 514 " --> pdb=" O ARG A 501 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N ARG A 503 " --> pdb=" O ALA A 512 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 659 through 664 removed outlier: 7.198A pdb=" N CYS A 672 " --> pdb=" O PHE A 730 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N PHE A 730 " --> pdb=" O CYS A 672 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 659 through 664 removed outlier: 7.198A pdb=" N CYS A 672 " --> pdb=" O PHE A 730 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N PHE A 730 " --> pdb=" O CYS A 672 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 641 through 642 removed outlier: 3.765A pdb=" N VAL A 656 " --> pdb=" O ASP A 642 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 739 through 744 removed outlier: 11.314A pdb=" N PHE A 739 " --> pdb=" O LYS A 756 " (cutoff:3.500A) removed outlier: 10.223A pdb=" N LYS A 756 " --> pdb=" O PHE A 739 " (cutoff:3.500A) removed outlier: 10.631A pdb=" N HIS A 741 " --> pdb=" O LYS A 754 " (cutoff:3.500A) removed outlier: 9.494A pdb=" N LYS A 754 " --> pdb=" O HIS A 741 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ALA A 743 " --> pdb=" O ALA A 752 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 1558 through 1559 removed outlier: 6.667A pdb=" N VAL A 861 " --> pdb=" O TRP A1600 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 865 through 868 Processing sheet with id=AB7, first strand: chain 'A' and resid 944 through 945 removed outlier: 6.713A pdb=" N SER A1453 " --> pdb=" O THR A 901 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR A 901 " --> pdb=" O SER A1453 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N SER A1455 " --> pdb=" O LEU A 899 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N LEU A 899 " --> pdb=" O SER A1455 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N GLU A1457 " --> pdb=" O CYS A 897 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N CYS A 897 " --> pdb=" O GLU A1457 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N ALA A1459 " --> pdb=" O ILE A 895 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ILE A 895 " --> pdb=" O ALA A1459 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N GLU A1461 " --> pdb=" O GLY A 893 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N GLY A 893 " --> pdb=" O GLU A1461 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N THR A 892 " --> pdb=" O ARG A1506 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N LYS A 898 " --> pdb=" O VAL A1500 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N VAL A1500 " --> pdb=" O LYS A 898 " (cutoff:3.500A) removed outlier: 7.351A pdb=" N ILE A 900 " --> pdb=" O ILE A1498 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ILE A1498 " --> pdb=" O ILE A 900 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 1357 through 1359 removed outlier: 6.713A pdb=" N SER A1453 " --> pdb=" O THR A 901 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR A 901 " --> pdb=" O SER A1453 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N SER A1455 " --> pdb=" O LEU A 899 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N LEU A 899 " --> pdb=" O SER A1455 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N GLU A1457 " --> pdb=" O CYS A 897 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N CYS A 897 " --> pdb=" O GLU A1457 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N ALA A1459 " --> pdb=" O ILE A 895 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ILE A 895 " --> pdb=" O ALA A1459 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N GLU A1461 " --> pdb=" O GLY A 893 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N GLY A 893 " --> pdb=" O GLU A1461 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N THR A 892 " --> pdb=" O ARG A1506 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N LYS A 898 " --> pdb=" O VAL A1500 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N VAL A1500 " --> pdb=" O LYS A 898 " (cutoff:3.500A) removed outlier: 7.351A pdb=" N ILE A 900 " --> pdb=" O ILE A1498 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N ILE A1498 " --> pdb=" O ILE A 900 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 908 through 909 removed outlier: 4.124A pdb=" N ALA A 935 " --> pdb=" O ASP A 909 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N LYS A 932 " --> pdb=" O THR A1444 " (cutoff:3.500A) removed outlier: 8.274A pdb=" N GLU A1446 " --> pdb=" O LYS A 932 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N TYR A 934 " --> pdb=" O GLU A1446 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 976 through 978 Processing sheet with id=AC2, first strand: chain 'A' and resid 1035 through 1036 removed outlier: 9.009A pdb=" N GLU A1145 " --> pdb=" O ASP A1221 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ASP A1221 " --> pdb=" O GLU A1145 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR A1217 " --> pdb=" O HIS A1149 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N LEU A1222 " --> pdb=" O PHE A1005 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N PHE A1005 " --> pdb=" O LEU A1222 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N GLU A1224 " --> pdb=" O GLN A1003 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N GLN A1003 " --> pdb=" O GLU A1224 " (cutoff:3.500A) removed outlier: 10.001A pdb=" N GLU A1226 " --> pdb=" O HIS A1001 " (cutoff:3.500A) removed outlier: 9.226A pdb=" N HIS A1001 " --> pdb=" O GLU A1226 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG A 994 " --> pdb=" O GLN A1003 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N TYR A1276 " --> pdb=" O ILE A1287 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ILE A1287 " --> pdb=" O TYR A1276 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N LYS A1278 " --> pdb=" O GLU A1285 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 1038 through 1047 removed outlier: 4.560A pdb=" N VAL A1039 " --> pdb=" O LYS A1128 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N LYS A1128 " --> pdb=" O VAL A1039 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ARG A1041 " --> pdb=" O TYR A1126 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS A1067 " --> pdb=" O VAL A1121 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N TYR A1082 " --> pdb=" O ILE A1074 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN A1076 " --> pdb=" O SER A1080 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N SER A1080 " --> pdb=" O GLN A1076 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 1187 through 1190 removed outlier: 7.209A pdb=" N GLU A1196 " --> pdb=" O LYS A1189 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'A' and resid 1349 through 1350 483 hydrogen bonds defined for protein. 1299 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 43 hydrogen bonds 82 hydrogen bond angles 0 basepair planarities 18 basepair parallelities 25 stacking parallelities Total time for adding SS restraints: 7.36 Time building geometry restraints manager: 5.99 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 4169 1.34 - 1.46: 2700 1.46 - 1.58: 7143 1.58 - 1.69: 119 1.69 - 1.81: 85 Bond restraints: 14216 Sorted by residual: bond pdb=" CG PRO A 87 " pdb=" CD PRO A 87 " ideal model delta sigma weight residual 1.503 1.447 0.056 3.40e-02 8.65e+02 2.71e+00 bond pdb=" C ILE A1519 " pdb=" N PRO A1520 " ideal model delta sigma weight residual 1.335 1.357 -0.022 1.38e-02 5.25e+03 2.49e+00 bond pdb=" C LYS A 158 " pdb=" O LYS A 158 " ideal model delta sigma weight residual 1.235 1.228 0.007 4.70e-03 4.53e+04 2.20e+00 bond pdb=" CB ASP A 311 " pdb=" CG ASP A 311 " ideal model delta sigma weight residual 1.516 1.547 -0.031 2.50e-02 1.60e+03 1.58e+00 bond pdb=" CA GLU A1196 " pdb=" CB GLU A1196 " ideal model delta sigma weight residual 1.522 1.530 -0.008 7.00e-03 2.04e+04 1.32e+00 ... (remaining 14211 not shown) Histogram of bond angle deviations from ideal: 91.92 - 100.53: 9 100.53 - 109.14: 1681 109.14 - 117.74: 9112 117.74 - 126.35: 8230 126.35 - 134.96: 409 Bond angle restraints: 19441 Sorted by residual: angle pdb=" N PRO A 87 " pdb=" CD PRO A 87 " pdb=" CG PRO A 87 " ideal model delta sigma weight residual 103.20 94.19 9.01 1.50e+00 4.44e-01 3.61e+01 angle pdb=" CA PRO A 87 " pdb=" CB PRO A 87 " pdb=" CG PRO A 87 " ideal model delta sigma weight residual 104.50 93.58 10.92 1.90e+00 2.77e-01 3.30e+01 angle pdb=" CA PRO A 87 " pdb=" N PRO A 87 " pdb=" CD PRO A 87 " ideal model delta sigma weight residual 112.00 105.14 6.86 1.40e+00 5.10e-01 2.40e+01 angle pdb=" CB PRO A 87 " pdb=" CG PRO A 87 " pdb=" CD PRO A 87 " ideal model delta sigma weight residual 106.10 91.92 14.18 3.20e+00 9.77e-02 1.96e+01 angle pdb=" N PRO A 87 " pdb=" CA PRO A 87 " pdb=" CB PRO A 87 " ideal model delta sigma weight residual 103.52 99.64 3.88 9.50e-01 1.11e+00 1.67e+01 ... (remaining 19436 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.71: 7764 22.71 - 45.42: 671 45.42 - 68.12: 215 68.12 - 90.83: 31 90.83 - 113.54: 2 Dihedral angle restraints: 8683 sinusoidal: 4229 harmonic: 4454 Sorted by residual: dihedral pdb=" CA ASN A1207 " pdb=" C ASN A1207 " pdb=" N TYR A1208 " pdb=" CA TYR A1208 " ideal model delta harmonic sigma weight residual -180.00 -157.10 -22.90 0 5.00e+00 4.00e-02 2.10e+01 dihedral pdb=" CA ASP A1203 " pdb=" C ASP A1203 " pdb=" N ASP A1204 " pdb=" CA ASP A1204 " ideal model delta harmonic sigma weight residual 180.00 159.46 20.54 0 5.00e+00 4.00e-02 1.69e+01 dihedral pdb=" CA ASN A 640 " pdb=" C ASN A 640 " pdb=" N GLY A 641 " pdb=" CA GLY A 641 " ideal model delta harmonic sigma weight residual -180.00 -160.40 -19.60 0 5.00e+00 4.00e-02 1.54e+01 ... (remaining 8680 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.051: 1709 0.051 - 0.102: 318 0.102 - 0.153: 60 0.153 - 0.203: 0 0.203 - 0.254: 2 Chirality restraints: 2089 Sorted by residual: chirality pdb=" C1' G R 19 " pdb=" O4' G R 19 " pdb=" C2' G R 19 " pdb=" N9 G R 19 " both_signs ideal model delta sigma weight residual False 2.44 2.18 0.25 2.00e-01 2.50e+01 1.62e+00 chirality pdb=" C1' U R 1 " pdb=" O4' U R 1 " pdb=" C2' U R 1 " pdb=" N1 U R 1 " both_signs ideal model delta sigma weight residual False 2.47 2.26 0.21 2.00e-01 2.50e+01 1.09e+00 chirality pdb=" CA ILE A1372 " pdb=" N ILE A1372 " pdb=" C ILE A1372 " pdb=" CB ILE A1372 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.16e-01 ... (remaining 2086 not shown) Planarity restraints: 2307 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' G R 19 " 0.039 2.00e-02 2.50e+03 1.76e-02 9.25e+00 pdb=" N9 G R 19 " -0.045 2.00e-02 2.50e+03 pdb=" C8 G R 19 " -0.002 2.00e-02 2.50e+03 pdb=" N7 G R 19 " 0.002 2.00e-02 2.50e+03 pdb=" C5 G R 19 " 0.000 2.00e-02 2.50e+03 pdb=" C6 G R 19 " 0.004 2.00e-02 2.50e+03 pdb=" O6 G R 19 " 0.009 2.00e-02 2.50e+03 pdb=" N1 G R 19 " 0.003 2.00e-02 2.50e+03 pdb=" C2 G R 19 " -0.002 2.00e-02 2.50e+03 pdb=" N2 G R 19 " -0.001 2.00e-02 2.50e+03 pdb=" N3 G R 19 " -0.005 2.00e-02 2.50e+03 pdb=" C4 G R 19 " -0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U R 1 " -0.033 2.00e-02 2.50e+03 1.71e-02 6.57e+00 pdb=" N1 U R 1 " 0.037 2.00e-02 2.50e+03 pdb=" C2 U R 1 " 0.001 2.00e-02 2.50e+03 pdb=" O2 U R 1 " 0.004 2.00e-02 2.50e+03 pdb=" N3 U R 1 " -0.004 2.00e-02 2.50e+03 pdb=" C4 U R 1 " -0.004 2.00e-02 2.50e+03 pdb=" O4 U R 1 " -0.008 2.00e-02 2.50e+03 pdb=" C5 U R 1 " -0.001 2.00e-02 2.50e+03 pdb=" C6 U R 1 " 0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U R 17 " -0.032 2.00e-02 2.50e+03 1.62e-02 5.93e+00 pdb=" N1 U R 17 " 0.035 2.00e-02 2.50e+03 pdb=" C2 U R 17 " 0.003 2.00e-02 2.50e+03 pdb=" O2 U R 17 " 0.002 2.00e-02 2.50e+03 pdb=" N3 U R 17 " 0.000 2.00e-02 2.50e+03 pdb=" C4 U R 17 " -0.004 2.00e-02 2.50e+03 pdb=" O4 U R 17 " -0.010 2.00e-02 2.50e+03 pdb=" C5 U R 17 " -0.000 2.00e-02 2.50e+03 pdb=" C6 U R 17 " 0.007 2.00e-02 2.50e+03 ... (remaining 2304 not shown) Histogram of nonbonded interaction distances: 2.06 - 2.63: 157 2.63 - 3.20: 11610 3.20 - 3.77: 21816 3.77 - 4.33: 32200 4.33 - 4.90: 51256 Nonbonded interactions: 117039 Sorted by model distance: nonbonded pdb=" OG SER A1047 " pdb=" OD2 ASP A1104 " model vdw 2.064 2.440 nonbonded pdb=" N2 G R 19 " pdb=" O2 C D 19 " model vdw 2.079 2.496 nonbonded pdb=" OH TYR A1014 " pdb=" OE2 GLU A1216 " model vdw 2.136 2.440 nonbonded pdb=" OG1 THR A1072 " pdb=" OD1 ASN A1084 " model vdw 2.138 2.440 nonbonded pdb=" O2' C R 27 " pdb=" O GLU A1392 " model vdw 2.225 2.440 ... (remaining 117034 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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: 4.540 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: 0.010 Extract box with map and model: 13.990 Check model and map are aligned: 0.210 Set scattering table: 0.130 Process input model: 47.310 Find NCS groups from input model: 0.350 Set up NCS constraints: 0.050 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:11.750 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 78.350 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8101 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 : 0.003 0.056 14216 Z= 0.203 Angle : 0.604 14.176 19441 Z= 0.337 Chirality : 0.041 0.254 2089 Planarity : 0.005 0.053 2307 Dihedral : 17.979 113.537 5807 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 8.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Rotamer: Outliers : 1.63 % Allowed : 23.29 % Favored : 75.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.08 (0.21), residues: 1521 helix: 0.71 (0.27), residues: 393 sheet: 0.48 (0.28), residues: 305 loop : -0.37 (0.21), residues: 823 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A1549 HIS 0.007 0.001 HIS A 741 PHE 0.016 0.002 PHE A 937 TYR 0.015 0.002 TYR A 930 ARG 0.012 0.001 ARG A 768 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 173 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 151 time to evaluate : 1.379 Fit side-chains revert: symmetry clash REVERT: A 470 ARG cc_start: 0.7457 (mmm160) cc_final: 0.7097 (mmm-85) REVERT: A 1046 LEU cc_start: 0.4332 (OUTLIER) cc_final: 0.4044 (pt) outliers start: 22 outliers final: 12 residues processed: 170 average time/residue: 1.5474 time to fit residues: 284.6809 Evaluate side-chains 157 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 144 time to evaluate : 1.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 THR Chi-restraints excluded: chain A residue 169 SER Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 461 SER Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 630 VAL Chi-restraints excluded: chain A residue 844 VAL Chi-restraints excluded: chain A residue 896 ARG Chi-restraints excluded: chain A residue 1046 LEU Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1350 THR Chi-restraints excluded: chain A residue 1468 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 134 optimal weight: 0.0870 chunk 120 optimal weight: 0.0470 chunk 66 optimal weight: 0.9980 chunk 41 optimal weight: 2.9990 chunk 81 optimal weight: 4.9990 chunk 64 optimal weight: 0.3980 chunk 124 optimal weight: 0.0870 chunk 48 optimal weight: 0.9980 chunk 75 optimal weight: 0.8980 chunk 92 optimal weight: 1.9990 chunk 144 optimal weight: 2.9990 overall best weight: 0.3034 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 43 HIS A 45 ASN A 118 ASN A 170 GLN A 208 ASN A 331 GLN A 344 ASN A 427 GLN A 531 GLN A 712 GLN A 963 ASN A1088 ASN A1089 ASN A1131 GLN A1136 ASN A1149 HIS A1168 ASN A1246 ASN A1337 HIS A1366 ASN A1382 HIS A1418 HIS A1429 HIS A1511 GLN ** B 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 9 GLN B 19 ASN B 25 ASN B 55 ASN B 59 GLN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8052 moved from start: 0.0791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 14216 Z= 0.138 Angle : 0.494 7.186 19441 Z= 0.266 Chirality : 0.039 0.262 2089 Planarity : 0.004 0.038 2307 Dihedral : 15.447 113.682 2635 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 8.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.45 % Favored : 98.55 % Rotamer: Outliers : 2.74 % Allowed : 20.40 % Favored : 76.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.21), residues: 1521 helix: 1.26 (0.27), residues: 403 sheet: 0.58 (0.28), residues: 312 loop : -0.17 (0.22), residues: 806 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1097 HIS 0.004 0.001 HIS A 741 PHE 0.013 0.001 PHE A1073 TYR 0.017 0.001 TYR A1126 ARG 0.009 0.000 ARG A 768 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 161 time to evaluate : 1.465 Fit side-chains revert: symmetry clash REVERT: A 290 ARG cc_start: 0.7792 (ttt90) cc_final: 0.7235 (tmm-80) REVERT: A 311 ASP cc_start: 0.7217 (t70) cc_final: 0.6915 (t0) REVERT: A 470 ARG cc_start: 0.7447 (mmm160) cc_final: 0.7097 (mmm-85) REVERT: A 895 ILE cc_start: 0.7238 (mt) cc_final: 0.6878 (mt) REVERT: A 942 GLN cc_start: 0.8154 (OUTLIER) cc_final: 0.6876 (tm-30) REVERT: A 1021 PHE cc_start: 0.5748 (OUTLIER) cc_final: 0.4541 (t80) REVERT: A 1209 TYR cc_start: 0.7703 (m-80) cc_final: 0.7456 (m-80) REVERT: A 1583 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7845 (mt-10) outliers start: 37 outliers final: 10 residues processed: 188 average time/residue: 1.5795 time to fit residues: 320.6927 Evaluate side-chains 161 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 149 time to evaluate : 1.361 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 THR Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 942 GLN Chi-restraints excluded: chain A residue 979 MET Chi-restraints excluded: chain A residue 1021 PHE Chi-restraints excluded: chain A residue 1111 ILE Chi-restraints excluded: chain A residue 1116 LYS Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1468 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 80 optimal weight: 1.9990 chunk 44 optimal weight: 3.9990 chunk 120 optimal weight: 5.9990 chunk 98 optimal weight: 2.9990 chunk 39 optimal weight: 3.9990 chunk 144 optimal weight: 0.9990 chunk 156 optimal weight: 0.9990 chunk 128 optimal weight: 3.9990 chunk 143 optimal weight: 0.9990 chunk 49 optimal weight: 2.9990 chunk 116 optimal weight: 3.9990 overall best weight: 1.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 691 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 712 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 887 HIS A1168 ASN A1571 ASN ** B 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 25 ASN B 36 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8164 moved from start: 0.1116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 14216 Z= 0.316 Angle : 0.596 6.484 19441 Z= 0.315 Chirality : 0.045 0.271 2089 Planarity : 0.005 0.046 2307 Dihedral : 15.410 113.334 2620 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 8.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.84 % Favored : 98.16 % Rotamer: Outliers : 4.53 % Allowed : 19.81 % Favored : 75.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.21), residues: 1521 helix: 1.12 (0.26), residues: 403 sheet: 0.45 (0.28), residues: 307 loop : -0.35 (0.21), residues: 811 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A1141 HIS 0.008 0.002 HIS A 741 PHE 0.019 0.002 PHE A 416 TYR 0.013 0.002 TYR A 863 ARG 0.006 0.001 ARG A1443 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 153 time to evaluate : 2.559 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 60 LEU cc_start: 0.8451 (OUTLIER) cc_final: 0.8119 (tp) REVERT: A 290 ARG cc_start: 0.7828 (ttt90) cc_final: 0.7195 (tmm-80) REVERT: A 311 ASP cc_start: 0.7324 (t70) cc_final: 0.6915 (t0) REVERT: A 470 ARG cc_start: 0.7456 (mmm160) cc_final: 0.7131 (mmm-85) REVERT: A 498 ILE cc_start: 0.9036 (OUTLIER) cc_final: 0.8630 (mm) REVERT: A 601 LYS cc_start: 0.7420 (OUTLIER) cc_final: 0.6948 (mmtt) REVERT: A 857 GLU cc_start: 0.7222 (mt-10) cc_final: 0.6960 (mt-10) REVERT: A 878 GLU cc_start: 0.6336 (mm-30) cc_final: 0.5927 (pm20) REVERT: A 942 GLN cc_start: 0.8192 (OUTLIER) cc_final: 0.6913 (tm-30) REVERT: A 1021 PHE cc_start: 0.5932 (OUTLIER) cc_final: 0.4347 (t80) REVERT: A 1157 GLU cc_start: 0.6732 (OUTLIER) cc_final: 0.5439 (mm-30) REVERT: A 1229 GLU cc_start: 0.5451 (tp30) cc_final: 0.5209 (tp30) outliers start: 61 outliers final: 26 residues processed: 199 average time/residue: 1.4885 time to fit residues: 321.0840 Evaluate side-chains 176 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 144 time to evaluate : 1.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 60 LEU Chi-restraints excluded: chain A residue 84 THR Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 205 THR Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 291 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 394 SER Chi-restraints excluded: chain A residue 498 ILE Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 601 LYS Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 659 VAL Chi-restraints excluded: chain A residue 833 MET Chi-restraints excluded: chain A residue 844 VAL Chi-restraints excluded: chain A residue 881 CYS Chi-restraints excluded: chain A residue 933 SER Chi-restraints excluded: chain A residue 942 GLN Chi-restraints excluded: chain A residue 1021 PHE Chi-restraints excluded: chain A residue 1111 ILE Chi-restraints excluded: chain A residue 1116 LYS Chi-restraints excluded: chain A residue 1157 GLU Chi-restraints excluded: chain A residue 1160 ASP Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1468 LEU Chi-restraints excluded: chain A residue 1503 VAL Chi-restraints excluded: chain A residue 1598 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 142 optimal weight: 0.6980 chunk 108 optimal weight: 7.9990 chunk 75 optimal weight: 1.9990 chunk 16 optimal weight: 4.9990 chunk 69 optimal weight: 1.9990 chunk 97 optimal weight: 5.9990 chunk 145 optimal weight: 0.6980 chunk 153 optimal weight: 0.6980 chunk 137 optimal weight: 1.9990 chunk 41 optimal weight: 0.5980 chunk 127 optimal weight: 1.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 691 HIS A 712 GLN A1168 ASN ** B 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8130 moved from start: 0.1249 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 14216 Z= 0.205 Angle : 0.519 6.561 19441 Z= 0.277 Chirality : 0.041 0.267 2089 Planarity : 0.004 0.043 2307 Dihedral : 15.368 114.483 2620 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 7.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.71 % Favored : 98.29 % Rotamer: Outliers : 3.71 % Allowed : 21.22 % Favored : 75.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.21), residues: 1521 helix: 1.24 (0.26), residues: 405 sheet: 0.45 (0.29), residues: 301 loop : -0.33 (0.21), residues: 815 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A1141 HIS 0.006 0.001 HIS A 741 PHE 0.016 0.002 PHE A 416 TYR 0.013 0.001 TYR A1208 ARG 0.006 0.000 ARG A1443 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 144 time to evaluate : 1.330 Fit side-chains revert: symmetry clash REVERT: A 173 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8754 (mp) REVERT: A 290 ARG cc_start: 0.7818 (ttt90) cc_final: 0.7219 (tmm-80) REVERT: A 498 ILE cc_start: 0.9013 (OUTLIER) cc_final: 0.8600 (mm) REVERT: A 735 GLU cc_start: 0.7540 (OUTLIER) cc_final: 0.7299 (mm-30) REVERT: A 786 GLU cc_start: 0.6351 (OUTLIER) cc_final: 0.6088 (tm-30) REVERT: A 942 GLN cc_start: 0.8147 (OUTLIER) cc_final: 0.6882 (tm-30) REVERT: A 1021 PHE cc_start: 0.5887 (OUTLIER) cc_final: 0.4237 (t80) REVERT: A 1157 GLU cc_start: 0.6657 (OUTLIER) cc_final: 0.5368 (mm-30) REVERT: A 1209 TYR cc_start: 0.7726 (m-80) cc_final: 0.7514 (m-80) outliers start: 50 outliers final: 20 residues processed: 185 average time/residue: 1.4659 time to fit residues: 294.9854 Evaluate side-chains 173 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 146 time to evaluate : 1.574 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 18 THR Chi-restraints excluded: chain A residue 84 THR Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 291 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 394 SER Chi-restraints excluded: chain A residue 498 ILE Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 735 GLU Chi-restraints excluded: chain A residue 786 GLU Chi-restraints excluded: chain A residue 900 ILE Chi-restraints excluded: chain A residue 933 SER Chi-restraints excluded: chain A residue 942 GLN Chi-restraints excluded: chain A residue 1021 PHE Chi-restraints excluded: chain A residue 1111 ILE Chi-restraints excluded: chain A residue 1116 LYS Chi-restraints excluded: chain A residue 1157 GLU Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1367 ASP Chi-restraints excluded: chain A residue 1439 SER Chi-restraints excluded: chain A residue 1468 LEU Chi-restraints excluded: chain A residue 1503 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 87 optimal weight: 3.9990 chunk 2 optimal weight: 3.9990 chunk 114 optimal weight: 0.5980 chunk 63 optimal weight: 0.9980 chunk 131 optimal weight: 3.9990 chunk 106 optimal weight: 0.5980 chunk 0 optimal weight: 4.9990 chunk 78 optimal weight: 1.9990 chunk 137 optimal weight: 0.7980 chunk 38 optimal weight: 0.9990 chunk 51 optimal weight: 0.5980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 691 HIS A 712 GLN A1168 ASN ** B 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8113 moved from start: 0.1373 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 14216 Z= 0.176 Angle : 0.499 6.431 19441 Z= 0.265 Chirality : 0.040 0.262 2089 Planarity : 0.004 0.042 2307 Dihedral : 15.307 115.532 2620 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 4.30 % Allowed : 20.40 % Favored : 75.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.21), residues: 1521 helix: 1.42 (0.26), residues: 404 sheet: 0.38 (0.29), residues: 306 loop : -0.31 (0.21), residues: 811 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1141 HIS 0.005 0.001 HIS A 741 PHE 0.014 0.001 PHE A 416 TYR 0.013 0.001 TYR A1208 ARG 0.010 0.000 ARG B 11 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 152 time to evaluate : 1.689 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 228 LEU cc_start: 0.8693 (OUTLIER) cc_final: 0.8406 (tp) REVERT: A 290 ARG cc_start: 0.7794 (ttt90) cc_final: 0.7198 (tmm-80) REVERT: A 451 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8426 (tt) REVERT: A 735 GLU cc_start: 0.7553 (OUTLIER) cc_final: 0.7289 (mm-30) REVERT: A 895 ILE cc_start: 0.7239 (mt) cc_final: 0.6955 (mt) REVERT: A 942 GLN cc_start: 0.8106 (OUTLIER) cc_final: 0.6791 (tm-30) REVERT: A 1021 PHE cc_start: 0.5873 (OUTLIER) cc_final: 0.4299 (t80) REVERT: A 1157 GLU cc_start: 0.6633 (OUTLIER) cc_final: 0.5316 (mm-30) REVERT: A 1209 TYR cc_start: 0.7726 (m-80) cc_final: 0.7502 (m-80) REVERT: A 1232 GLU cc_start: 0.7239 (tp30) cc_final: 0.6523 (mp0) outliers start: 58 outliers final: 29 residues processed: 200 average time/residue: 1.4232 time to fit residues: 309.5291 Evaluate side-chains 183 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 148 time to evaluate : 1.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 18 THR Chi-restraints excluded: chain A residue 22 GLU Chi-restraints excluded: chain A residue 84 THR Chi-restraints excluded: chain A residue 111 ASP Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 205 THR Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 291 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 394 SER Chi-restraints excluded: chain A residue 451 LEU Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 735 GLU Chi-restraints excluded: chain A residue 844 VAL Chi-restraints excluded: chain A residue 900 ILE Chi-restraints excluded: chain A residue 933 SER Chi-restraints excluded: chain A residue 942 GLN Chi-restraints excluded: chain A residue 994 ARG Chi-restraints excluded: chain A residue 1021 PHE Chi-restraints excluded: chain A residue 1049 VAL Chi-restraints excluded: chain A residue 1105 GLN Chi-restraints excluded: chain A residue 1111 ILE Chi-restraints excluded: chain A residue 1157 GLU Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1350 THR Chi-restraints excluded: chain A residue 1367 ASP Chi-restraints excluded: chain A residue 1406 LYS Chi-restraints excluded: chain A residue 1439 SER Chi-restraints excluded: chain A residue 1468 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 138 optimal weight: 3.9990 chunk 30 optimal weight: 1.9990 chunk 90 optimal weight: 0.8980 chunk 37 optimal weight: 6.9990 chunk 153 optimal weight: 0.9990 chunk 127 optimal weight: 0.8980 chunk 71 optimal weight: 0.8980 chunk 12 optimal weight: 0.6980 chunk 50 optimal weight: 0.3980 chunk 80 optimal weight: 0.4980 chunk 148 optimal weight: 0.2980 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 712 GLN A1168 ASN ** B 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8095 moved from start: 0.1510 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.048 14216 Z= 0.155 Angle : 0.489 6.453 19441 Z= 0.259 Chirality : 0.039 0.263 2089 Planarity : 0.004 0.041 2307 Dihedral : 15.269 116.018 2620 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 6.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.84 % Favored : 98.16 % Rotamer: Outliers : 3.78 % Allowed : 21.22 % Favored : 75.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.21), residues: 1521 helix: 1.57 (0.27), residues: 404 sheet: 0.55 (0.29), residues: 311 loop : -0.28 (0.21), residues: 806 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1097 HIS 0.004 0.001 HIS A 741 PHE 0.013 0.001 PHE A 416 TYR 0.017 0.001 TYR A1208 ARG 0.008 0.000 ARG B 11 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 149 time to evaluate : 1.632 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 228 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.8399 (tp) REVERT: A 290 ARG cc_start: 0.7770 (ttt90) cc_final: 0.7180 (tmm-80) REVERT: A 498 ILE cc_start: 0.8975 (OUTLIER) cc_final: 0.8587 (mm) REVERT: A 691 HIS cc_start: 0.6381 (m90) cc_final: 0.6178 (m-70) REVERT: A 735 GLU cc_start: 0.7541 (OUTLIER) cc_final: 0.7270 (mm-30) REVERT: A 895 ILE cc_start: 0.7024 (mt) cc_final: 0.6600 (mt) REVERT: A 942 GLN cc_start: 0.8062 (OUTLIER) cc_final: 0.6744 (tm-30) REVERT: A 1021 PHE cc_start: 0.5844 (OUTLIER) cc_final: 0.4276 (t80) REVERT: A 1157 GLU cc_start: 0.6594 (OUTLIER) cc_final: 0.5250 (mm-30) REVERT: A 1232 GLU cc_start: 0.7277 (tp30) cc_final: 0.6558 (mp0) outliers start: 51 outliers final: 23 residues processed: 191 average time/residue: 1.3763 time to fit residues: 286.0145 Evaluate side-chains 177 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 148 time to evaluate : 1.469 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 22 GLU Chi-restraints excluded: chain A residue 84 THR Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 205 THR Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 291 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 394 SER Chi-restraints excluded: chain A residue 498 ILE Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 659 VAL Chi-restraints excluded: chain A residue 735 GLU Chi-restraints excluded: chain A residue 792 LEU Chi-restraints excluded: chain A residue 900 ILE Chi-restraints excluded: chain A residue 942 GLN Chi-restraints excluded: chain A residue 1021 PHE Chi-restraints excluded: chain A residue 1049 VAL Chi-restraints excluded: chain A residue 1105 GLN Chi-restraints excluded: chain A residue 1111 ILE Chi-restraints excluded: chain A residue 1157 GLU Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1406 LYS Chi-restraints excluded: chain A residue 1439 SER Chi-restraints excluded: chain A residue 1468 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 17 optimal weight: 4.9990 chunk 87 optimal weight: 3.9990 chunk 112 optimal weight: 3.9990 chunk 129 optimal weight: 1.9990 chunk 85 optimal weight: 1.9990 chunk 153 optimal weight: 1.9990 chunk 95 optimal weight: 0.6980 chunk 93 optimal weight: 0.0870 chunk 70 optimal weight: 4.9990 chunk 94 optimal weight: 3.9990 chunk 61 optimal weight: 0.9980 overall best weight: 1.1562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 712 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 940 HIS A1001 HIS A1168 ASN ** B 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8146 moved from start: 0.1615 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 14216 Z= 0.244 Angle : 0.543 6.458 19441 Z= 0.287 Chirality : 0.042 0.269 2089 Planarity : 0.004 0.044 2307 Dihedral : 15.280 115.447 2620 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 4.82 % Allowed : 20.70 % Favored : 74.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.44 (0.21), residues: 1521 helix: 1.44 (0.26), residues: 404 sheet: 0.54 (0.29), residues: 307 loop : -0.36 (0.21), residues: 810 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A1141 HIS 0.007 0.001 HIS A1001 PHE 0.016 0.002 PHE A 416 TYR 0.013 0.002 TYR A 718 ARG 0.009 0.000 ARG B 11 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 212 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 147 time to evaluate : 1.604 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 60 LEU cc_start: 0.8342 (OUTLIER) cc_final: 0.8082 (tp) REVERT: A 80 ILE cc_start: 0.8289 (OUTLIER) cc_final: 0.8076 (tp) REVERT: A 228 LEU cc_start: 0.8707 (OUTLIER) cc_final: 0.8428 (tp) REVERT: A 290 ARG cc_start: 0.7810 (ttt90) cc_final: 0.7209 (tmm-80) REVERT: A 498 ILE cc_start: 0.9044 (OUTLIER) cc_final: 0.8621 (mm) REVERT: A 735 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7290 (mm-30) REVERT: A 786 GLU cc_start: 0.6467 (OUTLIER) cc_final: 0.6183 (tm-30) REVERT: A 942 GLN cc_start: 0.8149 (OUTLIER) cc_final: 0.6825 (tm-30) REVERT: A 1021 PHE cc_start: 0.5825 (OUTLIER) cc_final: 0.4115 (t80) REVERT: A 1157 GLU cc_start: 0.6696 (OUTLIER) cc_final: 0.5416 (mm-30) REVERT: A 1232 GLU cc_start: 0.7247 (tp30) cc_final: 0.6526 (mp0) REVERT: A 1283 TYR cc_start: 0.6617 (m-80) cc_final: 0.6282 (m-80) REVERT: A 1592 LYS cc_start: 0.8210 (OUTLIER) cc_final: 0.7803 (mttm) outliers start: 65 outliers final: 31 residues processed: 194 average time/residue: 1.4643 time to fit residues: 311.2379 Evaluate side-chains 186 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 145 time to evaluate : 1.524 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 60 LEU Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 84 THR Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 205 THR Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 291 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 394 SER Chi-restraints excluded: chain A residue 498 ILE Chi-restraints excluded: chain A residue 539 ASP Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 659 VAL Chi-restraints excluded: chain A residue 735 GLU Chi-restraints excluded: chain A residue 786 GLU Chi-restraints excluded: chain A residue 792 LEU Chi-restraints excluded: chain A residue 844 VAL Chi-restraints excluded: chain A residue 900 ILE Chi-restraints excluded: chain A residue 933 SER Chi-restraints excluded: chain A residue 942 GLN Chi-restraints excluded: chain A residue 994 ARG Chi-restraints excluded: chain A residue 1021 PHE Chi-restraints excluded: chain A residue 1049 VAL Chi-restraints excluded: chain A residue 1105 GLN Chi-restraints excluded: chain A residue 1111 ILE Chi-restraints excluded: chain A residue 1157 GLU Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1350 THR Chi-restraints excluded: chain A residue 1367 ASP Chi-restraints excluded: chain A residue 1406 LYS Chi-restraints excluded: chain A residue 1439 SER Chi-restraints excluded: chain A residue 1468 LEU Chi-restraints excluded: chain A residue 1503 VAL Chi-restraints excluded: chain A residue 1592 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 91 optimal weight: 2.9990 chunk 46 optimal weight: 0.9990 chunk 30 optimal weight: 0.9990 chunk 29 optimal weight: 2.9990 chunk 97 optimal weight: 1.9990 chunk 104 optimal weight: 10.0000 chunk 75 optimal weight: 0.9990 chunk 14 optimal weight: 3.9990 chunk 120 optimal weight: 3.9990 chunk 139 optimal weight: 0.2980 chunk 146 optimal weight: 1.9990 overall best weight: 1.0588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 712 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1001 HIS A1168 ASN ** B 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8139 moved from start: 0.1702 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 14216 Z= 0.227 Angle : 0.539 7.462 19441 Z= 0.284 Chirality : 0.042 0.266 2089 Planarity : 0.004 0.044 2307 Dihedral : 15.281 115.271 2620 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 4.45 % Allowed : 21.07 % Favored : 74.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.44 (0.21), residues: 1521 helix: 1.43 (0.26), residues: 405 sheet: 0.54 (0.29), residues: 306 loop : -0.36 (0.21), residues: 810 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A1141 HIS 0.006 0.001 HIS A 741 PHE 0.016 0.002 PHE A 416 TYR 0.013 0.002 TYR A1208 ARG 0.006 0.000 ARG A 236 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 151 time to evaluate : 1.537 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 4 THR cc_start: 0.7842 (OUTLIER) cc_final: 0.7450 (t) REVERT: A 60 LEU cc_start: 0.8295 (OUTLIER) cc_final: 0.8042 (tp) REVERT: A 80 ILE cc_start: 0.8329 (OUTLIER) cc_final: 0.8121 (tp) REVERT: A 173 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8755 (mp) REVERT: A 228 LEU cc_start: 0.8712 (OUTLIER) cc_final: 0.8434 (tp) REVERT: A 290 ARG cc_start: 0.7809 (OUTLIER) cc_final: 0.7211 (tmm-80) REVERT: A 498 ILE cc_start: 0.9031 (OUTLIER) cc_final: 0.8617 (mm) REVERT: A 621 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8236 (mtt-85) REVERT: A 691 HIS cc_start: 0.6293 (m90) cc_final: 0.6077 (m-70) REVERT: A 735 GLU cc_start: 0.7608 (OUTLIER) cc_final: 0.7266 (mm-30) REVERT: A 786 GLU cc_start: 0.6475 (OUTLIER) cc_final: 0.6177 (tm-30) REVERT: A 942 GLN cc_start: 0.8186 (OUTLIER) cc_final: 0.6897 (tm-30) REVERT: A 1021 PHE cc_start: 0.5855 (OUTLIER) cc_final: 0.4055 (t80) REVERT: A 1035 VAL cc_start: 0.5931 (OUTLIER) cc_final: 0.5671 (m) REVERT: A 1157 GLU cc_start: 0.6694 (OUTLIER) cc_final: 0.5404 (mm-30) REVERT: A 1232 GLU cc_start: 0.7203 (tp30) cc_final: 0.6514 (mp0) REVERT: A 1283 TYR cc_start: 0.6659 (m-80) cc_final: 0.6306 (m-80) REVERT: A 1592 LYS cc_start: 0.8210 (OUTLIER) cc_final: 0.7800 (mttm) outliers start: 60 outliers final: 31 residues processed: 194 average time/residue: 1.4651 time to fit residues: 308.7479 Evaluate side-chains 193 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 147 time to evaluate : 1.563 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 THR Chi-restraints excluded: chain A residue 60 LEU Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 84 THR Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 205 THR Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 290 ARG Chi-restraints excluded: chain A residue 291 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 394 SER Chi-restraints excluded: chain A residue 498 ILE Chi-restraints excluded: chain A residue 539 ASP Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 621 ARG Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 630 VAL Chi-restraints excluded: chain A residue 659 VAL Chi-restraints excluded: chain A residue 735 GLU Chi-restraints excluded: chain A residue 786 GLU Chi-restraints excluded: chain A residue 844 VAL Chi-restraints excluded: chain A residue 873 LYS Chi-restraints excluded: chain A residue 900 ILE Chi-restraints excluded: chain A residue 933 SER Chi-restraints excluded: chain A residue 942 GLN Chi-restraints excluded: chain A residue 994 ARG Chi-restraints excluded: chain A residue 1021 PHE Chi-restraints excluded: chain A residue 1035 VAL Chi-restraints excluded: chain A residue 1049 VAL Chi-restraints excluded: chain A residue 1105 GLN Chi-restraints excluded: chain A residue 1111 ILE Chi-restraints excluded: chain A residue 1157 GLU Chi-restraints excluded: chain A residue 1178 ASN Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1350 THR Chi-restraints excluded: chain A residue 1367 ASP Chi-restraints excluded: chain A residue 1439 SER Chi-restraints excluded: chain A residue 1468 LEU Chi-restraints excluded: chain A residue 1503 VAL Chi-restraints excluded: chain A residue 1592 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 133 optimal weight: 0.6980 chunk 142 optimal weight: 0.5980 chunk 146 optimal weight: 2.9990 chunk 85 optimal weight: 0.5980 chunk 62 optimal weight: 0.7980 chunk 112 optimal weight: 5.9990 chunk 43 optimal weight: 0.5980 chunk 129 optimal weight: 0.6980 chunk 135 optimal weight: 0.7980 chunk 93 optimal weight: 0.9980 chunk 151 optimal weight: 0.9980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 712 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1001 HIS A1168 ASN B 25 ASN B 36 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8112 moved from start: 0.1750 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 14216 Z= 0.168 Angle : 0.510 8.745 19441 Z= 0.269 Chirality : 0.040 0.264 2089 Planarity : 0.004 0.071 2307 Dihedral : 15.264 115.971 2620 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 7.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.91 % Favored : 98.09 % Rotamer: Outliers : 3.71 % Allowed : 22.18 % Favored : 74.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.21), residues: 1521 helix: 1.59 (0.26), residues: 405 sheet: 0.36 (0.29), residues: 316 loop : -0.31 (0.21), residues: 800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 42 HIS 0.004 0.001 HIS A1001 PHE 0.014 0.001 PHE A 416 TYR 0.015 0.001 TYR A1208 ARG 0.009 0.000 ARG B 11 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 148 time to evaluate : 1.490 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 80 ILE cc_start: 0.8329 (OUTLIER) cc_final: 0.8125 (tp) REVERT: A 228 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8400 (tp) REVERT: A 290 ARG cc_start: 0.7778 (OUTLIER) cc_final: 0.7184 (tmm-80) REVERT: A 498 ILE cc_start: 0.9002 (OUTLIER) cc_final: 0.8577 (mm) REVERT: A 735 GLU cc_start: 0.7596 (OUTLIER) cc_final: 0.7264 (mm-30) REVERT: A 786 GLU cc_start: 0.6443 (OUTLIER) cc_final: 0.6153 (tm-30) REVERT: A 895 ILE cc_start: 0.7117 (mt) cc_final: 0.6759 (mt) REVERT: A 942 GLN cc_start: 0.8106 (OUTLIER) cc_final: 0.6794 (tm-30) REVERT: A 1021 PHE cc_start: 0.5852 (OUTLIER) cc_final: 0.4150 (t80) REVERT: A 1035 VAL cc_start: 0.5809 (OUTLIER) cc_final: 0.5543 (m) REVERT: A 1157 GLU cc_start: 0.6662 (OUTLIER) cc_final: 0.5352 (mm-30) REVERT: A 1232 GLU cc_start: 0.7216 (tp30) cc_final: 0.6511 (mp0) REVERT: A 1283 TYR cc_start: 0.6663 (m-80) cc_final: 0.6267 (m-80) REVERT: A 1592 LYS cc_start: 0.8224 (OUTLIER) cc_final: 0.7815 (mttm) outliers start: 50 outliers final: 30 residues processed: 187 average time/residue: 1.4258 time to fit residues: 290.0349 Evaluate side-chains 187 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 146 time to evaluate : 1.519 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 84 THR Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 205 THR Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 290 ARG Chi-restraints excluded: chain A residue 291 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 394 SER Chi-restraints excluded: chain A residue 498 ILE Chi-restraints excluded: chain A residue 539 ASP Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 611 ASN Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 630 VAL Chi-restraints excluded: chain A residue 659 VAL Chi-restraints excluded: chain A residue 735 GLU Chi-restraints excluded: chain A residue 786 GLU Chi-restraints excluded: chain A residue 844 VAL Chi-restraints excluded: chain A residue 900 ILE Chi-restraints excluded: chain A residue 933 SER Chi-restraints excluded: chain A residue 942 GLN Chi-restraints excluded: chain A residue 980 ASP Chi-restraints excluded: chain A residue 994 ARG Chi-restraints excluded: chain A residue 1021 PHE Chi-restraints excluded: chain A residue 1035 VAL Chi-restraints excluded: chain A residue 1049 VAL Chi-restraints excluded: chain A residue 1105 GLN Chi-restraints excluded: chain A residue 1111 ILE Chi-restraints excluded: chain A residue 1157 GLU Chi-restraints excluded: chain A residue 1178 ASN Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1350 THR Chi-restraints excluded: chain A residue 1367 ASP Chi-restraints excluded: chain A residue 1439 SER Chi-restraints excluded: chain A residue 1468 LEU Chi-restraints excluded: chain A residue 1592 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 92 optimal weight: 6.9990 chunk 71 optimal weight: 0.9990 chunk 104 optimal weight: 0.0270 chunk 158 optimal weight: 3.9990 chunk 145 optimal weight: 0.9980 chunk 126 optimal weight: 0.8980 chunk 13 optimal weight: 5.9990 chunk 97 optimal weight: 2.9990 chunk 77 optimal weight: 0.7980 chunk 100 optimal weight: 7.9990 chunk 134 optimal weight: 3.9990 overall best weight: 0.7440 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 712 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1001 HIS A1168 ASN ** B 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8116 moved from start: 0.1835 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 14216 Z= 0.184 Angle : 0.520 6.395 19441 Z= 0.273 Chirality : 0.040 0.264 2089 Planarity : 0.004 0.042 2307 Dihedral : 15.235 116.313 2620 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 7.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.71 % Favored : 98.29 % Rotamer: Outliers : 3.56 % Allowed : 22.48 % Favored : 73.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.51 (0.21), residues: 1521 helix: 1.60 (0.26), residues: 405 sheet: 0.45 (0.29), residues: 311 loop : -0.32 (0.21), residues: 805 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 42 HIS 0.006 0.001 HIS A 691 PHE 0.014 0.001 PHE A 416 TYR 0.014 0.001 TYR A1208 ARG 0.006 0.000 ARG A 236 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3042 Ramachandran restraints generated. 1521 Oldfield, 0 Emsley, 1521 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 147 time to evaluate : 1.445 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 80 ILE cc_start: 0.8326 (OUTLIER) cc_final: 0.8121 (tp) REVERT: A 228 LEU cc_start: 0.8694 (OUTLIER) cc_final: 0.8414 (tp) REVERT: A 290 ARG cc_start: 0.7786 (OUTLIER) cc_final: 0.7192 (tmm-80) REVERT: A 498 ILE cc_start: 0.9012 (OUTLIER) cc_final: 0.8585 (mm) REVERT: A 735 GLU cc_start: 0.7593 (OUTLIER) cc_final: 0.7268 (mm-30) REVERT: A 786 GLU cc_start: 0.6443 (OUTLIER) cc_final: 0.6144 (tm-30) REVERT: A 942 GLN cc_start: 0.8124 (OUTLIER) cc_final: 0.6830 (tm-30) REVERT: A 953 MET cc_start: 0.8448 (ttp) cc_final: 0.8246 (ttp) REVERT: A 1021 PHE cc_start: 0.5846 (OUTLIER) cc_final: 0.4036 (t80) REVERT: A 1035 VAL cc_start: 0.5757 (OUTLIER) cc_final: 0.5510 (m) REVERT: A 1132 GLU cc_start: 0.6648 (OUTLIER) cc_final: 0.6201 (mm-30) REVERT: A 1157 GLU cc_start: 0.6669 (OUTLIER) cc_final: 0.5358 (mm-30) REVERT: A 1232 GLU cc_start: 0.7223 (tp30) cc_final: 0.6509 (mp0) REVERT: A 1283 TYR cc_start: 0.6704 (m-80) cc_final: 0.6275 (m-80) REVERT: A 1592 LYS cc_start: 0.8230 (OUTLIER) cc_final: 0.7825 (mttm) outliers start: 48 outliers final: 30 residues processed: 183 average time/residue: 1.3181 time to fit residues: 262.9451 Evaluate side-chains 186 residues out of total 1351 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 144 time to evaluate : 1.356 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 84 THR Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 205 THR Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 290 ARG Chi-restraints excluded: chain A residue 291 SER Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 394 SER Chi-restraints excluded: chain A residue 498 ILE Chi-restraints excluded: chain A residue 539 ASP Chi-restraints excluded: chain A residue 565 THR Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 622 ASP Chi-restraints excluded: chain A residue 630 VAL Chi-restraints excluded: chain A residue 659 VAL Chi-restraints excluded: chain A residue 735 GLU Chi-restraints excluded: chain A residue 786 GLU Chi-restraints excluded: chain A residue 844 VAL Chi-restraints excluded: chain A residue 900 ILE Chi-restraints excluded: chain A residue 933 SER Chi-restraints excluded: chain A residue 942 GLN Chi-restraints excluded: chain A residue 980 ASP Chi-restraints excluded: chain A residue 994 ARG Chi-restraints excluded: chain A residue 1021 PHE Chi-restraints excluded: chain A residue 1035 VAL Chi-restraints excluded: chain A residue 1049 VAL Chi-restraints excluded: chain A residue 1105 GLN Chi-restraints excluded: chain A residue 1111 ILE Chi-restraints excluded: chain A residue 1132 GLU Chi-restraints excluded: chain A residue 1157 GLU Chi-restraints excluded: chain A residue 1178 ASN Chi-restraints excluded: chain A residue 1241 LEU Chi-restraints excluded: chain A residue 1295 THR Chi-restraints excluded: chain A residue 1350 THR Chi-restraints excluded: chain A residue 1367 ASP Chi-restraints excluded: chain A residue 1439 SER Chi-restraints excluded: chain A residue 1468 LEU Chi-restraints excluded: chain A residue 1503 VAL Chi-restraints excluded: chain A residue 1592 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 159 random chunks: chunk 38 optimal weight: 0.9980 chunk 116 optimal weight: 0.8980 chunk 18 optimal weight: 0.6980 chunk 35 optimal weight: 4.9990 chunk 126 optimal weight: 0.0670 chunk 52 optimal weight: 0.9990 chunk 129 optimal weight: 0.8980 chunk 15 optimal weight: 5.9990 chunk 23 optimal weight: 0.8980 chunk 110 optimal weight: 0.0040 chunk 7 optimal weight: 0.9990 overall best weight: 0.5130 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 611 ASN ** A 712 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1001 HIS A1168 ASN ** B 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3924 r_free = 0.3924 target = 0.176411 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.139819 restraints weight = 14335.825| |-----------------------------------------------------------------------------| r_work (start): 0.3534 rms_B_bonded: 1.56 r_work: 0.3387 rms_B_bonded: 2.15 restraints_weight: 0.5000 r_work: 0.3284 rms_B_bonded: 3.54 restraints_weight: 0.2500 r_work (final): 0.3284 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7982 moved from start: 0.1912 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.050 14216 Z= 0.154 Angle : 0.501 7.372 19441 Z= 0.263 Chirality : 0.039 0.262 2089 Planarity : 0.004 0.041 2307 Dihedral : 15.209 116.623 2620 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 7.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 3.26 % Allowed : 23.00 % Favored : 73.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.68 (0.21), residues: 1521 helix: 1.91 (0.27), residues: 392 sheet: 0.48 (0.29), residues: 311 loop : -0.23 (0.21), residues: 818 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 42 HIS 0.004 0.001 HIS A 691 PHE 0.012 0.001 PHE A 416 TYR 0.015 0.001 TYR A1208 ARG 0.007 0.000 ARG A 236 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5360.64 seconds wall clock time: 95 minutes 18.25 seconds (5718.25 seconds total)