Starting phenix.real_space_refine on Wed Jul 30 17:46:58 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7y82_33678/07_2025/7y82_33678.cif Found real_map, /net/cci-nas-00/data/ceres_data/7y82_33678/07_2025/7y82_33678.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.83 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7y82_33678/07_2025/7y82_33678.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7y82_33678/07_2025/7y82_33678.map" model { file = "/net/cci-nas-00/data/ceres_data/7y82_33678/07_2025/7y82_33678.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7y82_33678/07_2025/7y82_33678.cif" } resolution = 2.83 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= 0.057 sd= 0.202 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 4 6.06 5 P 66 5.49 5 Mg 1 5.21 5 S 33 5.16 5 C 7549 2.51 5 N 2147 2.21 5 O 2478 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 8 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib" Total number of atoms: 12278 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 10869 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1341, 10869 Classifications: {'peptide': 1341} Link IDs: {'PTRANS': 60, 'TRANS': 1280} Chain breaks: 11 Chain: "B" Number of atoms: 859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 859 Classifications: {'RNA': 41} Modifications used: {'rna2p_pur': 10, 'rna2p_pyr': 12, 'rna3p_pur': 6, 'rna3p_pyr': 13} Link IDs: {'rna2p': 22, 'rna3p': 18} Chain: "C" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 545 Classifications: {'RNA': 25} Modifications used: {'rna2p_pur': 1, 'rna2p_pyr': 3, 'rna3p_pur': 16, 'rna3p_pyr': 5} Link IDs: {'rna2p': 3, 'rna3p': 21} Chain: "A" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' MG': 1, ' ZN': 4} Classifications: {'undetermined': 5} Link IDs: {None: 4} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 5559 SG CYS A 750 17.233 87.403 77.675 1.00 50.13 S ATOM 5572 SG CYS A 752 20.486 88.307 79.395 1.00 49.51 S ATOM 5594 SG CYS A 755 20.281 85.074 77.449 1.00 47.65 S ATOM 3484 SG CYS A 491 24.772 83.200 49.469 1.00 51.27 S ATOM 3566 SG CYS A 503 27.798 84.005 47.660 1.00 55.13 S ATOM 3588 SG CYS A 506 27.428 81.206 47.799 1.00 45.08 S ATOM 7485 SG CYS A1018 20.713 71.392 110.954 1.00 16.20 S ATOM 8652 SG CYS A1406 18.439 72.617 108.245 1.00 14.54 S ATOM 8703 SG CYS A1414 20.462 75.050 110.441 1.00 27.52 S ATOM 8720 SG CYS A1417 22.268 73.059 107.858 1.00 31.73 S ATOM 668 SG CYS A 88 30.731 71.787 18.806 1.00 53.90 S ATOM 939 SG CYS A 121 31.101 69.654 15.642 1.00 66.45 S ATOM 985 SG CYS A 127 33.362 69.126 18.711 1.00 55.44 S ATOM 1009 SG CYS A 130 29.754 68.099 18.835 1.00 56.81 S Time building chain proxies: 7.65, per 1000 atoms: 0.62 Number of scatterers: 12278 At special positions: 0 Unit cell: (72.6, 110, 157.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 4 29.99 S 33 16.00 P 66 15.00 Mg 1 11.99 O 2478 8.00 N 2147 7.00 C 7549 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.31 Conformation dependent library (CDL) restraints added in 1.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1801 " pdb="ZN ZN A1801 " - pdb=" ND1 HIS A 747 " pdb="ZN ZN A1801 " - pdb=" SG CYS A 752 " pdb="ZN ZN A1801 " - pdb=" SG CYS A 755 " pdb="ZN ZN A1801 " - pdb=" SG CYS A 750 " pdb=" ZN A1802 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 506 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 491 " pdb="ZN ZN A1802 " - pdb=" SG CYS A 503 " pdb=" ZN A1803 " pdb="ZN ZN A1803 " - pdb=" SG CYS A1018 " pdb="ZN ZN A1803 " - pdb=" SG CYS A1414 " pdb="ZN ZN A1803 " - pdb=" SG CYS A1417 " pdb="ZN ZN A1803 " - pdb=" SG CYS A1406 " pdb=" ZN A1805 " pdb="ZN ZN A1805 " - pdb=" SG CYS A 127 " pdb="ZN ZN A1805 " - pdb=" SG CYS A 88 " pdb="ZN ZN A1805 " - pdb=" SG CYS A 130 " pdb="ZN ZN A1805 " - pdb=" SG CYS A 121 " Number of angles added : 15 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2460 Finding SS restraints... Secondary structure from input PDB file: 48 helices and 21 sheets defined 35.4% alpha, 23.9% beta 22 base pairs and 26 stacking pairs defined. Time for finding SS restraints: 6.10 Creating SS restraints... Processing helix chain 'A' and resid 25 through 30 removed outlier: 4.122A pdb=" N LYS A 30 " --> pdb=" O TRP A 26 " (cutoff:3.500A) Processing helix chain 'A' and resid 32 through 38 Processing helix chain 'A' and resid 39 through 41 No H-bonds generated for 'chain 'A' and resid 39 through 41' Processing helix chain 'A' and resid 59 through 78 Processing helix chain 'A' and resid 127 through 134 Processing helix chain 'A' and resid 145 through 149 removed outlier: 3.555A pdb=" N ASP A 148 " --> pdb=" O ARG A 145 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N TYR A 149 " --> pdb=" O ASN A 146 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 145 through 149' Processing helix chain 'A' and resid 168 through 172 Processing helix chain 'A' and resid 198 through 203 Processing helix chain 'A' and resid 213 through 215 No H-bonds generated for 'chain 'A' and resid 213 through 215' Processing helix chain 'A' and resid 216 through 227 removed outlier: 3.746A pdb=" N ALA A 222 " --> pdb=" O LYS A 218 " (cutoff:3.500A) Processing helix chain 'A' and resid 269 through 287 Processing helix chain 'A' and resid 290 through 304 removed outlier: 3.992A pdb=" N ARG A 294 " --> pdb=" O LEU A 290 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE A 295 " --> pdb=" O GLU A 291 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ARG A 301 " --> pdb=" O ALA A 297 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ARG A 304 " --> pdb=" O ILE A 300 " (cutoff:3.500A) Processing helix chain 'A' and resid 308 through 313 Processing helix chain 'A' and resid 339 through 350 Processing helix chain 'A' and resid 354 through 374 Processing helix chain 'A' and resid 471 through 488 Processing helix chain 'A' and resid 503 through 511 removed outlier: 3.605A pdb=" N ARG A 511 " --> pdb=" O ILE A 507 " (cutoff:3.500A) Processing helix chain 'A' and resid 569 through 580 Processing helix chain 'A' and resid 594 through 598 Processing helix chain 'A' and resid 617 through 625 removed outlier: 3.514A pdb=" N TYR A 621 " --> pdb=" O LYS A 617 " (cutoff:3.500A) Processing helix chain 'A' and resid 626 through 628 No H-bonds generated for 'chain 'A' and resid 626 through 628' Processing helix chain 'A' and resid 630 through 637 Processing helix chain 'A' and resid 654 through 657 Processing helix chain 'A' and resid 658 through 665 Processing helix chain 'A' and resid 686 through 692 removed outlier: 3.545A pdb=" N THR A 692 " --> pdb=" O ILE A 688 " (cutoff:3.500A) Processing helix chain 'A' and resid 723 through 740 Processing helix chain 'A' and resid 741 through 744 Processing helix chain 'A' and resid 752 through 759 Processing helix chain 'A' and resid 831 through 847 Processing helix chain 'A' and resid 908 through 914 removed outlier: 3.652A pdb=" N LYS A 912 " --> pdb=" O HIS A 908 " (cutoff:3.500A) Processing helix chain 'A' and resid 999 through 1015 Processing helix chain 'A' and resid 1177 through 1201 Processing helix chain 'A' and resid 1201 through 1211 Processing helix chain 'A' and resid 1327 through 1340 Processing helix chain 'A' and resid 1346 through 1354 removed outlier: 4.373A pdb=" N ARG A1352 " --> pdb=" O GLU A1348 " (cutoff:3.500A) Processing helix chain 'A' and resid 1394 through 1399 Processing helix chain 'A' and resid 1400 through 1404 Processing helix chain 'A' and resid 1414 through 1421 Processing helix chain 'A' and resid 1463 through 1468 removed outlier: 3.799A pdb=" N SER A1467 " --> pdb=" O ARG A1463 " (cutoff:3.500A) Processing helix chain 'A' and resid 1486 through 1493 removed outlier: 3.529A pdb=" N ILE A1490 " --> pdb=" O GLY A1486 " (cutoff:3.500A) Processing helix chain 'A' and resid 1493 through 1501 Processing helix chain 'A' and resid 1528 through 1540 Processing helix chain 'A' and resid 1552 through 1556 Processing helix chain 'A' and resid 1583 through 1603 Processing helix chain 'A' and resid 1615 through 1618 removed outlier: 3.847A pdb=" N VAL A1618 " --> pdb=" O GLN A1615 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1615 through 1618' Processing helix chain 'A' and resid 1619 through 1629 Processing helix chain 'A' and resid 1662 through 1668 Processing helix chain 'A' and resid 1673 through 1683 Processing sheet with id=AA1, first strand: chain 'A' and resid 151 through 153 removed outlier: 6.671A pdb=" N SER A 56 " --> pdb=" O LEU A 158 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ALA A 53 " --> pdb=" O LYS A 47 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N ARG A 19 " --> pdb=" O ALA A 42 " (cutoff:3.500A) removed outlier: 7.721A pdb=" N TRP A 44 " --> pdb=" O ARG A 19 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N VAL A 21 " --> pdb=" O TRP A 44 " (cutoff:3.500A) removed outlier: 8.399A pdb=" N TRP A 46 " --> pdb=" O VAL A 21 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TRP A 195 " --> pdb=" O LEU A 20 " (cutoff:3.500A) removed outlier: 8.648A pdb=" N GLU A 22 " --> pdb=" O ARG A 193 " (cutoff:3.500A) removed outlier: 12.941A pdb=" N ARG A 193 " --> pdb=" O GLU A 22 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASP A 190 " --> pdb=" O ARG A 180 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 151 through 153 Processing sheet with id=AA3, first strand: chain 'A' and resid 81 through 82 Processing sheet with id=AA4, first strand: chain 'A' and resid 110 through 111 removed outlier: 6.349A pdb=" N THR A 110 " --> pdb=" O VAL A 405 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 333 through 334 Processing sheet with id=AA6, first strand: chain 'A' and resid 512 through 514 removed outlier: 4.976A pdb=" N ARG A 421 " --> pdb=" O ASP A 606 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N ASP A 606 " --> pdb=" O ARG A 421 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N LYS A 423 " --> pdb=" O LEU A 604 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N LEU A 604 " --> pdb=" O LYS A 423 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 512 through 514 removed outlier: 4.976A pdb=" N ARG A 421 " --> pdb=" O ASP A 606 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N ASP A 606 " --> pdb=" O ARG A 421 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N LYS A 423 " --> pdb=" O LEU A 604 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N LEU A 604 " --> pdb=" O LYS A 423 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 431 through 432 removed outlier: 4.282A pdb=" N ASN A 459 " --> pdb=" O VAL A 432 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 469 through 470 Processing sheet with id=AB1, first strand: chain 'A' and resid 526 through 534 removed outlier: 10.184A pdb=" N GLU A 526 " --> pdb=" O ASP A 547 " (cutoff:3.500A) removed outlier: 9.027A pdb=" N ASP A 547 " --> pdb=" O GLU A 526 " (cutoff:3.500A) removed outlier: 11.035A pdb=" N ARG A 528 " --> pdb=" O LEU A 545 " (cutoff:3.500A) removed outlier: 9.561A pdb=" N LEU A 545 " --> pdb=" O ARG A 528 " (cutoff:3.500A) removed outlier: 10.044A pdb=" N ARG A 530 " --> pdb=" O GLY A 543 " (cutoff:3.500A) removed outlier: 9.437A pdb=" N GLY A 543 " --> pdb=" O ARG A 530 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N ALA A 532 " --> pdb=" O GLU A 541 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N THR A 539 " --> pdb=" O ASN A 534 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 703 through 704 removed outlier: 5.487A pdb=" N PHE A 720 " --> pdb=" O LEU A 774 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 703 through 704 removed outlier: 5.487A pdb=" N PHE A 720 " --> pdb=" O LEU A 774 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 699 through 700 removed outlier: 7.197A pdb=" N ALA A 699 " --> pdb=" O TYR A 808 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA A 791 " --> pdb=" O LEU A 800 " (cutoff:3.500A) removed outlier: 10.028A pdb=" N LYS A 802 " --> pdb=" O HIS A 789 " (cutoff:3.500A) removed outlier: 10.476A pdb=" N HIS A 789 " --> pdb=" O LYS A 802 " (cutoff:3.500A) removed outlier: 10.413A pdb=" N LYS A 804 " --> pdb=" O ILE A 787 " (cutoff:3.500A) removed outlier: 11.633A pdb=" N ILE A 787 " --> pdb=" O LYS A 804 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 707 through 708 Processing sheet with id=AB6, first strand: chain 'A' and resid 920 through 921 Processing sheet with id=AB7, first strand: chain 'A' and resid 924 through 927 Processing sheet with id=AB8, first strand: chain 'A' and resid 991 through 992 removed outlier: 3.513A pdb=" N GLU A 995 " --> pdb=" O ILE A 992 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N LEU A 996 " --> pdb=" O TYR A1436 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TYR A1436 " --> pdb=" O LEU A 996 " (cutoff:3.500A) removed outlier: 7.232A pdb=" N ALA A1434 " --> pdb=" O ASP A1521 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N ASP A1521 " --> pdb=" O ALA A1434 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N TYR A1436 " --> pdb=" O SER A1519 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N SER A1519 " --> pdb=" O TYR A1436 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASN A1438 " --> pdb=" O VAL A1517 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VAL A1517 " --> pdb=" O THR A 960 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N THR A 960 " --> pdb=" O VAL A1517 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N SER A1519 " --> pdb=" O LEU A 958 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N LEU A 958 " --> pdb=" O SER A1519 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASP A1521 " --> pdb=" O CYS A 956 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N CYS A 956 " --> pdb=" O ASP A1521 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N ARG A1523 " --> pdb=" O ILE A 954 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N ILE A 954 " --> pdb=" O ARG A1523 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N GLU A1525 " --> pdb=" O GLY A 952 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N GLY A 952 " --> pdb=" O GLU A1525 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N SER A 951 " --> pdb=" O THR A1569 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N THR A1569 " --> pdb=" O SER A 951 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N LYS A 953 " --> pdb=" O LEU A1567 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N LEU A1567 " --> pdb=" O LYS A 953 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ASN A 955 " --> pdb=" O ASP A1565 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 1429 through 1431 removed outlier: 6.647A pdb=" N VAL A1517 " --> pdb=" O THR A 960 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N THR A 960 " --> pdb=" O VAL A1517 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N SER A1519 " --> pdb=" O LEU A 958 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N LEU A 958 " --> pdb=" O SER A1519 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ASP A1521 " --> pdb=" O CYS A 956 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N CYS A 956 " --> pdb=" O ASP A1521 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N ARG A1523 " --> pdb=" O ILE A 954 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N ILE A 954 " --> pdb=" O ARG A1523 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N GLU A1525 " --> pdb=" O GLY A 952 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N GLY A 952 " --> pdb=" O GLU A1525 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N SER A 951 " --> pdb=" O THR A1569 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N THR A1569 " --> pdb=" O SER A 951 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N LYS A 953 " --> pdb=" O LEU A1567 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N LEU A1567 " --> pdb=" O LYS A 953 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ASN A 955 " --> pdb=" O ASP A1565 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 967 through 968 removed outlier: 4.464A pdb=" N LYS A 988 " --> pdb=" O ASP A 968 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N LYS A 985 " --> pdb=" O THR A1508 " (cutoff:3.500A) removed outlier: 8.262A pdb=" N GLU A1510 " --> pdb=" O LYS A 985 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N TYR A 987 " --> pdb=" O GLU A1510 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 1029 through 1031 Processing sheet with id=AC3, first strand: chain 'A' and resid 1369 through 1371 removed outlier: 3.604A pdb=" N SER A1380 " --> pdb=" O HIS A1371 " (cutoff:3.500A) 430 hydrogen bonds defined for protein. 1200 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 57 hydrogen bonds 110 hydrogen bond angles 0 basepair planarities 22 basepair parallelities 26 stacking parallelities Total time for adding SS restraints: 6.44 Time building geometry restraints manager: 3.93 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 2168 1.33 - 1.45: 3601 1.45 - 1.57: 6741 1.57 - 1.69: 130 1.69 - 1.81: 45 Bond restraints: 12685 Sorted by residual: bond pdb=" C ARG A 719 " pdb=" O ARG A 719 " ideal model delta sigma weight residual 1.236 1.205 0.031 1.24e-02 6.50e+03 6.24e+00 bond pdb=" C PRO A 718 " pdb=" O PRO A 718 " ideal model delta sigma weight residual 1.233 1.204 0.029 1.19e-02 7.06e+03 6.06e+00 bond pdb=" C PRO A 716 " pdb=" O PRO A 716 " ideal model delta sigma weight residual 1.237 1.207 0.030 1.26e-02 6.30e+03 5.75e+00 bond pdb=" N PRO A 716 " pdb=" CA PRO A 716 " ideal model delta sigma weight residual 1.472 1.449 0.023 1.32e-02 5.74e+03 2.93e+00 bond pdb=" N GLU A 717 " pdb=" CA GLU A 717 " ideal model delta sigma weight residual 1.455 1.482 -0.027 1.60e-02 3.91e+03 2.87e+00 ... (remaining 12680 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.83: 17122 1.83 - 3.66: 250 3.66 - 5.48: 33 5.48 - 7.31: 6 7.31 - 9.14: 3 Bond angle restraints: 17414 Sorted by residual: angle pdb=" O4' G B 47 " pdb=" C1' G B 47 " pdb=" N9 G B 47 " ideal model delta sigma weight residual 108.20 115.99 -7.79 1.50e+00 4.44e-01 2.70e+01 angle pdb=" O4' A B 35 " pdb=" C1' A B 35 " pdb=" N9 A B 35 " ideal model delta sigma weight residual 108.20 115.66 -7.46 1.50e+00 4.44e-01 2.47e+01 angle pdb=" N PRO A 648 " pdb=" CD PRO A 648 " pdb=" CG PRO A 648 " ideal model delta sigma weight residual 103.20 96.82 6.38 1.50e+00 4.44e-01 1.81e+01 angle pdb=" CA PRO A 648 " pdb=" N PRO A 648 " pdb=" CD PRO A 648 " ideal model delta sigma weight residual 112.00 106.42 5.58 1.40e+00 5.10e-01 1.59e+01 angle pdb=" C GLU A 717 " pdb=" CA GLU A 717 " pdb=" CB GLU A 717 " ideal model delta sigma weight residual 109.85 113.47 -3.62 1.14e+00 7.69e-01 1.01e+01 ... (remaining 17409 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.94: 7115 32.94 - 65.89: 521 65.89 - 98.83: 53 98.83 - 131.77: 3 131.77 - 164.72: 1 Dihedral angle restraints: 7693 sinusoidal: 3854 harmonic: 3839 Sorted by residual: dihedral pdb=" O4' U C 14 " pdb=" C1' U C 14 " pdb=" N1 U C 14 " pdb=" C2 U C 14 " ideal model delta sinusoidal sigma weight residual 232.00 67.28 164.72 1 1.70e+01 3.46e-03 6.53e+01 dihedral pdb=" CA ASN A1689 " pdb=" C ASN A1689 " pdb=" N PRO A1690 " pdb=" CA PRO A1690 " ideal model delta harmonic sigma weight residual 180.00 155.93 24.07 0 5.00e+00 4.00e-02 2.32e+01 dihedral pdb=" CA PRO A1440 " pdb=" C PRO A1440 " pdb=" N GLU A1441 " pdb=" CA GLU A1441 " ideal model delta harmonic sigma weight residual -180.00 -161.25 -18.75 0 5.00e+00 4.00e-02 1.41e+01 ... (remaining 7690 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.079: 1759 0.079 - 0.158: 136 0.158 - 0.237: 3 0.237 - 0.316: 1 0.316 - 0.395: 2 Chirality restraints: 1901 Sorted by residual: chirality pdb=" C1' G B 47 " pdb=" O4' G B 47 " pdb=" C2' G B 47 " pdb=" N9 G B 47 " both_signs ideal model delta sigma weight residual False 2.44 2.04 0.39 2.00e-01 2.50e+01 3.89e+00 chirality pdb=" C1' A B 35 " pdb=" O4' A B 35 " pdb=" C2' A B 35 " pdb=" N9 A B 35 " both_signs ideal model delta sigma weight residual False 2.44 2.05 0.39 2.00e-01 2.50e+01 3.84e+00 chirality pdb=" CB ILE A1444 " pdb=" CA ILE A1444 " pdb=" CG1 ILE A1444 " pdb=" CG2 ILE A1444 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.24 2.00e-01 2.50e+01 1.46e+00 ... (remaining 1898 not shown) Planarity restraints: 2003 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' G B 47 " 0.051 2.00e-02 2.50e+03 2.29e-02 1.58e+01 pdb=" N9 G B 47 " -0.059 2.00e-02 2.50e+03 pdb=" C8 G B 47 " -0.004 2.00e-02 2.50e+03 pdb=" N7 G B 47 " 0.002 2.00e-02 2.50e+03 pdb=" C5 G B 47 " 0.001 2.00e-02 2.50e+03 pdb=" C6 G B 47 " 0.004 2.00e-02 2.50e+03 pdb=" O6 G B 47 " 0.013 2.00e-02 2.50e+03 pdb=" N1 G B 47 " 0.005 2.00e-02 2.50e+03 pdb=" C2 G B 47 " 0.001 2.00e-02 2.50e+03 pdb=" N2 G B 47 " -0.006 2.00e-02 2.50e+03 pdb=" N3 G B 47 " -0.005 2.00e-02 2.50e+03 pdb=" C4 G B 47 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' A B 35 " 0.045 2.00e-02 2.50e+03 2.13e-02 1.24e+01 pdb=" N9 A B 35 " -0.052 2.00e-02 2.50e+03 pdb=" C8 A B 35 " 0.001 2.00e-02 2.50e+03 pdb=" N7 A B 35 " 0.003 2.00e-02 2.50e+03 pdb=" C5 A B 35 " 0.002 2.00e-02 2.50e+03 pdb=" C6 A B 35 " 0.004 2.00e-02 2.50e+03 pdb=" N6 A B 35 " 0.009 2.00e-02 2.50e+03 pdb=" N1 A B 35 " 0.006 2.00e-02 2.50e+03 pdb=" C2 A B 35 " -0.003 2.00e-02 2.50e+03 pdb=" N3 A B 35 " -0.009 2.00e-02 2.50e+03 pdb=" C4 A B 35 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C B 45 " 0.035 2.00e-02 2.50e+03 1.80e-02 7.32e+00 pdb=" N1 C B 45 " -0.038 2.00e-02 2.50e+03 pdb=" C2 C B 45 " 0.002 2.00e-02 2.50e+03 pdb=" O2 C B 45 " -0.006 2.00e-02 2.50e+03 pdb=" N3 C B 45 " 0.001 2.00e-02 2.50e+03 pdb=" C4 C B 45 " 0.003 2.00e-02 2.50e+03 pdb=" N4 C B 45 " 0.012 2.00e-02 2.50e+03 pdb=" C5 C B 45 " -0.002 2.00e-02 2.50e+03 pdb=" C6 C B 45 " -0.006 2.00e-02 2.50e+03 ... (remaining 2000 not shown) Histogram of nonbonded interaction distances: 1.89 - 2.49: 127 2.49 - 3.09: 8549 3.09 - 3.69: 20912 3.69 - 4.30: 31507 4.30 - 4.90: 50559 Nonbonded interactions: 111654 Sorted by model distance: nonbonded pdb=" OD1 ASP A 137 " pdb="MG MG A1804 " model vdw 1.887 2.170 nonbonded pdb=" OP2 U B 26 " pdb="MG MG A1804 " model vdw 1.893 2.170 nonbonded pdb=" O GLY A 134 " pdb="MG MG A1804 " model vdw 2.000 2.170 nonbonded pdb=" O2 C B 38 " pdb=" N2 G C 16 " model vdw 2.093 2.496 nonbonded pdb=" O LYS A 189 " pdb=" O2' U C 19 " model vdw 2.099 3.040 ... (remaining 111649 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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: 1.580 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: 0.500 Check model and map are aligned: 0.090 Set scattering table: 0.110 Process input model: 40.120 Find NCS groups from input model: 0.190 Set up NCS constraints: 0.080 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:12.310 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 54.990 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7819 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 0.059 12700 Z= 0.143 Angle : 0.569 9.140 17429 Z= 0.303 Chirality : 0.042 0.395 1901 Planarity : 0.004 0.104 2003 Dihedral : 20.346 164.716 5233 Min Nonbonded Distance : 1.887 Molprobity Statistics. All-atom Clashscore : 16.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.82 % Favored : 98.18 % Rotamer: Outliers : 4.59 % Allowed : 26.70 % Favored : 68.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.23), residues: 1317 helix: 1.63 (0.27), residues: 400 sheet: -0.53 (0.36), residues: 182 loop : 0.27 (0.23), residues: 735 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP A 82 HIS 0.012 0.001 HIS A 215 PHE 0.014 0.001 PHE A 546 TYR 0.017 0.001 TYR A 903 ARG 0.009 0.001 ARG A 846 Details of bonding type rmsd hydrogen bonds : bond 0.15551 ( 453) hydrogen bonds : angle 6.97578 ( 1310) metal coordination : bond 0.00534 ( 15) metal coordination : angle 2.21271 ( 15) covalent geometry : bond 0.00307 (12685) covalent geometry : angle 0.56564 (17414) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 137 time to evaluate : 1.223 Fit side-chains REVERT: A 624 GLU cc_start: 0.7102 (OUTLIER) cc_final: 0.6712 (tp30) REVERT: A 1619 ILE cc_start: 0.7438 (OUTLIER) cc_final: 0.7121 (mp) outliers start: 54 outliers final: 46 residues processed: 188 average time/residue: 1.0157 time to fit residues: 211.9853 Evaluate side-chains 179 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 131 time to evaluate : 1.256 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 13 THR Chi-restraints excluded: chain A residue 34 SER Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 61 THR Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 214 GLU Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 318 ASP Chi-restraints excluded: chain A residue 322 GLU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 438 SER Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 547 ASP Chi-restraints excluded: chain A residue 597 THR Chi-restraints excluded: chain A residue 624 GLU Chi-restraints excluded: chain A residue 719 ARG Chi-restraints excluded: chain A residue 733 THR Chi-restraints excluded: chain A residue 821 LYS Chi-restraints excluded: chain A residue 830 PHE Chi-restraints excluded: chain A residue 842 LEU Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 869 ASP Chi-restraints excluded: chain A residue 910 SER Chi-restraints excluded: chain A residue 929 SER Chi-restraints excluded: chain A residue 951 SER Chi-restraints excluded: chain A residue 956 CYS Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1184 LEU Chi-restraints excluded: chain A residue 1340 SER Chi-restraints excluded: chain A residue 1344 ILE Chi-restraints excluded: chain A residue 1355 THR Chi-restraints excluded: chain A residue 1381 LEU Chi-restraints excluded: chain A residue 1386 ILE Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1429 VAL Chi-restraints excluded: chain A residue 1453 SER Chi-restraints excluded: chain A residue 1454 LEU Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1507 VAL Chi-restraints excluded: chain A residue 1619 ILE Chi-restraints excluded: chain A residue 1649 ASN Chi-restraints excluded: chain A residue 1662 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 118 optimal weight: 0.9980 chunk 106 optimal weight: 2.9990 chunk 58 optimal weight: 0.6980 chunk 36 optimal weight: 0.8980 chunk 71 optimal weight: 0.2980 chunk 56 optimal weight: 0.7980 chunk 109 optimal weight: 0.7980 chunk 42 optimal weight: 3.9990 chunk 66 optimal weight: 2.9990 chunk 81 optimal weight: 0.6980 chunk 127 optimal weight: 0.8980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 GLN ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 434 GLN ** A1010 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1188 ASN A1502 GLN A1635 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3918 r_free = 0.3918 target = 0.153805 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3461 r_free = 0.3461 target = 0.113639 restraints weight = 15186.324| |-----------------------------------------------------------------------------| r_work (start): 0.3420 rms_B_bonded: 1.87 r_work: 0.3298 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3160 rms_B_bonded: 4.15 restraints_weight: 0.2500 r_work (final): 0.3160 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7646 moved from start: 0.0967 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 12700 Z= 0.147 Angle : 0.560 8.166 17429 Z= 0.293 Chirality : 0.043 0.449 1901 Planarity : 0.004 0.046 2003 Dihedral : 18.719 161.219 2563 Min Nonbonded Distance : 1.905 Molprobity Statistics. All-atom Clashscore : 11.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.75 % Favored : 98.25 % Rotamer: Outliers : 4.59 % Allowed : 23.13 % Favored : 72.28 % 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: 0.85 (0.23), residues: 1317 helix: 1.88 (0.26), residues: 400 sheet: -0.69 (0.34), residues: 207 loop : 0.30 (0.23), residues: 710 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 82 HIS 0.007 0.001 HIS A 215 PHE 0.012 0.001 PHE A 805 TYR 0.016 0.001 TYR A 903 ARG 0.007 0.001 ARG A 846 Details of bonding type rmsd hydrogen bonds : bond 0.04636 ( 453) hydrogen bonds : angle 5.07623 ( 1310) metal coordination : bond 0.00568 ( 15) metal coordination : angle 2.07175 ( 15) covalent geometry : bond 0.00326 (12685) covalent geometry : angle 0.55672 (17414) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 209 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 155 time to evaluate : 1.240 Fit side-chains revert: symmetry clash REVERT: A 55 LYS cc_start: 0.8210 (mtpt) cc_final: 0.7805 (mtpt) REVERT: A 215 HIS cc_start: 0.8065 (t70) cc_final: 0.7798 (t70) REVERT: A 238 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6676 (mm-30) REVERT: A 390 TYR cc_start: 0.7318 (m-80) cc_final: 0.6871 (m-80) REVERT: A 662 LYS cc_start: 0.7303 (mtmm) cc_final: 0.6837 (mtmt) REVERT: A 833 ASP cc_start: 0.7654 (t0) cc_final: 0.7454 (t0) REVERT: A 928 ASP cc_start: 0.7754 (p0) cc_final: 0.7414 (t0) outliers start: 54 outliers final: 20 residues processed: 199 average time/residue: 1.1681 time to fit residues: 255.5054 Evaluate side-chains 155 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 135 time to evaluate : 1.354 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 168 ARG Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 821 LYS Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 869 ASP Chi-restraints excluded: chain A residue 910 SER Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1368 VAL Chi-restraints excluded: chain A residue 1381 LEU Chi-restraints excluded: chain A residue 1410 SER Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1507 VAL Chi-restraints excluded: chain A residue 1656 ILE Chi-restraints excluded: chain A residue 1662 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 113 optimal weight: 0.4980 chunk 74 optimal weight: 2.9990 chunk 90 optimal weight: 0.9990 chunk 76 optimal weight: 0.6980 chunk 65 optimal weight: 1.9990 chunk 18 optimal weight: 6.9990 chunk 115 optimal weight: 2.9990 chunk 15 optimal weight: 5.9990 chunk 57 optimal weight: 4.9990 chunk 14 optimal weight: 0.6980 chunk 109 optimal weight: 2.9990 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 986 ASN ** A1010 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1188 ASN A1502 GLN A1584 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3905 r_free = 0.3905 target = 0.152507 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3492 r_free = 0.3492 target = 0.114195 restraints weight = 15388.385| |-----------------------------------------------------------------------------| r_work (start): 0.3444 rms_B_bonded: 1.80 r_work: 0.3267 rms_B_bonded: 2.84 restraints_weight: 0.5000 r_work: 0.3125 rms_B_bonded: 4.67 restraints_weight: 0.2500 r_work (final): 0.3125 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7562 moved from start: 0.1193 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 12700 Z= 0.168 Angle : 0.546 8.182 17429 Z= 0.287 Chirality : 0.043 0.447 1901 Planarity : 0.004 0.047 2003 Dihedral : 18.421 160.613 2504 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 12.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 4.68 % Allowed : 23.81 % Favored : 71.51 % 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: 0.82 (0.23), residues: 1317 helix: 1.91 (0.26), residues: 400 sheet: -0.76 (0.34), residues: 213 loop : 0.28 (0.23), residues: 704 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 82 HIS 0.005 0.001 HIS A 727 PHE 0.013 0.001 PHE A 805 TYR 0.015 0.001 TYR A 903 ARG 0.007 0.000 ARG A 846 Details of bonding type rmsd hydrogen bonds : bond 0.04533 ( 453) hydrogen bonds : angle 4.89755 ( 1310) metal coordination : bond 0.00715 ( 15) metal coordination : angle 1.76950 ( 15) covalent geometry : bond 0.00379 (12685) covalent geometry : angle 0.54363 (17414) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 203 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 148 time to evaluate : 1.213 Fit side-chains revert: symmetry clash REVERT: A 55 LYS cc_start: 0.8004 (mtpt) cc_final: 0.7714 (mtpt) REVERT: A 179 ASN cc_start: 0.8053 (t0) cc_final: 0.7705 (t0) REVERT: A 183 PHE cc_start: 0.7735 (t80) cc_final: 0.7307 (t80) REVERT: A 208 ARG cc_start: 0.7360 (mtm-85) cc_final: 0.7049 (mtm-85) REVERT: A 215 HIS cc_start: 0.8051 (t70) cc_final: 0.7734 (t70) REVERT: A 238 GLU cc_start: 0.6992 (mm-30) cc_final: 0.6602 (mm-30) REVERT: A 390 TYR cc_start: 0.7254 (m-80) cc_final: 0.6936 (m-80) REVERT: A 623 LYS cc_start: 0.7682 (ttpp) cc_final: 0.7246 (ttpt) REVERT: A 628 ARG cc_start: 0.6374 (OUTLIER) cc_final: 0.4296 (mtp180) REVERT: A 662 LYS cc_start: 0.7229 (mtmm) cc_final: 0.6782 (mtmt) REVERT: A 717 GLU cc_start: 0.7697 (pm20) cc_final: 0.7329 (pm20) REVERT: A 719 ARG cc_start: 0.8255 (OUTLIER) cc_final: 0.7846 (mtt90) REVERT: A 833 ASP cc_start: 0.7631 (t0) cc_final: 0.7406 (t0) REVERT: A 925 TYR cc_start: 0.9205 (m-80) cc_final: 0.9002 (m-80) REVERT: A 928 ASP cc_start: 0.7733 (p0) cc_final: 0.7530 (t0) REVERT: A 1495 LEU cc_start: 0.7815 (mm) cc_final: 0.7614 (mp) REVERT: A 1635 ASN cc_start: 0.5881 (OUTLIER) cc_final: 0.5677 (m-40) outliers start: 55 outliers final: 23 residues processed: 189 average time/residue: 1.2324 time to fit residues: 254.2194 Evaluate side-chains 161 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 135 time to evaluate : 1.321 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 168 ARG Chi-restraints excluded: chain A residue 174 SER Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 628 ARG Chi-restraints excluded: chain A residue 719 ARG Chi-restraints excluded: chain A residue 821 LYS Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 869 ASP Chi-restraints excluded: chain A residue 910 SER Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain A residue 1368 VAL Chi-restraints excluded: chain A residue 1423 THR Chi-restraints excluded: chain A residue 1454 LEU Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1593 LYS Chi-restraints excluded: chain A residue 1635 ASN Chi-restraints excluded: chain A residue 1656 ILE Chi-restraints excluded: chain A residue 1662 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 137 optimal weight: 4.9990 chunk 108 optimal weight: 0.2980 chunk 96 optimal weight: 8.9990 chunk 26 optimal weight: 3.9990 chunk 46 optimal weight: 0.0060 chunk 113 optimal weight: 0.9980 chunk 107 optimal weight: 0.6980 chunk 139 optimal weight: 3.9990 chunk 18 optimal weight: 3.9990 chunk 93 optimal weight: 0.7980 chunk 79 optimal weight: 0.8980 overall best weight: 0.5396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 GLN A 348 GLN ** A 615 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 986 ASN ** A1010 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1188 ASN A1485 ASN A1502 GLN A1584 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3926 r_free = 0.3926 target = 0.154253 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3473 r_free = 0.3473 target = 0.114216 restraints weight = 15232.609| |-----------------------------------------------------------------------------| r_work (start): 0.3446 rms_B_bonded: 1.87 r_work: 0.3324 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3187 rms_B_bonded: 4.19 restraints_weight: 0.2500 r_work (final): 0.3187 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7643 moved from start: 0.1403 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 12700 Z= 0.128 Angle : 0.529 8.352 17429 Z= 0.278 Chirality : 0.042 0.463 1901 Planarity : 0.004 0.047 2003 Dihedral : 18.386 162.520 2500 Min Nonbonded Distance : 1.898 Molprobity Statistics. All-atom Clashscore : 11.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 4.42 % Allowed : 24.32 % Favored : 71.26 % 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: 0.91 (0.23), residues: 1317 helix: 1.96 (0.26), residues: 407 sheet: -0.61 (0.34), residues: 219 loop : 0.31 (0.24), residues: 691 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 82 HIS 0.005 0.001 HIS A 727 PHE 0.012 0.001 PHE A 805 TYR 0.013 0.001 TYR A 903 ARG 0.006 0.000 ARG A 846 Details of bonding type rmsd hydrogen bonds : bond 0.04258 ( 453) hydrogen bonds : angle 4.70809 ( 1310) metal coordination : bond 0.00514 ( 15) metal coordination : angle 1.70962 ( 15) covalent geometry : bond 0.00285 (12685) covalent geometry : angle 0.52682 (17414) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 143 time to evaluate : 1.304 Fit side-chains revert: symmetry clash REVERT: A 55 LYS cc_start: 0.8146 (mtpt) cc_final: 0.7867 (mtpt) REVERT: A 179 ASN cc_start: 0.7924 (t0) cc_final: 0.7698 (t0) REVERT: A 215 HIS cc_start: 0.8038 (t70) cc_final: 0.7766 (t70) REVERT: A 238 GLU cc_start: 0.7015 (mm-30) cc_final: 0.6521 (mm-30) REVERT: A 272 GLU cc_start: 0.7576 (mm-30) cc_final: 0.7093 (tm-30) REVERT: A 390 TYR cc_start: 0.7303 (m-80) cc_final: 0.6912 (m-80) REVERT: A 623 LYS cc_start: 0.7671 (ttpp) cc_final: 0.7372 (ttpt) REVERT: A 628 ARG cc_start: 0.6456 (OUTLIER) cc_final: 0.4326 (mtp180) REVERT: A 686 ASP cc_start: 0.6899 (t0) cc_final: 0.6332 (t0) REVERT: A 717 GLU cc_start: 0.7851 (pm20) cc_final: 0.7466 (pm20) REVERT: A 719 ARG cc_start: 0.8260 (OUTLIER) cc_final: 0.7918 (mtt90) REVERT: A 833 ASP cc_start: 0.7586 (t0) cc_final: 0.7353 (t0) REVERT: A 918 LYS cc_start: 0.8691 (OUTLIER) cc_final: 0.8430 (mttm) outliers start: 52 outliers final: 25 residues processed: 181 average time/residue: 1.1767 time to fit residues: 233.3046 Evaluate side-chains 163 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 135 time to evaluate : 1.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 168 ARG Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 628 ARG Chi-restraints excluded: chain A residue 719 ARG Chi-restraints excluded: chain A residue 813 SER Chi-restraints excluded: chain A residue 821 LYS Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 869 ASP Chi-restraints excluded: chain A residue 918 LYS Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1215 ILE Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain A residue 1368 VAL Chi-restraints excluded: chain A residue 1386 ILE Chi-restraints excluded: chain A residue 1410 SER Chi-restraints excluded: chain A residue 1429 VAL Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1593 LYS Chi-restraints excluded: chain A residue 1656 ILE Chi-restraints excluded: chain A residue 1662 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 111 optimal weight: 1.9990 chunk 5 optimal weight: 0.8980 chunk 100 optimal weight: 10.0000 chunk 30 optimal weight: 4.9990 chunk 36 optimal weight: 2.9990 chunk 139 optimal weight: 3.9990 chunk 19 optimal weight: 2.9990 chunk 80 optimal weight: 4.9990 chunk 53 optimal weight: 0.9990 chunk 60 optimal weight: 0.0170 chunk 23 optimal weight: 6.9990 overall best weight: 1.3824 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 615 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 986 ASN ** A1010 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1188 ASN A1584 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3891 r_free = 0.3891 target = 0.151478 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3423 r_free = 0.3423 target = 0.110707 restraints weight = 15206.390| |-----------------------------------------------------------------------------| r_work (start): 0.3372 rms_B_bonded: 1.88 r_work: 0.3243 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.3106 rms_B_bonded: 4.19 restraints_weight: 0.2500 r_work (final): 0.3106 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7736 moved from start: 0.1443 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 12700 Z= 0.208 Angle : 0.566 8.013 17429 Z= 0.295 Chirality : 0.044 0.439 1901 Planarity : 0.004 0.047 2003 Dihedral : 18.343 159.466 2498 Min Nonbonded Distance : 1.901 Molprobity Statistics. All-atom Clashscore : 12.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 4.51 % Allowed : 23.98 % Favored : 71.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.23), residues: 1317 helix: 1.94 (0.26), residues: 401 sheet: -0.75 (0.34), residues: 213 loop : 0.23 (0.23), residues: 703 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 82 HIS 0.005 0.001 HIS A 727 PHE 0.014 0.002 PHE A 805 TYR 0.016 0.002 TYR A 903 ARG 0.009 0.001 ARG A1446 Details of bonding type rmsd hydrogen bonds : bond 0.04489 ( 453) hydrogen bonds : angle 4.80562 ( 1310) metal coordination : bond 0.00811 ( 15) metal coordination : angle 1.63503 ( 15) covalent geometry : bond 0.00476 (12685) covalent geometry : angle 0.56375 (17414) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 138 time to evaluate : 1.207 Fit side-chains REVERT: A 25 ASP cc_start: 0.7388 (t0) cc_final: 0.7091 (t0) REVERT: A 55 LYS cc_start: 0.8150 (mtpt) cc_final: 0.7887 (mtpt) REVERT: A 179 ASN cc_start: 0.8079 (t0) cc_final: 0.7852 (t0) REVERT: A 215 HIS cc_start: 0.8058 (t70) cc_final: 0.7791 (t70) REVERT: A 238 GLU cc_start: 0.7053 (mm-30) cc_final: 0.6578 (mm-30) REVERT: A 272 GLU cc_start: 0.7458 (mm-30) cc_final: 0.6978 (tm-30) REVERT: A 390 TYR cc_start: 0.7335 (m-80) cc_final: 0.6953 (m-80) REVERT: A 607 ILE cc_start: 0.7921 (OUTLIER) cc_final: 0.7676 (tt) REVERT: A 618 ILE cc_start: 0.7677 (tp) cc_final: 0.7288 (mt) REVERT: A 623 LYS cc_start: 0.7748 (ttpp) cc_final: 0.7537 (ttpt) REVERT: A 625 ARG cc_start: 0.6925 (mmt-90) cc_final: 0.6723 (mpt180) REVERT: A 628 ARG cc_start: 0.6592 (OUTLIER) cc_final: 0.4448 (mtp180) REVERT: A 819 LYS cc_start: 0.8374 (OUTLIER) cc_final: 0.8134 (mptp) REVERT: A 833 ASP cc_start: 0.7721 (t0) cc_final: 0.7465 (t0) REVERT: A 1474 GLU cc_start: 0.7546 (pm20) cc_final: 0.7341 (pm20) outliers start: 53 outliers final: 29 residues processed: 178 average time/residue: 1.1857 time to fit residues: 230.1305 Evaluate side-chains 164 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 132 time to evaluate : 1.214 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 168 ARG Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 174 SER Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 607 ILE Chi-restraints excluded: chain A residue 628 ARG Chi-restraints excluded: chain A residue 819 LYS Chi-restraints excluded: chain A residue 821 LYS Chi-restraints excluded: chain A residue 858 VAL Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 869 ASP Chi-restraints excluded: chain A residue 910 SER Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain A residue 1368 VAL Chi-restraints excluded: chain A residue 1386 ILE Chi-restraints excluded: chain A residue 1410 SER Chi-restraints excluded: chain A residue 1429 VAL Chi-restraints excluded: chain A residue 1454 LEU Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1502 GLN Chi-restraints excluded: chain A residue 1593 LYS Chi-restraints excluded: chain A residue 1656 ILE Chi-restraints excluded: chain A residue 1662 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 4 optimal weight: 4.9990 chunk 67 optimal weight: 0.7980 chunk 89 optimal weight: 1.9990 chunk 1 optimal weight: 0.9990 chunk 136 optimal weight: 2.9990 chunk 33 optimal weight: 4.9990 chunk 51 optimal weight: 1.9990 chunk 47 optimal weight: 0.7980 chunk 39 optimal weight: 1.9990 chunk 55 optimal weight: 0.9980 chunk 75 optimal weight: 0.0010 overall best weight: 0.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 434 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 615 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 986 ASN ** A1010 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1188 ASN A1584 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3918 r_free = 0.3918 target = 0.153626 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3460 r_free = 0.3460 target = 0.113409 restraints weight = 15376.241| |-----------------------------------------------------------------------------| r_work (start): 0.3424 rms_B_bonded: 1.88 r_work: 0.3303 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.3166 rms_B_bonded: 4.15 restraints_weight: 0.2500 r_work (final): 0.3166 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7555 moved from start: 0.1563 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 12700 Z= 0.141 Angle : 0.536 8.308 17429 Z= 0.280 Chirality : 0.042 0.462 1901 Planarity : 0.004 0.047 2003 Dihedral : 18.333 160.503 2498 Min Nonbonded Distance : 1.895 Molprobity Statistics. All-atom Clashscore : 12.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 3.83 % Allowed : 24.23 % Favored : 71.94 % 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: 0.90 (0.23), residues: 1317 helix: 2.00 (0.26), residues: 407 sheet: -0.67 (0.34), residues: 219 loop : 0.28 (0.23), residues: 691 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 82 HIS 0.005 0.001 HIS A 727 PHE 0.014 0.001 PHE A 805 TYR 0.014 0.001 TYR A 903 ARG 0.008 0.000 ARG A 846 Details of bonding type rmsd hydrogen bonds : bond 0.04238 ( 453) hydrogen bonds : angle 4.66048 ( 1310) metal coordination : bond 0.00616 ( 15) metal coordination : angle 1.76812 ( 15) covalent geometry : bond 0.00317 (12685) covalent geometry : angle 0.53342 (17414) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 139 time to evaluate : 1.720 Fit side-chains revert: symmetry clash REVERT: A 25 ASP cc_start: 0.7486 (t0) cc_final: 0.7163 (t0) REVERT: A 55 LYS cc_start: 0.8057 (mtpt) cc_final: 0.7838 (mtpt) REVERT: A 179 ASN cc_start: 0.7825 (t0) cc_final: 0.7569 (t0) REVERT: A 208 ARG cc_start: 0.7436 (mtm-85) cc_final: 0.7102 (mtm-85) REVERT: A 215 HIS cc_start: 0.8017 (t70) cc_final: 0.7718 (t70) REVERT: A 236 ARG cc_start: 0.7739 (ptp-110) cc_final: 0.7496 (ptp-110) REVERT: A 238 GLU cc_start: 0.7010 (mm-30) cc_final: 0.6573 (mm-30) REVERT: A 390 TYR cc_start: 0.7231 (m-80) cc_final: 0.6826 (m-80) REVERT: A 465 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7651 (mt-10) REVERT: A 607 ILE cc_start: 0.7849 (OUTLIER) cc_final: 0.7622 (tt) REVERT: A 618 ILE cc_start: 0.7576 (tp) cc_final: 0.7215 (mt) REVERT: A 625 ARG cc_start: 0.6839 (mmt-90) cc_final: 0.6603 (mpt180) REVERT: A 628 ARG cc_start: 0.6341 (OUTLIER) cc_final: 0.4134 (mtp180) REVERT: A 662 LYS cc_start: 0.7265 (mtmm) cc_final: 0.6802 (mtmt) REVERT: A 686 ASP cc_start: 0.6824 (t0) cc_final: 0.6371 (t0) REVERT: A 749 ASP cc_start: 0.6850 (m-30) cc_final: 0.6614 (m-30) REVERT: A 833 ASP cc_start: 0.7627 (t0) cc_final: 0.7365 (t0) REVERT: A 918 LYS cc_start: 0.8654 (OUTLIER) cc_final: 0.8372 (mttm) REVERT: A 1474 GLU cc_start: 0.7416 (pm20) cc_final: 0.7191 (pm20) outliers start: 45 outliers final: 27 residues processed: 172 average time/residue: 1.2337 time to fit residues: 234.1090 Evaluate side-chains 166 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 135 time to evaluate : 1.265 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 168 ARG Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 607 ILE Chi-restraints excluded: chain A residue 628 ARG Chi-restraints excluded: chain A residue 813 SER Chi-restraints excluded: chain A residue 821 LYS Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 910 SER Chi-restraints excluded: chain A residue 918 LYS Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1215 ILE Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain A residue 1368 VAL Chi-restraints excluded: chain A residue 1386 ILE Chi-restraints excluded: chain A residue 1410 SER Chi-restraints excluded: chain A residue 1429 VAL Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1502 GLN Chi-restraints excluded: chain A residue 1593 LYS Chi-restraints excluded: chain A residue 1656 ILE Chi-restraints excluded: chain A residue 1662 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 93 optimal weight: 2.9990 chunk 92 optimal weight: 1.9990 chunk 90 optimal weight: 0.6980 chunk 82 optimal weight: 5.9990 chunk 36 optimal weight: 6.9990 chunk 67 optimal weight: 0.7980 chunk 129 optimal weight: 0.7980 chunk 126 optimal weight: 7.9990 chunk 2 optimal weight: 8.9990 chunk 117 optimal weight: 0.7980 chunk 42 optimal weight: 3.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 434 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 615 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 986 ASN ** A1010 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1188 ASN A1502 GLN A1584 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3906 r_free = 0.3906 target = 0.152604 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3443 r_free = 0.3443 target = 0.112122 restraints weight = 15192.330| |-----------------------------------------------------------------------------| r_work (start): 0.3401 rms_B_bonded: 1.88 r_work: 0.3277 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3139 rms_B_bonded: 4.16 restraints_weight: 0.2500 r_work (final): 0.3139 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7658 moved from start: 0.1576 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 12700 Z= 0.170 Angle : 0.547 8.116 17429 Z= 0.285 Chirality : 0.043 0.447 1901 Planarity : 0.004 0.048 2003 Dihedral : 18.301 159.590 2496 Min Nonbonded Distance : 1.905 Molprobity Statistics. All-atom Clashscore : 12.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 4.68 % Allowed : 23.55 % Favored : 71.77 % 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: 0.89 (0.23), residues: 1317 helix: 2.06 (0.26), residues: 401 sheet: -0.71 (0.34), residues: 219 loop : 0.27 (0.23), residues: 697 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 82 HIS 0.005 0.001 HIS A 727 PHE 0.014 0.001 PHE A 805 TYR 0.014 0.001 TYR A 903 ARG 0.008 0.001 ARG A1588 Details of bonding type rmsd hydrogen bonds : bond 0.04314 ( 453) hydrogen bonds : angle 4.68106 ( 1310) metal coordination : bond 0.00661 ( 15) metal coordination : angle 1.63496 ( 15) covalent geometry : bond 0.00386 (12685) covalent geometry : angle 0.54528 (17414) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 140 time to evaluate : 1.343 Fit side-chains revert: symmetry clash REVERT: A 25 ASP cc_start: 0.7610 (t0) cc_final: 0.7294 (t0) REVERT: A 55 LYS cc_start: 0.8143 (mtpt) cc_final: 0.7884 (mtpt) REVERT: A 179 ASN cc_start: 0.7919 (t0) cc_final: 0.7691 (t0) REVERT: A 194 THR cc_start: 0.8439 (p) cc_final: 0.8047 (t) REVERT: A 208 ARG cc_start: 0.7527 (mtm-85) cc_final: 0.7196 (mtm-85) REVERT: A 215 HIS cc_start: 0.8037 (t70) cc_final: 0.7765 (t70) REVERT: A 236 ARG cc_start: 0.7832 (ptp-110) cc_final: 0.7629 (ptp-110) REVERT: A 238 GLU cc_start: 0.7073 (mm-30) cc_final: 0.6613 (mm-30) REVERT: A 390 TYR cc_start: 0.7304 (m-80) cc_final: 0.6907 (m-80) REVERT: A 465 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7670 (mt-10) REVERT: A 607 ILE cc_start: 0.7860 (OUTLIER) cc_final: 0.7625 (tt) REVERT: A 618 ILE cc_start: 0.7627 (tp) cc_final: 0.7259 (mt) REVERT: A 625 ARG cc_start: 0.6875 (mmt-90) cc_final: 0.6637 (mpt180) REVERT: A 628 ARG cc_start: 0.6469 (OUTLIER) cc_final: 0.4266 (mtp180) REVERT: A 662 LYS cc_start: 0.7387 (mtmm) cc_final: 0.6880 (mtmt) REVERT: A 719 ARG cc_start: 0.8253 (OUTLIER) cc_final: 0.7873 (mtt90) REVERT: A 749 ASP cc_start: 0.6854 (m-30) cc_final: 0.6612 (m-30) REVERT: A 819 LYS cc_start: 0.8267 (OUTLIER) cc_final: 0.8040 (mptp) REVERT: A 833 ASP cc_start: 0.7684 (t0) cc_final: 0.7416 (t0) REVERT: A 1474 GLU cc_start: 0.7502 (pm20) cc_final: 0.7264 (pm20) outliers start: 55 outliers final: 28 residues processed: 184 average time/residue: 1.2900 time to fit residues: 261.0742 Evaluate side-chains 169 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 136 time to evaluate : 1.368 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 GLU Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 168 ARG Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 310 VAL Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 414 LYS Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 607 ILE Chi-restraints excluded: chain A residue 628 ARG Chi-restraints excluded: chain A residue 719 ARG Chi-restraints excluded: chain A residue 813 SER Chi-restraints excluded: chain A residue 819 LYS Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 910 SER Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain A residue 1368 VAL Chi-restraints excluded: chain A residue 1386 ILE Chi-restraints excluded: chain A residue 1410 SER Chi-restraints excluded: chain A residue 1429 VAL Chi-restraints excluded: chain A residue 1454 LEU Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1593 LYS Chi-restraints excluded: chain A residue 1656 ILE Chi-restraints excluded: chain A residue 1662 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 106 optimal weight: 0.0980 chunk 108 optimal weight: 0.5980 chunk 97 optimal weight: 10.0000 chunk 47 optimal weight: 0.5980 chunk 31 optimal weight: 5.9990 chunk 84 optimal weight: 2.9990 chunk 78 optimal weight: 0.8980 chunk 75 optimal weight: 1.9990 chunk 107 optimal weight: 0.8980 chunk 77 optimal weight: 1.9990 chunk 104 optimal weight: 3.9990 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 434 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 615 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 986 ASN ** A1010 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1188 ASN A1584 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3928 r_free = 0.3928 target = 0.154417 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.114189 restraints weight = 15269.309| |-----------------------------------------------------------------------------| r_work (start): 0.3439 rms_B_bonded: 1.88 r_work: 0.3317 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3181 rms_B_bonded: 4.16 restraints_weight: 0.2500 r_work (final): 0.3181 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7544 moved from start: 0.1717 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 12700 Z= 0.132 Angle : 0.531 8.385 17429 Z= 0.277 Chirality : 0.042 0.467 1901 Planarity : 0.004 0.048 2003 Dihedral : 18.254 161.321 2492 Min Nonbonded Distance : 1.897 Molprobity Statistics. All-atom Clashscore : 12.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 3.49 % Allowed : 24.91 % Favored : 71.60 % 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: 0.97 (0.23), residues: 1317 helix: 2.07 (0.26), residues: 408 sheet: -0.60 (0.34), residues: 217 loop : 0.30 (0.23), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 82 HIS 0.005 0.001 HIS A 727 PHE 0.013 0.001 PHE A 805 TYR 0.018 0.001 TYR A 903 ARG 0.007 0.000 ARG A1446 Details of bonding type rmsd hydrogen bonds : bond 0.04140 ( 453) hydrogen bonds : angle 4.57705 ( 1310) metal coordination : bond 0.00534 ( 15) metal coordination : angle 1.81460 ( 15) covalent geometry : bond 0.00295 (12685) covalent geometry : angle 0.52894 (17414) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 139 time to evaluate : 1.302 Fit side-chains revert: symmetry clash REVERT: A 25 ASP cc_start: 0.7571 (t0) cc_final: 0.7260 (t0) REVERT: A 26 TRP cc_start: 0.7420 (t60) cc_final: 0.7103 (t60) REVERT: A 55 LYS cc_start: 0.8050 (mtpt) cc_final: 0.7759 (mtpt) REVERT: A 179 ASN cc_start: 0.7793 (t0) cc_final: 0.7540 (t0) REVERT: A 194 THR cc_start: 0.8386 (p) cc_final: 0.8006 (t) REVERT: A 208 ARG cc_start: 0.7440 (mtm-85) cc_final: 0.7163 (mtm-85) REVERT: A 215 HIS cc_start: 0.7981 (t70) cc_final: 0.7684 (t70) REVERT: A 236 ARG cc_start: 0.7733 (ptp-110) cc_final: 0.7527 (ptp-110) REVERT: A 238 GLU cc_start: 0.7081 (mm-30) cc_final: 0.6681 (mm-30) REVERT: A 390 TYR cc_start: 0.7286 (m-80) cc_final: 0.6168 (m-80) REVERT: A 465 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7618 (mt-10) REVERT: A 607 ILE cc_start: 0.7824 (OUTLIER) cc_final: 0.7599 (tt) REVERT: A 618 ILE cc_start: 0.7562 (tp) cc_final: 0.7213 (mt) REVERT: A 625 ARG cc_start: 0.6757 (mmt-90) cc_final: 0.6462 (mpt180) REVERT: A 628 ARG cc_start: 0.6258 (OUTLIER) cc_final: 0.4069 (mtp180) REVERT: A 662 LYS cc_start: 0.7247 (mtmm) cc_final: 0.7006 (mtmt) REVERT: A 686 ASP cc_start: 0.6839 (t0) cc_final: 0.6407 (t0) REVERT: A 749 ASP cc_start: 0.6865 (m-30) cc_final: 0.6623 (m-30) REVERT: A 833 ASP cc_start: 0.7649 (t0) cc_final: 0.7378 (t0) REVERT: A 918 LYS cc_start: 0.8652 (OUTLIER) cc_final: 0.8354 (mttm) REVERT: A 1417 CYS cc_start: 0.8106 (OUTLIER) cc_final: 0.7548 (m) REVERT: A 1474 GLU cc_start: 0.7276 (pm20) cc_final: 0.7036 (pm20) outliers start: 41 outliers final: 23 residues processed: 168 average time/residue: 1.1754 time to fit residues: 216.9076 Evaluate side-chains 162 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 134 time to evaluate : 1.320 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 168 ARG Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 310 VAL Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 414 LYS Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 607 ILE Chi-restraints excluded: chain A residue 628 ARG Chi-restraints excluded: chain A residue 813 SER Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 910 SER Chi-restraints excluded: chain A residue 918 LYS Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain A residue 1368 VAL Chi-restraints excluded: chain A residue 1410 SER Chi-restraints excluded: chain A residue 1417 CYS Chi-restraints excluded: chain A residue 1429 VAL Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1593 LYS Chi-restraints excluded: chain A residue 1656 ILE Chi-restraints excluded: chain A residue 1662 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 59 optimal weight: 2.9990 chunk 84 optimal weight: 0.0050 chunk 119 optimal weight: 0.6980 chunk 97 optimal weight: 10.0000 chunk 20 optimal weight: 5.9990 chunk 11 optimal weight: 0.0570 chunk 118 optimal weight: 0.6980 chunk 60 optimal weight: 0.9980 chunk 56 optimal weight: 7.9990 chunk 72 optimal weight: 2.9990 chunk 87 optimal weight: 0.0970 overall best weight: 0.3110 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 434 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 615 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 915 HIS A 986 ASN ** A1010 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1188 ASN A1502 GLN A1584 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3956 r_free = 0.3956 target = 0.156797 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3510 r_free = 0.3510 target = 0.117037 restraints weight = 15172.027| |-----------------------------------------------------------------------------| r_work (start): 0.3480 rms_B_bonded: 1.88 r_work: 0.3360 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.3224 rms_B_bonded: 4.24 restraints_weight: 0.2500 r_work (final): 0.3224 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7587 moved from start: 0.1935 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 12700 Z= 0.107 Angle : 0.520 11.606 17429 Z= 0.270 Chirality : 0.041 0.476 1901 Planarity : 0.004 0.047 2003 Dihedral : 18.175 165.450 2489 Min Nonbonded Distance : 1.915 Molprobity Statistics. All-atom Clashscore : 11.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 2.89 % Allowed : 25.34 % Favored : 71.77 % 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: 1.02 (0.23), residues: 1317 helix: 2.21 (0.26), residues: 403 sheet: -0.60 (0.34), residues: 218 loop : 0.30 (0.23), residues: 696 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 82 HIS 0.005 0.001 HIS A 727 PHE 0.010 0.001 PHE A 192 TYR 0.018 0.001 TYR A 903 ARG 0.007 0.000 ARG A1446 Details of bonding type rmsd hydrogen bonds : bond 0.03978 ( 453) hydrogen bonds : angle 4.43138 ( 1310) metal coordination : bond 0.00454 ( 15) metal coordination : angle 1.99316 ( 15) covalent geometry : bond 0.00234 (12685) covalent geometry : angle 0.51727 (17414) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 150 time to evaluate : 1.313 Fit side-chains REVERT: A 25 ASP cc_start: 0.7504 (t0) cc_final: 0.7189 (t0) REVERT: A 26 TRP cc_start: 0.7400 (t60) cc_final: 0.7045 (t60) REVERT: A 55 LYS cc_start: 0.8059 (mtpt) cc_final: 0.7770 (mtpt) REVERT: A 107 LYS cc_start: 0.8166 (mtpt) cc_final: 0.7885 (mtmt) REVERT: A 174 SER cc_start: 0.8330 (t) cc_final: 0.8020 (t) REVERT: A 194 THR cc_start: 0.8361 (p) cc_final: 0.8022 (t) REVERT: A 206 THR cc_start: 0.8366 (m) cc_final: 0.8162 (m) REVERT: A 208 ARG cc_start: 0.7453 (mtm-85) cc_final: 0.7008 (mtm-85) REVERT: A 215 HIS cc_start: 0.7855 (t70) cc_final: 0.7596 (t70) REVERT: A 236 ARG cc_start: 0.7719 (ptp-110) cc_final: 0.7478 (ptp-110) REVERT: A 238 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6623 (mm-30) REVERT: A 390 TYR cc_start: 0.7316 (m-80) cc_final: 0.6191 (m-80) REVERT: A 414 LYS cc_start: 0.8060 (OUTLIER) cc_final: 0.7833 (mtpp) REVERT: A 465 GLU cc_start: 0.7904 (OUTLIER) cc_final: 0.7638 (mt-10) REVERT: A 662 LYS cc_start: 0.7278 (mtmm) cc_final: 0.7000 (mtmt) REVERT: A 686 ASP cc_start: 0.6846 (t0) cc_final: 0.6420 (t0) REVERT: A 719 ARG cc_start: 0.8282 (mtt90) cc_final: 0.7982 (mtt90) REVERT: A 833 ASP cc_start: 0.7625 (t0) cc_final: 0.7366 (t0) REVERT: A 909 GLN cc_start: 0.6829 (mm-40) cc_final: 0.6226 (tm-30) REVERT: A 918 LYS cc_start: 0.8642 (OUTLIER) cc_final: 0.8323 (mttm) REVERT: A 1417 CYS cc_start: 0.8092 (OUTLIER) cc_final: 0.7574 (m) REVERT: A 1474 GLU cc_start: 0.7302 (pm20) cc_final: 0.7093 (pm20) REVERT: A 1635 ASN cc_start: 0.6071 (m-40) cc_final: 0.5860 (p0) outliers start: 34 outliers final: 20 residues processed: 175 average time/residue: 1.2047 time to fit residues: 231.4407 Evaluate side-chains 167 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 143 time to evaluate : 1.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 310 VAL Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 414 LYS Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 607 ILE Chi-restraints excluded: chain A residue 813 SER Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 910 SER Chi-restraints excluded: chain A residue 918 LYS Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain A residue 1368 VAL Chi-restraints excluded: chain A residue 1410 SER Chi-restraints excluded: chain A residue 1417 CYS Chi-restraints excluded: chain A residue 1429 VAL Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1593 LYS Chi-restraints excluded: chain A residue 1662 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 43 optimal weight: 8.9990 chunk 90 optimal weight: 0.7980 chunk 66 optimal weight: 0.9980 chunk 74 optimal weight: 0.6980 chunk 96 optimal weight: 10.0000 chunk 56 optimal weight: 3.9990 chunk 65 optimal weight: 0.6980 chunk 8 optimal weight: 0.5980 chunk 23 optimal weight: 5.9990 chunk 97 optimal weight: 10.0000 chunk 50 optimal weight: 5.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 179 ASN ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 434 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 615 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 915 HIS A 986 ASN ** A1010 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1188 ASN A1192 GLN A1584 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3932 r_free = 0.3932 target = 0.154781 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3476 r_free = 0.3476 target = 0.114535 restraints weight = 15254.750| |-----------------------------------------------------------------------------| r_work (start): 0.3457 rms_B_bonded: 1.89 r_work: 0.3335 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3200 rms_B_bonded: 4.22 restraints_weight: 0.2500 r_work (final): 0.3200 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7624 moved from start: 0.1932 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 12700 Z= 0.143 Angle : 0.538 11.077 17429 Z= 0.279 Chirality : 0.042 0.457 1901 Planarity : 0.004 0.049 2003 Dihedral : 18.172 165.274 2489 Min Nonbonded Distance : 1.914 Molprobity Statistics. All-atom Clashscore : 12.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 2.64 % Allowed : 26.19 % Favored : 71.17 % 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: 0.96 (0.23), residues: 1317 helix: 2.14 (0.26), residues: 408 sheet: -0.71 (0.34), residues: 211 loop : 0.27 (0.23), residues: 698 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 82 HIS 0.005 0.001 HIS A 727 PHE 0.010 0.001 PHE A 805 TYR 0.024 0.001 TYR A 903 ARG 0.008 0.001 ARG A 301 Details of bonding type rmsd hydrogen bonds : bond 0.04068 ( 453) hydrogen bonds : angle 4.47880 ( 1310) metal coordination : bond 0.00536 ( 15) metal coordination : angle 1.73097 ( 15) covalent geometry : bond 0.00324 (12685) covalent geometry : angle 0.53565 (17414) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2634 Ramachandran restraints generated. 1317 Oldfield, 0 Emsley, 1317 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 137 time to evaluate : 1.321 Fit side-chains REVERT: A 25 ASP cc_start: 0.7550 (t0) cc_final: 0.7243 (t0) REVERT: A 55 LYS cc_start: 0.8113 (mtpt) cc_final: 0.7910 (mtpt) REVERT: A 107 LYS cc_start: 0.8192 (mtpt) cc_final: 0.7902 (mtmt) REVERT: A 174 SER cc_start: 0.8380 (t) cc_final: 0.8051 (t) REVERT: A 194 THR cc_start: 0.8416 (p) cc_final: 0.8051 (t) REVERT: A 206 THR cc_start: 0.8382 (m) cc_final: 0.8175 (m) REVERT: A 208 ARG cc_start: 0.7472 (mtm-85) cc_final: 0.7043 (mtm-85) REVERT: A 215 HIS cc_start: 0.7793 (t70) cc_final: 0.7545 (t70) REVERT: A 236 ARG cc_start: 0.7791 (ptp-110) cc_final: 0.7533 (ptp-110) REVERT: A 238 GLU cc_start: 0.7160 (mm-30) cc_final: 0.6715 (mm-30) REVERT: A 390 TYR cc_start: 0.7385 (m-80) cc_final: 0.6136 (m-80) REVERT: A 414 LYS cc_start: 0.8047 (OUTLIER) cc_final: 0.7832 (mtpp) REVERT: A 465 GLU cc_start: 0.7928 (OUTLIER) cc_final: 0.7668 (mt-10) REVERT: A 607 ILE cc_start: 0.7809 (OUTLIER) cc_final: 0.7532 (tt) REVERT: A 618 ILE cc_start: 0.7560 (tp) cc_final: 0.7197 (mt) REVERT: A 662 LYS cc_start: 0.7255 (mtmm) cc_final: 0.6999 (mtmt) REVERT: A 686 ASP cc_start: 0.6855 (t0) cc_final: 0.6428 (t0) REVERT: A 719 ARG cc_start: 0.8298 (mtt90) cc_final: 0.7990 (mtt90) REVERT: A 833 ASP cc_start: 0.7573 (t0) cc_final: 0.7305 (t0) REVERT: A 1417 CYS cc_start: 0.8111 (OUTLIER) cc_final: 0.7586 (m) REVERT: A 1474 GLU cc_start: 0.7333 (pm20) cc_final: 0.7114 (pm20) REVERT: A 1588 ARG cc_start: 0.7242 (ttm110) cc_final: 0.6360 (mtm180) REVERT: A 1644 ARG cc_start: 0.8835 (ptp90) cc_final: 0.8524 (ptp-170) outliers start: 31 outliers final: 20 residues processed: 159 average time/residue: 1.1394 time to fit residues: 199.9070 Evaluate side-chains 160 residues out of total 1176 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 136 time to evaluate : 1.226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 VAL Chi-restraints excluded: chain A residue 170 VAL Chi-restraints excluded: chain A residue 201 THR Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 310 VAL Chi-restraints excluded: chain A residue 343 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 414 LYS Chi-restraints excluded: chain A residue 465 GLU Chi-restraints excluded: chain A residue 607 ILE Chi-restraints excluded: chain A residue 813 SER Chi-restraints excluded: chain A residue 868 ILE Chi-restraints excluded: chain A residue 910 SER Chi-restraints excluded: chain A residue 1001 SER Chi-restraints excluded: chain A residue 1007 LEU Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1367 LEU Chi-restraints excluded: chain A residue 1368 VAL Chi-restraints excluded: chain A residue 1410 SER Chi-restraints excluded: chain A residue 1417 CYS Chi-restraints excluded: chain A residue 1429 VAL Chi-restraints excluded: chain A residue 1467 SER Chi-restraints excluded: chain A residue 1593 LYS Chi-restraints excluded: chain A residue 1662 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 140 random chunks: chunk 3 optimal weight: 0.6980 chunk 54 optimal weight: 0.7980 chunk 2 optimal weight: 0.6980 chunk 134 optimal weight: 8.9990 chunk 121 optimal weight: 0.8980 chunk 60 optimal weight: 0.0970 chunk 23 optimal weight: 5.9990 chunk 52 optimal weight: 1.9990 chunk 35 optimal weight: 0.7980 chunk 5 optimal weight: 0.9980 chunk 31 optimal weight: 1.9990 overall best weight: 0.6178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 434 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 615 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 915 HIS ** A1010 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3935 r_free = 0.3935 target = 0.155116 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3480 r_free = 0.3480 target = 0.114890 restraints weight = 15204.960| |-----------------------------------------------------------------------------| r_work (start): 0.3461 rms_B_bonded: 1.88 r_work: 0.3340 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3204 rms_B_bonded: 4.21 restraints_weight: 0.2500 r_work (final): 0.3204 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7626 moved from start: 0.1931 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 12700 Z= 0.131 Angle : 0.543 11.264 17429 Z= 0.280 Chirality : 0.042 0.460 1901 Planarity : 0.004 0.048 2003 Dihedral : 18.175 165.252 2489 Min Nonbonded Distance : 1.914 Molprobity Statistics. All-atom Clashscore : 12.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.35 % Favored : 97.65 % Rotamer: Outliers : 2.55 % Allowed : 26.28 % Favored : 71.17 % 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: 0.94 (0.23), residues: 1317 helix: 2.13 (0.26), residues: 408 sheet: -0.74 (0.34), residues: 211 loop : 0.27 (0.23), residues: 698 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A 82 HIS 0.005 0.001 HIS A 727 PHE 0.011 0.001 PHE A 805 TYR 0.011 0.001 TYR A 903 ARG 0.008 0.001 ARG A 301 Details of bonding type rmsd hydrogen bonds : bond 0.04055 ( 453) hydrogen bonds : angle 4.47319 ( 1310) metal coordination : bond 0.00506 ( 15) metal coordination : angle 1.72600 ( 15) covalent geometry : bond 0.00294 (12685) covalent geometry : angle 0.54037 (17414) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10922.49 seconds wall clock time: 190 minutes 5.83 seconds (11405.83 seconds total)