Starting phenix.real_space_refine on Thu Mar 13 11:14:56 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6kzo_0791/03_2025/6kzo_0791_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/6kzo_0791/03_2025/6kzo_0791.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6kzo_0791/03_2025/6kzo_0791.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6kzo_0791/03_2025/6kzo_0791.map" model { file = "/net/cci-nas-00/data/ceres_data/6kzo_0791/03_2025/6kzo_0791_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6kzo_0791/03_2025/6kzo_0791_neut.cif" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Ca 2 9.91 5 P 7 5.49 5 S 64 5.16 5 C 5503 2.51 5 N 1260 2.21 5 O 1402 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 25 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 8238 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 7739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 967, 7739 Classifications: {'peptide': 967} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 28, 'TRANS': 938} Chain breaks: 12 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "A" Number of atoms: 499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 499 Unusual residues: {' CA': 2, '3PE': 13, 'NAG': 5, 'Y01': 2} Classifications: {'undetermined': 22} Link IDs: {None: 21} Unresolved non-hydrogen bonds: 311 Unresolved non-hydrogen angles: 352 Unresolved non-hydrogen dihedrals: 327 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'3PE:plan-1': 6, '3PE:plan-2': 6} Unresolved non-hydrogen planarities: 37 Time building chain proxies: 5.36, per 1000 atoms: 0.65 Number of scatterers: 8238 At special positions: 0 Unit cell: (111.282, 121.101, 97.099, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Ca 2 19.99 S 64 16.00 P 7 15.00 O 1402 8.00 N 1260 7.00 C 5503 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 104 " - pdb=" SG CYS A 889 " distance=1.95 Simple disulfide: pdb=" SG CYS A 271 " - pdb=" SG CYS A 282 " distance=1.91 Simple disulfide: pdb=" SG CYS A1418 " - pdb=" SG CYS A1432 " distance=2.02 Simple disulfide: pdb=" SG CYS A1747 " - pdb=" SG CYS A1753 " distance=2.02 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 Links applied NAG-ASN " NAG A2303 " - " ASN A 246 " " NAG A2304 " - " ASN A 322 " " NAG A2305 " - " ASN A1425 " " NAG A2306 " - " ASN A1428 " " NAG A2307 " - " ASN A1675 " Time building additional restraints: 2.24 Conformation dependent library (CDL) restraints added in 871.8 milliseconds 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1832 Finding SS restraints... Secondary structure from input PDB file: 49 helices and 2 sheets defined 76.1% alpha, 1.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.85 Creating SS restraints... Processing helix chain 'A' and resid 82 through 100 removed outlier: 3.695A pdb=" N ILE A 86 " --> pdb=" O TRP A 82 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N SER A 87 " --> pdb=" O PHE A 83 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N MET A 88 " --> pdb=" O GLU A 84 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL A 96 " --> pdb=" O LEU A 92 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 138 removed outlier: 3.554A pdb=" N ASP A 122 " --> pdb=" O GLN A 118 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N PHE A 123 " --> pdb=" O ALA A 119 " (cutoff:3.500A) Processing helix chain 'A' and resid 150 through 168 removed outlier: 3.506A pdb=" N LEU A 155 " --> pdb=" O THR A 151 " (cutoff:3.500A) Processing helix chain 'A' and resid 178 through 182 removed outlier: 3.781A pdb=" N VAL A 182 " --> pdb=" O ALA A 178 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 178 through 182' Processing helix chain 'A' and resid 183 through 188 Proline residue: A 187 - end of helix Processing helix chain 'A' and resid 189 through 194 removed outlier: 4.080A pdb=" N ARG A 193 " --> pdb=" O ARG A 189 " (cutoff:3.500A) Processing helix chain 'A' and resid 194 through 208 removed outlier: 3.917A pdb=" N LEU A 200 " --> pdb=" O SER A 196 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N LEU A 208 " --> pdb=" O LEU A 204 " (cutoff:3.500A) Processing helix chain 'A' and resid 211 through 233 removed outlier: 3.503A pdb=" N PHE A 220 " --> pdb=" O LEU A 216 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL A 230 " --> pdb=" O GLY A 226 " (cutoff:3.500A) Processing helix chain 'A' and resid 315 through 320 removed outlier: 3.744A pdb=" N GLN A 318 " --> pdb=" O ASN A 315 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N TYR A 320 " --> pdb=" O ASN A 317 " (cutoff:3.500A) Processing helix chain 'A' and resid 340 through 352 removed outlier: 3.611A pdb=" N TRP A 344 " --> pdb=" O ILE A 340 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE A 345 " --> pdb=" O GLY A 341 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ALA A 346 " --> pdb=" O TYR A 342 " (cutoff:3.500A) Processing helix chain 'A' and resid 355 through 367 removed outlier: 3.904A pdb=" N ILE A 359 " --> pdb=" O GLY A 355 " (cutoff:3.500A) Processing helix chain 'A' and resid 371 through 382 removed outlier: 3.705A pdb=" N PHE A 375 " --> pdb=" O ASN A 371 " (cutoff:3.500A) Processing helix chain 'A' and resid 391 through 397 removed outlier: 3.575A pdb=" N GLN A 397 " --> pdb=" O VAL A 393 " (cutoff:3.500A) Processing helix chain 'A' and resid 745 through 761 removed outlier: 3.611A pdb=" N ILE A 751 " --> pdb=" O ARG A 747 " (cutoff:3.500A) Processing helix chain 'A' and resid 768 through 794 removed outlier: 4.039A pdb=" N GLU A 789 " --> pdb=" O LEU A 785 " (cutoff:3.500A) Processing helix chain 'A' and resid 798 through 805 removed outlier: 3.662A pdb=" N ILE A 803 " --> pdb=" O PRO A 799 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS A 804 " --> pdb=" O PHE A 800 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ASN A 805 " --> pdb=" O GLY A 801 " (cutoff:3.500A) Processing helix chain 'A' and resid 805 through 820 removed outlier: 3.805A pdb=" N ILE A 809 " --> pdb=" O ASN A 805 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N PHE A 810 " --> pdb=" O PRO A 806 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLY A 812 " --> pdb=" O ASN A 808 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE A 814 " --> pdb=" O PHE A 810 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N VAL A 815 " --> pdb=" O ASP A 811 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N TRP A 820 " --> pdb=" O VAL A 816 " (cutoff:3.500A) Processing helix chain 'A' and resid 832 through 837 removed outlier: 3.652A pdb=" N ARG A 837 " --> pdb=" O LEU A 833 " (cutoff:3.500A) Processing helix chain 'A' and resid 838 through 847 removed outlier: 3.905A pdb=" N VAL A 841 " --> pdb=" O LEU A 838 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LYS A 843 " --> pdb=" O ARG A 840 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ARG A 846 " --> pdb=" O LYS A 843 " (cutoff:3.500A) Processing helix chain 'A' and resid 848 through 861 removed outlier: 3.525A pdb=" N VAL A 856 " --> pdb=" O GLN A 852 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N THR A 861 " --> pdb=" O VAL A 857 " (cutoff:3.500A) Processing helix chain 'A' and resid 861 through 887 removed outlier: 3.879A pdb=" N THR A 867 " --> pdb=" O ASP A 863 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N PHE A 868 " --> pdb=" O ASN A 864 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU A 874 " --> pdb=" O MET A 870 " (cutoff:3.500A) WARNING: missing atoms! removed outlier: 3.577A pdb=" N MET A 884 " --> pdb=" O SER A 880 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N PHE A 887 " --> pdb=" O GLY A 883 " (cutoff:3.500A) Processing helix chain 'A' and resid 909 through 921 removed outlier: 3.593A pdb=" N VAL A 914 " --> pdb=" O LEU A 910 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N THR A 915 " --> pdb=" O TRP A 911 " (cutoff:3.500A) Processing helix chain 'A' and resid 924 through 936 removed outlier: 4.002A pdb=" N VAL A 928 " --> pdb=" O ASP A 924 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ASN A 931 " --> pdb=" O LYS A 927 " (cutoff:3.500A) Processing helix chain 'A' and resid 937 through 939 No H-bonds generated for 'chain 'A' and resid 937 through 939' Processing helix chain 'A' and resid 940 through 967 removed outlier: 4.120A pdb=" N PHE A 944 " --> pdb=" O ALA A 940 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU A 958 " --> pdb=" O VAL A 954 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU A 959 " --> pdb=" O LEU A 955 " (cutoff:3.500A) Processing helix chain 'A' and resid 1254 through 1273 removed outlier: 3.707A pdb=" N ILE A1262 " --> pdb=" O VAL A1258 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ILE A1268 " --> pdb=" O PHE A1264 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N THR A1269 " --> pdb=" O LEU A1265 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ILE A1270 " --> pdb=" O ASN A1266 " (cutoff:3.500A) Processing helix chain 'A' and resid 1281 through 1310 removed outlier: 3.957A pdb=" N ILE A1293 " --> pdb=" O LEU A1289 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA A1308 " --> pdb=" O VAL A1304 " (cutoff:3.500A) Processing helix chain 'A' and resid 1322 through 1342 removed outlier: 3.675A pdb=" N LEU A1326 " --> pdb=" O SER A1322 " (cutoff:3.500A) Processing helix chain 'A' and resid 1343 through 1345 No H-bonds generated for 'chain 'A' and resid 1343 through 1345' Processing helix chain 'A' and resid 1351 through 1361 Processing helix chain 'A' and resid 1362 through 1365 Proline residue: A1365 - end of helix No H-bonds generated for 'chain 'A' and resid 1362 through 1365' Processing helix chain 'A' and resid 1366 through 1372 removed outlier: 4.216A pdb=" N SER A1370 " --> pdb=" O LEU A1366 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ARG A1371 " --> pdb=" O ARG A1367 " (cutoff:3.500A) Processing helix chain 'A' and resid 1372 through 1387 removed outlier: 3.520A pdb=" N VAL A1378 " --> pdb=" O GLY A1374 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N MET A1383 " --> pdb=" O VAL A1379 " (cutoff:3.500A) Processing helix chain 'A' and resid 1389 through 1411 removed outlier: 3.591A pdb=" N VAL A1394 " --> pdb=" O GLY A1390 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ILE A1395 " --> pdb=" O ASN A1391 " (cutoff:3.500A) Processing helix chain 'A' and resid 1428 through 1433 Processing helix chain 'A' and resid 1448 through 1462 removed outlier: 3.890A pdb=" N MET A1454 " --> pdb=" O GLY A1450 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N PHE A1457 " --> pdb=" O LEU A1453 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU A1459 " --> pdb=" O SER A1455 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ALA A1460 " --> pdb=" O LEU A1456 " (cutoff:3.500A) Processing helix chain 'A' and resid 1464 through 1474 removed outlier: 3.533A pdb=" N ILE A1468 " --> pdb=" O GLY A1464 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N ASP A1471 " --> pdb=" O ASP A1467 " (cutoff:3.500A) Processing helix chain 'A' and resid 1487 through 1489 No H-bonds generated for 'chain 'A' and resid 1487 through 1489' Processing helix chain 'A' and resid 1490 through 1518 removed outlier: 3.570A pdb=" N PHE A1494 " --> pdb=" O MET A1490 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N SER A1496 " --> pdb=" O LEU A1492 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE A1497 " --> pdb=" O TYR A1493 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ILE A1500 " --> pdb=" O SER A1496 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N PHE A1503 " --> pdb=" O LEU A1499 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ASN A1516 " --> pdb=" O VAL A1512 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N PHE A1517 " --> pdb=" O VAL A1513 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N HIS A1518 " --> pdb=" O VAL A1514 " (cutoff:3.500A) Processing helix chain 'A' and resid 1592 through 1606 removed outlier: 3.677A pdb=" N GLY A1596 " --> pdb=" O LEU A1592 " (cutoff:3.500A) Processing helix chain 'A' and resid 1613 through 1638 removed outlier: 3.698A pdb=" N ILE A1626 " --> pdb=" O ILE A1622 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL A1629 " --> pdb=" O TYR A1625 " (cutoff:3.500A) Processing helix chain 'A' and resid 1654 through 1676 removed outlier: 3.618A pdb=" N THR A1668 " --> pdb=" O ILE A1664 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU A1673 " --> pdb=" O LEU A1669 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N VAL A1674 " --> pdb=" O GLU A1670 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN A1675 " --> pdb=" O GLU A1671 " (cutoff:3.500A) Processing helix chain 'A' and resid 1681 through 1691 removed outlier: 3.703A pdb=" N ILE A1685 " --> pdb=" O ASN A1681 " (cutoff:3.500A) Processing helix chain 'A' and resid 1692 through 1701 Processing helix chain 'A' and resid 1703 through 1716 removed outlier: 3.579A pdb=" N ARG A1707 " --> pdb=" O ALA A1703 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR A1712 " --> pdb=" O ALA A1708 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N VAL A1713 " --> pdb=" O LEU A1709 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N MET A1714 " --> pdb=" O LEU A1710 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA A1716 " --> pdb=" O THR A1712 " (cutoff:3.500A) Processing helix chain 'A' and resid 1716 through 1742 removed outlier: 3.654A pdb=" N GLU A1740 " --> pdb=" O ALA A1736 " (cutoff:3.500A) Processing helix chain 'A' and resid 1766 through 1778 removed outlier: 3.872A pdb=" N LEU A1772 " --> pdb=" O ALA A1768 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE A1773 " --> pdb=" O PHE A1769 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ARG A1774 " --> pdb=" O LEU A1770 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N SER A1776 " --> pdb=" O LEU A1772 " (cutoff:3.500A) Processing helix chain 'A' and resid 1780 through 1787 removed outlier: 3.609A pdb=" N ILE A1784 " --> pdb=" O ASN A1780 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP A1787 " --> pdb=" O GLY A1783 " (cutoff:3.500A) Processing helix chain 'A' and resid 1802 through 1837 removed outlier: 3.577A pdb=" N ILE A1806 " --> pdb=" O VAL A1802 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL A1812 " --> pdb=" O PHE A1808 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N PHE A1817 " --> pdb=" O LEU A1813 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N VAL A1823 " --> pdb=" O LEU A1819 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA A1825 " --> pdb=" O ASN A1821 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LYS A1829 " --> pdb=" O ALA A1825 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLU A1833 " --> pdb=" O LYS A1829 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N SER A1834 " --> pdb=" O HIS A1830 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN A1835 " --> pdb=" O LEU A1831 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LYS A1836 " --> pdb=" O GLU A1832 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N GLU A1837 " --> pdb=" O GLU A1833 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 240 through 242 Processing sheet with id=AA2, first strand: chain 'A' and resid 1416 through 1419 444 hydrogen bonds defined for protein. 1284 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.17 Time building geometry restraints manager: 2.65 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1227 1.31 - 1.43: 2186 1.43 - 1.56: 4835 1.56 - 1.68: 34 1.68 - 1.81: 112 Bond restraints: 8394 Sorted by residual: bond pdb=" CAI Y01 A2321 " pdb=" CAZ Y01 A2321 " ideal model delta sigma weight residual 1.332 1.690 -0.358 2.00e-02 2.50e+03 3.21e+02 bond pdb=" CAI Y01 A2322 " pdb=" CAZ Y01 A2322 " ideal model delta sigma weight residual 1.332 1.688 -0.356 2.00e-02 2.50e+03 3.17e+02 bond pdb=" CAP Y01 A2321 " pdb=" CAQ Y01 A2321 " ideal model delta sigma weight residual 1.541 1.726 -0.185 2.00e-02 2.50e+03 8.52e+01 bond pdb=" CAP Y01 A2322 " pdb=" CAQ Y01 A2322 " ideal model delta sigma weight residual 1.541 1.723 -0.182 2.00e-02 2.50e+03 8.31e+01 bond pdb=" C21 3PE A2312 " pdb=" O21 3PE A2312 " ideal model delta sigma weight residual 1.316 1.465 -0.149 2.00e-02 2.50e+03 5.57e+01 ... (remaining 8389 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.27: 10335 2.27 - 4.53: 765 4.53 - 6.80: 141 6.80 - 9.07: 39 9.07 - 11.34: 13 Bond angle restraints: 11293 Sorted by residual: angle pdb=" N ALA A 334 " pdb=" CA ALA A 334 " pdb=" C ALA A 334 " ideal model delta sigma weight residual 111.36 122.16 -10.80 1.09e+00 8.42e-01 9.82e+01 angle pdb=" N VAL A1674 " pdb=" CA VAL A1674 " pdb=" C VAL A1674 " ideal model delta sigma weight residual 110.53 117.74 -7.21 9.40e-01 1.13e+00 5.89e+01 angle pdb=" N ASP A1447 " pdb=" CA ASP A1447 " pdb=" C ASP A1447 " ideal model delta sigma weight residual 111.14 119.16 -8.02 1.08e+00 8.57e-01 5.51e+01 angle pdb=" N GLU A 256 " pdb=" CA GLU A 256 " pdb=" C GLU A 256 " ideal model delta sigma weight residual 111.28 119.25 -7.97 1.09e+00 8.42e-01 5.35e+01 angle pdb=" N GLU A 327 " pdb=" CA GLU A 327 " pdb=" C GLU A 327 " ideal model delta sigma weight residual 111.28 119.13 -7.85 1.09e+00 8.42e-01 5.18e+01 ... (remaining 11288 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 27.82: 4908 27.82 - 55.63: 277 55.63 - 83.45: 30 83.45 - 111.27: 9 111.27 - 139.08: 3 Dihedral angle restraints: 5227 sinusoidal: 2415 harmonic: 2812 Sorted by residual: dihedral pdb=" CB CYS A 271 " pdb=" SG CYS A 271 " pdb=" SG CYS A 282 " pdb=" CB CYS A 282 " ideal model delta sinusoidal sigma weight residual -86.00 -173.82 87.82 1 1.00e+01 1.00e-02 9.23e+01 dihedral pdb=" CB CYS A1747 " pdb=" SG CYS A1747 " pdb=" SG CYS A1753 " pdb=" CB CYS A1753 " ideal model delta sinusoidal sigma weight residual 93.00 139.61 -46.61 1 1.00e+01 1.00e-02 3.00e+01 dihedral pdb=" CA ASP A1787 " pdb=" C ASP A1787 " pdb=" N THR A1788 " pdb=" CA THR A1788 " ideal model delta harmonic sigma weight residual 180.00 154.26 25.74 0 5.00e+00 4.00e-02 2.65e+01 ... (remaining 5224 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.261: 1290 0.261 - 0.522: 22 0.522 - 0.783: 2 0.783 - 1.044: 1 1.044 - 1.304: 2 Chirality restraints: 1317 Sorted by residual: chirality pdb=" C1 NAG A2305 " pdb=" ND2 ASN A1425 " pdb=" C2 NAG A2305 " pdb=" O5 NAG A2305 " both_signs ideal model delta sigma weight residual False -2.40 -1.10 -1.30 2.00e-01 2.50e+01 4.25e+01 chirality pdb=" C1 NAG A2307 " pdb=" ND2 ASN A1675 " pdb=" C2 NAG A2307 " pdb=" O5 NAG A2307 " both_signs ideal model delta sigma weight residual False -2.40 -1.32 -1.08 2.00e-01 2.50e+01 2.93e+01 chirality pdb=" C1 NAG A2306 " pdb=" ND2 ASN A1428 " pdb=" C2 NAG A2306 " pdb=" O5 NAG A2306 " both_signs ideal model delta sigma weight residual False -2.40 -1.39 -1.01 2.00e-01 2.50e+01 2.53e+01 ... (remaining 1314 not shown) Planarity restraints: 1345 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A1428 " -0.014 2.00e-02 2.50e+03 3.12e-01 1.21e+03 pdb=" CG ASN A1428 " -0.087 2.00e-02 2.50e+03 pdb=" OD1 ASN A1428 " 0.263 2.00e-02 2.50e+03 pdb=" ND2 ASN A1428 " -0.526 2.00e-02 2.50e+03 pdb=" C1 NAG A2306 " 0.363 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A1425 " -0.203 2.00e-02 2.50e+03 2.14e-01 5.73e+02 pdb=" CG ASN A1425 " 0.090 2.00e-02 2.50e+03 pdb=" OD1 ASN A1425 " 0.071 2.00e-02 2.50e+03 pdb=" ND2 ASN A1425 " 0.316 2.00e-02 2.50e+03 pdb=" C1 NAG A2305 " -0.274 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG A2306 " -0.204 2.00e-02 2.50e+03 1.74e-01 3.79e+02 pdb=" C7 NAG A2306 " 0.041 2.00e-02 2.50e+03 pdb=" C8 NAG A2306 " 0.034 2.00e-02 2.50e+03 pdb=" N2 NAG A2306 " 0.287 2.00e-02 2.50e+03 pdb=" O7 NAG A2306 " -0.158 2.00e-02 2.50e+03 ... (remaining 1342 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 1065 2.74 - 3.28: 8442 3.28 - 3.82: 12205 3.82 - 4.36: 15371 4.36 - 4.90: 25841 Nonbonded interactions: 62924 Sorted by model distance: nonbonded pdb=" OD1 ASN A 213 " pdb=" C GLY A1705 " model vdw 2.196 3.270 nonbonded pdb=" N ASP A 907 " pdb=" OD1 ASP A 907 " model vdw 2.205 3.120 nonbonded pdb=" OD1 ASN A1425 " pdb=" O5 NAG A2305 " model vdw 2.215 3.040 nonbonded pdb=" OD1 ASN A 213 " pdb=" N MET A1706 " model vdw 2.246 3.120 nonbonded pdb=" O LEU A1710 " pdb=" CG1 VAL A1713 " model vdw 2.278 3.460 ... (remaining 62919 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.950 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: 0.360 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 22.120 Find NCS groups from input model: 0.080 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.760 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.490 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8018 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 : 0.014 0.358 8394 Z= 0.870 Angle : 1.415 11.337 11293 Z= 0.841 Chirality : 0.104 1.304 1317 Planarity : 0.011 0.174 1340 Dihedral : 16.980 139.084 3383 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 36.78 Ramachandran Plot: Outliers : 0.74 % Allowed : 3.29 % Favored : 95.96 % Rotamer: Outliers : 9.01 % Allowed : 12.98 % Favored : 78.01 % Cbeta Deviations : 0.33 % 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: -1.32 (0.27), residues: 941 helix: -0.54 (0.20), residues: 685 sheet: 0.10 (1.60), residues: 10 loop : -1.47 (0.36), residues: 246 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.004 TRP A 233 HIS 0.007 0.002 HIS A1609 PHE 0.029 0.003 PHE A1731 TYR 0.028 0.003 TYR A 258 ARG 0.015 0.001 ARG A1774 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 276 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 77 poor density : 199 time to evaluate : 0.912 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 154 ARG cc_start: 0.7721 (ttm110) cc_final: 0.6594 (mmt180) REVERT: A 283 ARG cc_start: 0.6676 (OUTLIER) cc_final: 0.5640 (ptp-170) REVERT: A 364 MET cc_start: 0.8800 (mtt) cc_final: 0.8460 (mtm) REVERT: A 759 SER cc_start: 0.9109 (OUTLIER) cc_final: 0.8840 (t) REVERT: A 833 LEU cc_start: 0.8904 (mt) cc_final: 0.8564 (pt) REVERT: A 862 MET cc_start: 0.8026 (mmm) cc_final: 0.7808 (tpp) REVERT: A 864 ASN cc_start: 0.8311 (OUTLIER) cc_final: 0.7721 (m-40) REVERT: A 1324 ASN cc_start: 0.8337 (OUTLIER) cc_final: 0.7193 (t0) REVERT: A 1355 ARG cc_start: 0.7714 (mtt180) cc_final: 0.7170 (ttp-170) REVERT: A 1506 LEU cc_start: 0.8753 (OUTLIER) cc_final: 0.8438 (tp) REVERT: A 1515 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7205 (tp30) REVERT: A 1701 LYS cc_start: 0.8588 (OUTLIER) cc_final: 0.7052 (mmtp) REVERT: A 1714 MET cc_start: 0.7847 (OUTLIER) cc_final: 0.7506 (tmm) REVERT: A 1831 LEU cc_start: 0.7872 (OUTLIER) cc_final: 0.7513 (tm) outliers start: 77 outliers final: 39 residues processed: 264 average time/residue: 0.2246 time to fit residues: 80.7674 Evaluate side-chains 189 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 141 time to evaluate : 0.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 89 LEU Chi-restraints excluded: chain A residue 115 ARG Chi-restraints excluded: chain A residue 199 ILE Chi-restraints excluded: chain A residue 200 LEU Chi-restraints excluded: chain A residue 202 THR Chi-restraints excluded: chain A residue 206 ASP Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 271 CYS Chi-restraints excluded: chain A residue 283 ARG Chi-restraints excluded: chain A residue 285 VAL Chi-restraints excluded: chain A residue 318 GLN Chi-restraints excluded: chain A residue 368 SER Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 759 SER Chi-restraints excluded: chain A residue 764 TYR Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 777 ILE Chi-restraints excluded: chain A residue 780 ILE Chi-restraints excluded: chain A residue 864 ASN Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 881 ILE Chi-restraints excluded: chain A residue 907 ASP Chi-restraints excluded: chain A residue 1265 LEU Chi-restraints excluded: chain A residue 1324 ASN Chi-restraints excluded: chain A residue 1350 ILE Chi-restraints excluded: chain A residue 1411 PHE Chi-restraints excluded: chain A residue 1445 ASN Chi-restraints excluded: chain A residue 1462 LYS Chi-restraints excluded: chain A residue 1463 ASP Chi-restraints excluded: chain A residue 1506 LEU Chi-restraints excluded: chain A residue 1515 GLU Chi-restraints excluded: chain A residue 1600 LEU Chi-restraints excluded: chain A residue 1604 THR Chi-restraints excluded: chain A residue 1620 LEU Chi-restraints excluded: chain A residue 1622 ILE Chi-restraints excluded: chain A residue 1623 CYS Chi-restraints excluded: chain A residue 1672 ILE Chi-restraints excluded: chain A residue 1701 LYS Chi-restraints excluded: chain A residue 1712 THR Chi-restraints excluded: chain A residue 1714 MET Chi-restraints excluded: chain A residue 1717 LEU Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1725 LEU Chi-restraints excluded: chain A residue 1799 TYR Chi-restraints excluded: chain A residue 1828 MET Chi-restraints excluded: chain A residue 1831 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 81 optimal weight: 10.0000 chunk 72 optimal weight: 0.6980 chunk 40 optimal weight: 0.5980 chunk 24 optimal weight: 0.9980 chunk 49 optimal weight: 1.9990 chunk 38 optimal weight: 1.9990 chunk 75 optimal weight: 0.5980 chunk 29 optimal weight: 0.5980 chunk 45 optimal weight: 0.9980 chunk 56 optimal weight: 0.8980 chunk 87 optimal weight: 0.7980 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 263 ASN A 349 GLN A 397 GLN A 773 ASN A 852 GLN A 854 GLN A 952 ASN A1266 ASN A1291 ASN A1324 ASN A1409 GLN A1445 ASN A1481 GLN A1486 HIS A1516 ASN A1722 ASN A1780 ASN ** A1830 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3682 r_free = 0.3682 target = 0.138634 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.116119 restraints weight = 12176.755| |-----------------------------------------------------------------------------| r_work (start): 0.3396 rms_B_bonded: 1.79 r_work: 0.3259 rms_B_bonded: 2.80 restraints_weight: 0.5000 r_work: 0.3135 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.3135 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8257 moved from start: 0.2798 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 8394 Z= 0.230 Angle : 0.730 11.370 11293 Z= 0.359 Chirality : 0.046 0.403 1317 Planarity : 0.007 0.070 1340 Dihedral : 13.824 89.776 1697 Min Nonbonded Distance : 2.349 Molprobity Statistics. All-atom Clashscore : 8.20 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.44 % Favored : 97.45 % Rotamer: Outliers : 5.96 % Allowed : 16.84 % Favored : 77.19 % 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: -0.33 (0.27), residues: 941 helix: 0.27 (0.20), residues: 678 sheet: -2.16 (0.94), residues: 22 loop : -1.14 (0.38), residues: 241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A1439 HIS 0.005 0.001 HIS A 885 PHE 0.023 0.002 PHE A 875 TYR 0.013 0.002 TYR A 258 ARG 0.005 0.001 ARG A1358 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 181 time to evaluate : 0.860 Fit side-chains REVERT: A 154 ARG cc_start: 0.7897 (ttm110) cc_final: 0.6460 (mmt-90) REVERT: A 833 LEU cc_start: 0.8946 (mt) cc_final: 0.8634 (pt) REVERT: A 836 PHE cc_start: 0.8639 (OUTLIER) cc_final: 0.8265 (t80) REVERT: A 873 MET cc_start: 0.8819 (mmm) cc_final: 0.8453 (mmm) REVERT: A 1380 GLU cc_start: 0.8156 (tp30) cc_final: 0.7863 (tp30) REVERT: A 1470 TYR cc_start: 0.8766 (m-10) cc_final: 0.8229 (m-10) REVERT: A 1515 GLU cc_start: 0.8133 (OUTLIER) cc_final: 0.7752 (tp30) REVERT: A 1699 LEU cc_start: 0.8852 (OUTLIER) cc_final: 0.8650 (pp) REVERT: A 1701 LYS cc_start: 0.8732 (OUTLIER) cc_final: 0.6939 (mmtp) REVERT: A 1714 MET cc_start: 0.8043 (OUTLIER) cc_final: 0.7803 (tmm) REVERT: A 1763 ARG cc_start: 0.8890 (ptt180) cc_final: 0.8636 (ptt90) REVERT: A 1824 ILE cc_start: 0.8931 (pt) cc_final: 0.8616 (mt) REVERT: A 1831 LEU cc_start: 0.7879 (OUTLIER) cc_final: 0.7291 (mt) outliers start: 51 outliers final: 26 residues processed: 215 average time/residue: 0.1889 time to fit residues: 57.1591 Evaluate side-chains 185 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 153 time to evaluate : 0.921 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 206 ASP Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 754 LEU Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 803 ILE Chi-restraints excluded: chain A residue 836 PHE Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 861 THR Chi-restraints excluded: chain A residue 870 MET Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 881 ILE Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 1265 LEU Chi-restraints excluded: chain A residue 1384 SER Chi-restraints excluded: chain A residue 1426 ILE Chi-restraints excluded: chain A residue 1462 LYS Chi-restraints excluded: chain A residue 1463 ASP Chi-restraints excluded: chain A residue 1515 GLU Chi-restraints excluded: chain A residue 1600 LEU Chi-restraints excluded: chain A residue 1604 THR Chi-restraints excluded: chain A residue 1699 LEU Chi-restraints excluded: chain A residue 1701 LYS Chi-restraints excluded: chain A residue 1711 ASP Chi-restraints excluded: chain A residue 1714 MET Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1725 LEU Chi-restraints excluded: chain A residue 1799 TYR Chi-restraints excluded: chain A residue 1826 VAL Chi-restraints excluded: chain A residue 1831 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 69 optimal weight: 2.9990 chunk 86 optimal weight: 0.7980 chunk 30 optimal weight: 4.9990 chunk 88 optimal weight: 3.9990 chunk 39 optimal weight: 0.8980 chunk 72 optimal weight: 1.9990 chunk 33 optimal weight: 0.8980 chunk 45 optimal weight: 0.8980 chunk 23 optimal weight: 0.9990 chunk 11 optimal weight: 0.9990 chunk 5 optimal weight: 0.9980 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3655 r_free = 0.3655 target = 0.136584 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3354 r_free = 0.3354 target = 0.113553 restraints weight = 12454.801| |-----------------------------------------------------------------------------| r_work (start): 0.3349 rms_B_bonded: 1.79 r_work: 0.3215 rms_B_bonded: 2.81 restraints_weight: 0.5000 r_work: 0.3090 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.3090 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8292 moved from start: 0.3323 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 8394 Z= 0.245 Angle : 0.692 14.072 11293 Z= 0.334 Chirality : 0.047 0.414 1317 Planarity : 0.005 0.060 1340 Dihedral : 13.028 86.309 1638 Min Nonbonded Distance : 2.343 Molprobity Statistics. All-atom Clashscore : 7.67 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.08 % Favored : 96.81 % Rotamer: Outliers : 5.61 % Allowed : 19.18 % Favored : 75.20 % 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: 0.14 (0.27), residues: 941 helix: 0.68 (0.20), residues: 678 sheet: -2.50 (0.89), residues: 22 loop : -1.12 (0.39), residues: 241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A1439 HIS 0.003 0.001 HIS A1442 PHE 0.020 0.002 PHE A 385 TYR 0.017 0.001 TYR A 764 ARG 0.004 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 158 time to evaluate : 1.207 Fit side-chains REVERT: A 115 ARG cc_start: 0.7454 (tpp-160) cc_final: 0.7195 (mmp80) REVERT: A 154 ARG cc_start: 0.7856 (ttm110) cc_final: 0.6593 (mmt-90) REVERT: A 833 LEU cc_start: 0.8951 (mt) cc_final: 0.8649 (pt) REVERT: A 836 PHE cc_start: 0.8693 (OUTLIER) cc_final: 0.8291 (t80) REVERT: A 863 ASP cc_start: 0.8417 (m-30) cc_final: 0.8171 (m-30) REVERT: A 1254 MET cc_start: 0.7824 (tpp) cc_final: 0.7618 (tpp) REVERT: A 1355 ARG cc_start: 0.7928 (mtt180) cc_final: 0.7506 (mtp85) REVERT: A 1380 GLU cc_start: 0.8116 (tp30) cc_final: 0.7741 (tp30) REVERT: A 1431 ASP cc_start: 0.8511 (t0) cc_final: 0.8212 (t0) REVERT: A 1470 TYR cc_start: 0.8792 (m-10) cc_final: 0.8413 (m-10) REVERT: A 1515 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7806 (tp30) REVERT: A 1701 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.7318 (mmtp) REVERT: A 1763 ARG cc_start: 0.8865 (ptt180) cc_final: 0.8621 (ptt90) REVERT: A 1824 ILE cc_start: 0.8962 (pt) cc_final: 0.8760 (mt) REVERT: A 1831 LEU cc_start: 0.7866 (OUTLIER) cc_final: 0.7314 (mt) outliers start: 48 outliers final: 29 residues processed: 189 average time/residue: 0.1964 time to fit residues: 53.6596 Evaluate side-chains 182 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 149 time to evaluate : 1.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 803 ILE Chi-restraints excluded: chain A residue 836 PHE Chi-restraints excluded: chain A residue 861 THR Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 881 ILE Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 1265 LEU Chi-restraints excluded: chain A residue 1303 THR Chi-restraints excluded: chain A residue 1350 ILE Chi-restraints excluded: chain A residue 1384 SER Chi-restraints excluded: chain A residue 1462 LYS Chi-restraints excluded: chain A residue 1463 ASP Chi-restraints excluded: chain A residue 1514 VAL Chi-restraints excluded: chain A residue 1515 GLU Chi-restraints excluded: chain A residue 1600 LEU Chi-restraints excluded: chain A residue 1604 THR Chi-restraints excluded: chain A residue 1629 VAL Chi-restraints excluded: chain A residue 1657 LEU Chi-restraints excluded: chain A residue 1691 LEU Chi-restraints excluded: chain A residue 1701 LYS Chi-restraints excluded: chain A residue 1711 ASP Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1725 LEU Chi-restraints excluded: chain A residue 1799 TYR Chi-restraints excluded: chain A residue 1826 VAL Chi-restraints excluded: chain A residue 1831 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 56 optimal weight: 4.9990 chunk 47 optimal weight: 1.9990 chunk 55 optimal weight: 0.7980 chunk 33 optimal weight: 0.5980 chunk 2 optimal weight: 3.9990 chunk 29 optimal weight: 1.9990 chunk 7 optimal weight: 3.9990 chunk 79 optimal weight: 1.9990 chunk 83 optimal weight: 0.2980 chunk 42 optimal weight: 0.9980 chunk 24 optimal weight: 1.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN A 349 GLN A1816 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3651 r_free = 0.3651 target = 0.136139 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.113622 restraints weight = 12346.224| |-----------------------------------------------------------------------------| r_work (start): 0.3352 rms_B_bonded: 1.70 r_work: 0.3217 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.3097 rms_B_bonded: 4.50 restraints_weight: 0.2500 r_work (final): 0.3097 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8313 moved from start: 0.3577 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 8394 Z= 0.246 Angle : 0.643 10.217 11293 Z= 0.314 Chirality : 0.044 0.338 1317 Planarity : 0.005 0.055 1340 Dihedral : 12.967 105.814 1633 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.08 % Favored : 96.81 % Rotamer: Outliers : 5.85 % Allowed : 20.35 % Favored : 73.80 % 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: 0.32 (0.28), residues: 941 helix: 0.83 (0.20), residues: 687 sheet: -2.50 (0.90), residues: 22 loop : -1.20 (0.39), residues: 232 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A1439 HIS 0.003 0.001 HIS A1442 PHE 0.022 0.002 PHE A 875 TYR 0.013 0.001 TYR A1807 ARG 0.003 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 203 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 153 time to evaluate : 1.044 Fit side-chains REVERT: A 208 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8764 (mm) REVERT: A 833 LEU cc_start: 0.8922 (mt) cc_final: 0.8605 (pt) REVERT: A 836 PHE cc_start: 0.8667 (OUTLIER) cc_final: 0.8247 (t80) REVERT: A 863 ASP cc_start: 0.8353 (m-30) cc_final: 0.8134 (m-30) REVERT: A 1254 MET cc_start: 0.7985 (tpp) cc_final: 0.7732 (tpp) REVERT: A 1355 ARG cc_start: 0.7955 (mtt180) cc_final: 0.7591 (mtp85) REVERT: A 1380 GLU cc_start: 0.8315 (tp30) cc_final: 0.7909 (tp30) REVERT: A 1470 TYR cc_start: 0.8777 (m-10) cc_final: 0.8373 (m-10) REVERT: A 1515 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7843 (tp30) REVERT: A 1701 LYS cc_start: 0.8922 (OUTLIER) cc_final: 0.7203 (mmtp) REVERT: A 1763 ARG cc_start: 0.8842 (ptt180) cc_final: 0.8606 (ptt90) REVERT: A 1824 ILE cc_start: 0.8987 (pt) cc_final: 0.8620 (mt) REVERT: A 1828 MET cc_start: 0.8601 (tpp) cc_final: 0.8205 (mpp) REVERT: A 1831 LEU cc_start: 0.7958 (OUTLIER) cc_final: 0.7391 (mt) outliers start: 50 outliers final: 33 residues processed: 188 average time/residue: 0.1727 time to fit residues: 47.3071 Evaluate side-chains 186 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 148 time to evaluate : 0.855 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 208 LEU Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 777 ILE Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 803 ILE Chi-restraints excluded: chain A residue 836 PHE Chi-restraints excluded: chain A residue 848 LEU Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 881 ILE Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 924 ASP Chi-restraints excluded: chain A residue 1265 LEU Chi-restraints excluded: chain A residue 1303 THR Chi-restraints excluded: chain A residue 1332 LEU Chi-restraints excluded: chain A residue 1340 VAL Chi-restraints excluded: chain A residue 1350 ILE Chi-restraints excluded: chain A residue 1384 SER Chi-restraints excluded: chain A residue 1418 CYS Chi-restraints excluded: chain A residue 1426 ILE Chi-restraints excluded: chain A residue 1514 VAL Chi-restraints excluded: chain A residue 1515 GLU Chi-restraints excluded: chain A residue 1600 LEU Chi-restraints excluded: chain A residue 1604 THR Chi-restraints excluded: chain A residue 1617 ASP Chi-restraints excluded: chain A residue 1629 VAL Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1691 LEU Chi-restraints excluded: chain A residue 1701 LYS Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1725 LEU Chi-restraints excluded: chain A residue 1799 TYR Chi-restraints excluded: chain A residue 1826 VAL Chi-restraints excluded: chain A residue 1831 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 5 optimal weight: 0.0170 chunk 67 optimal weight: 0.5980 chunk 12 optimal weight: 0.7980 chunk 10 optimal weight: 0.8980 chunk 86 optimal weight: 0.8980 chunk 92 optimal weight: 2.9990 chunk 46 optimal weight: 0.9990 chunk 47 optimal weight: 0.6980 chunk 38 optimal weight: 2.9990 chunk 52 optimal weight: 0.9980 chunk 64 optimal weight: 0.9980 overall best weight: 0.6018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.137798 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3375 r_free = 0.3375 target = 0.114827 restraints weight = 12063.584| |-----------------------------------------------------------------------------| r_work (start): 0.3363 rms_B_bonded: 1.76 r_work: 0.3237 rms_B_bonded: 2.71 restraints_weight: 0.5000 r_work: 0.3114 rms_B_bonded: 4.52 restraints_weight: 0.2500 r_work (final): 0.3114 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8266 moved from start: 0.3850 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8394 Z= 0.185 Angle : 0.606 9.211 11293 Z= 0.294 Chirality : 0.043 0.323 1317 Planarity : 0.004 0.053 1340 Dihedral : 12.317 102.511 1627 Min Nonbonded Distance : 2.325 Molprobity Statistics. All-atom Clashscore : 6.24 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.19 % Favored : 96.71 % Rotamer: Outliers : 5.26 % Allowed : 21.75 % Favored : 72.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.28), residues: 941 helix: 1.13 (0.20), residues: 685 sheet: -2.57 (0.89), residues: 22 loop : -1.11 (0.39), residues: 234 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A1439 HIS 0.002 0.001 HIS A1442 PHE 0.023 0.001 PHE A 875 TYR 0.010 0.001 TYR A1807 ARG 0.002 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 196 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 151 time to evaluate : 0.857 Fit side-chains REVERT: A 154 ARG cc_start: 0.8027 (mtt90) cc_final: 0.5766 (mmt180) REVERT: A 208 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8791 (mm) REVERT: A 833 LEU cc_start: 0.8935 (mt) cc_final: 0.8599 (pt) REVERT: A 863 ASP cc_start: 0.8361 (m-30) cc_final: 0.8159 (m-30) REVERT: A 873 MET cc_start: 0.8705 (mmm) cc_final: 0.8385 (mmm) REVERT: A 1254 MET cc_start: 0.7942 (tpp) cc_final: 0.7696 (tpp) REVERT: A 1355 ARG cc_start: 0.7864 (mtt180) cc_final: 0.7486 (mtp85) REVERT: A 1380 GLU cc_start: 0.8349 (tp30) cc_final: 0.7921 (tp30) REVERT: A 1406 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8724 (tt) REVERT: A 1470 TYR cc_start: 0.8728 (m-10) cc_final: 0.8426 (m-10) REVERT: A 1515 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7871 (tp30) REVERT: A 1701 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.7224 (mmtp) REVERT: A 1763 ARG cc_start: 0.8802 (ptt180) cc_final: 0.8558 (ptt180) REVERT: A 1824 ILE cc_start: 0.8932 (pt) cc_final: 0.8703 (mt) REVERT: A 1828 MET cc_start: 0.8547 (tpp) cc_final: 0.8198 (mpp) REVERT: A 1831 LEU cc_start: 0.7989 (OUTLIER) cc_final: 0.7486 (mt) outliers start: 45 outliers final: 26 residues processed: 182 average time/residue: 0.1620 time to fit residues: 42.8626 Evaluate side-chains 177 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 146 time to evaluate : 0.959 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 208 LEU Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain A residue 218 CYS Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 777 ILE Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 803 ILE Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 881 ILE Chi-restraints excluded: chain A residue 924 ASP Chi-restraints excluded: chain A residue 1265 LEU Chi-restraints excluded: chain A residue 1303 THR Chi-restraints excluded: chain A residue 1350 ILE Chi-restraints excluded: chain A residue 1384 SER Chi-restraints excluded: chain A residue 1406 LEU Chi-restraints excluded: chain A residue 1418 CYS Chi-restraints excluded: chain A residue 1515 GLU Chi-restraints excluded: chain A residue 1600 LEU Chi-restraints excluded: chain A residue 1604 THR Chi-restraints excluded: chain A residue 1629 VAL Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1691 LEU Chi-restraints excluded: chain A residue 1701 LYS Chi-restraints excluded: chain A residue 1711 ASP Chi-restraints excluded: chain A residue 1725 LEU Chi-restraints excluded: chain A residue 1799 TYR Chi-restraints excluded: chain A residue 1831 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 16 optimal weight: 0.9990 chunk 52 optimal weight: 0.8980 chunk 70 optimal weight: 3.9990 chunk 76 optimal weight: 1.9990 chunk 64 optimal weight: 0.8980 chunk 63 optimal weight: 0.9990 chunk 93 optimal weight: 0.9990 chunk 3 optimal weight: 0.9990 chunk 50 optimal weight: 1.9990 chunk 27 optimal weight: 0.9990 chunk 82 optimal weight: 0.5980 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.137410 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3369 r_free = 0.3369 target = 0.113143 restraints weight = 12226.213| |-----------------------------------------------------------------------------| r_work (start): 0.3355 rms_B_bonded: 1.98 r_work: 0.3228 rms_B_bonded: 2.84 restraints_weight: 0.5000 r_work: 0.3104 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.3104 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8061 moved from start: 0.3963 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 8394 Z= 0.230 Angle : 0.631 10.485 11293 Z= 0.303 Chirality : 0.043 0.316 1317 Planarity : 0.004 0.051 1340 Dihedral : 12.430 103.566 1623 Min Nonbonded Distance : 2.329 Molprobity Statistics. All-atom Clashscore : 6.06 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.29 % Favored : 96.60 % Rotamer: Outliers : 5.61 % Allowed : 21.52 % Favored : 72.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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 (0.28), residues: 941 helix: 1.17 (0.20), residues: 689 sheet: -2.42 (0.96), residues: 22 loop : -0.97 (0.40), residues: 230 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 911 HIS 0.003 0.001 HIS A1442 PHE 0.024 0.001 PHE A 875 TYR 0.015 0.001 TYR A 258 ARG 0.004 0.000 ARG A1695 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 201 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 153 time to evaluate : 1.395 Fit side-chains REVERT: A 154 ARG cc_start: 0.7975 (mtt90) cc_final: 0.5704 (mmt180) REVERT: A 793 LYS cc_start: 0.8716 (mmmm) cc_final: 0.8355 (mmmm) REVERT: A 833 LEU cc_start: 0.9011 (mt) cc_final: 0.8541 (pt) REVERT: A 1254 MET cc_start: 0.7691 (tpp) cc_final: 0.7430 (tpp) REVERT: A 1355 ARG cc_start: 0.7466 (mtt180) cc_final: 0.6683 (ttp-170) REVERT: A 1380 GLU cc_start: 0.8114 (tp30) cc_final: 0.7691 (tp30) REVERT: A 1406 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8581 (tt) REVERT: A 1470 TYR cc_start: 0.8565 (m-10) cc_final: 0.8306 (m-10) REVERT: A 1515 GLU cc_start: 0.8464 (pp20) cc_final: 0.7836 (tp30) REVERT: A 1701 LYS cc_start: 0.8796 (OUTLIER) cc_final: 0.6967 (mmtp) REVERT: A 1763 ARG cc_start: 0.8822 (ptt180) cc_final: 0.8613 (ptt180) REVERT: A 1824 ILE cc_start: 0.8816 (pt) cc_final: 0.8476 (mt) REVERT: A 1828 MET cc_start: 0.8577 (tpp) cc_final: 0.8133 (mpp) REVERT: A 1831 LEU cc_start: 0.7905 (OUTLIER) cc_final: 0.7416 (mt) outliers start: 48 outliers final: 29 residues processed: 185 average time/residue: 0.1753 time to fit residues: 47.0749 Evaluate side-chains 182 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 150 time to evaluate : 1.132 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 196 SER Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain A residue 218 CYS Chi-restraints excluded: chain A residue 251 LEU Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 777 ILE Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 803 ILE Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 881 ILE Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 924 ASP Chi-restraints excluded: chain A residue 1265 LEU Chi-restraints excluded: chain A residue 1303 THR Chi-restraints excluded: chain A residue 1350 ILE Chi-restraints excluded: chain A residue 1384 SER Chi-restraints excluded: chain A residue 1406 LEU Chi-restraints excluded: chain A residue 1418 CYS Chi-restraints excluded: chain A residue 1506 LEU Chi-restraints excluded: chain A residue 1514 VAL Chi-restraints excluded: chain A residue 1600 LEU Chi-restraints excluded: chain A residue 1604 THR Chi-restraints excluded: chain A residue 1629 VAL Chi-restraints excluded: chain A residue 1636 VAL Chi-restraints excluded: chain A residue 1691 LEU Chi-restraints excluded: chain A residue 1701 LYS Chi-restraints excluded: chain A residue 1711 ASP Chi-restraints excluded: chain A residue 1725 LEU Chi-restraints excluded: chain A residue 1799 TYR Chi-restraints excluded: chain A residue 1831 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 72 optimal weight: 0.7980 chunk 25 optimal weight: 0.6980 chunk 91 optimal weight: 0.5980 chunk 71 optimal weight: 0.0570 chunk 90 optimal weight: 0.1980 chunk 80 optimal weight: 0.5980 chunk 93 optimal weight: 0.6980 chunk 49 optimal weight: 2.9990 chunk 89 optimal weight: 2.9990 chunk 68 optimal weight: 0.0970 chunk 6 optimal weight: 0.9980 overall best weight: 0.3096 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN ** A1830 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 = 0.3727 r_free = 0.3727 target = 0.141061 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.116633 restraints weight = 12131.505| |-----------------------------------------------------------------------------| r_work (start): 0.3396 rms_B_bonded: 1.99 r_work: 0.3271 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3147 rms_B_bonded: 4.71 restraints_weight: 0.2500 r_work (final): 0.3147 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8002 moved from start: 0.4235 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 8394 Z= 0.152 Angle : 0.612 11.686 11293 Z= 0.289 Chirality : 0.041 0.294 1317 Planarity : 0.004 0.050 1340 Dihedral : 12.000 103.035 1620 Min Nonbonded Distance : 2.337 Molprobity Statistics. All-atom Clashscore : 5.70 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.98 % Favored : 96.92 % Rotamer: Outliers : 4.09 % Allowed : 23.16 % Favored : 72.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 1.17 (0.28), residues: 941 helix: 1.37 (0.20), residues: 690 sheet: -2.40 (1.31), residues: 12 loop : -0.70 (0.39), residues: 239 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1439 HIS 0.002 0.001 HIS A1830 PHE 0.024 0.001 PHE A 875 TYR 0.008 0.001 TYR A 361 ARG 0.003 0.000 ARG A1695 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 159 time to evaluate : 0.855 Fit side-chains REVERT: A 154 ARG cc_start: 0.7892 (mtt90) cc_final: 0.5668 (mmt180) REVERT: A 199 ILE cc_start: 0.8028 (mm) cc_final: 0.7631 (mt) REVERT: A 751 ILE cc_start: 0.8238 (mm) cc_final: 0.7902 (mp) REVERT: A 763 GLU cc_start: 0.8241 (mm-30) cc_final: 0.7962 (mm-30) REVERT: A 793 LYS cc_start: 0.8690 (mmmm) cc_final: 0.8357 (mmmm) REVERT: A 833 LEU cc_start: 0.8976 (mt) cc_final: 0.8519 (pt) REVERT: A 965 GLU cc_start: 0.8379 (tt0) cc_final: 0.8178 (tt0) REVERT: A 1406 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8584 (tt) REVERT: A 1470 TYR cc_start: 0.8575 (m-10) cc_final: 0.8370 (m-10) REVERT: A 1515 GLU cc_start: 0.8413 (OUTLIER) cc_final: 0.7892 (tp30) REVERT: A 1701 LYS cc_start: 0.8782 (OUTLIER) cc_final: 0.7031 (mmtp) REVERT: A 1763 ARG cc_start: 0.8793 (ptt180) cc_final: 0.8481 (ptt90) REVERT: A 1828 MET cc_start: 0.8596 (tpp) cc_final: 0.8155 (tpp) REVERT: A 1831 LEU cc_start: 0.7929 (OUTLIER) cc_final: 0.7470 (mt) outliers start: 35 outliers final: 21 residues processed: 181 average time/residue: 0.1667 time to fit residues: 43.3112 Evaluate side-chains 179 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 154 time to evaluate : 0.851 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain A residue 218 CYS Chi-restraints excluded: chain A residue 777 ILE Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 881 ILE Chi-restraints excluded: chain A residue 924 ASP Chi-restraints excluded: chain A residue 1265 LEU Chi-restraints excluded: chain A residue 1350 ILE Chi-restraints excluded: chain A residue 1375 LEU Chi-restraints excluded: chain A residue 1384 SER Chi-restraints excluded: chain A residue 1406 LEU Chi-restraints excluded: chain A residue 1418 CYS Chi-restraints excluded: chain A residue 1515 GLU Chi-restraints excluded: chain A residue 1604 THR Chi-restraints excluded: chain A residue 1629 VAL Chi-restraints excluded: chain A residue 1691 LEU Chi-restraints excluded: chain A residue 1699 LEU Chi-restraints excluded: chain A residue 1701 LYS Chi-restraints excluded: chain A residue 1711 ASP Chi-restraints excluded: chain A residue 1725 LEU Chi-restraints excluded: chain A residue 1799 TYR Chi-restraints excluded: chain A residue 1831 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 22 optimal weight: 0.3980 chunk 37 optimal weight: 0.9980 chunk 36 optimal weight: 0.6980 chunk 45 optimal weight: 0.9990 chunk 8 optimal weight: 1.9990 chunk 6 optimal weight: 1.9990 chunk 4 optimal weight: 1.9990 chunk 11 optimal weight: 1.9990 chunk 80 optimal weight: 0.9980 chunk 34 optimal weight: 0.7980 chunk 17 optimal weight: 3.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN A1816 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3688 r_free = 0.3688 target = 0.137803 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3374 r_free = 0.3374 target = 0.113374 restraints weight = 12350.549| |-----------------------------------------------------------------------------| r_work (start): 0.3361 rms_B_bonded: 2.01 r_work: 0.3231 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work: 0.3108 rms_B_bonded: 4.75 restraints_weight: 0.2500 r_work (final): 0.3108 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8043 moved from start: 0.4211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 8394 Z= 0.213 Angle : 0.646 12.135 11293 Z= 0.306 Chirality : 0.043 0.292 1317 Planarity : 0.004 0.048 1340 Dihedral : 11.985 103.796 1614 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.29 % Favored : 96.60 % Rotamer: Outliers : 4.80 % Allowed : 22.57 % Favored : 72.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 1.24 (0.28), residues: 941 helix: 1.41 (0.20), residues: 692 sheet: -1.90 (1.32), residues: 10 loop : -0.66 (0.40), residues: 239 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A1439 HIS 0.004 0.001 HIS A1442 PHE 0.024 0.001 PHE A 875 TYR 0.013 0.001 TYR A1807 ARG 0.003 0.000 ARG A1695 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 189 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 148 time to evaluate : 0.891 Fit side-chains REVERT: A 154 ARG cc_start: 0.7865 (mtt90) cc_final: 0.5643 (mmt180) REVERT: A 279 MET cc_start: 0.8674 (mtp) cc_final: 0.8407 (mtp) REVERT: A 763 GLU cc_start: 0.8298 (mm-30) cc_final: 0.7971 (mm-30) REVERT: A 793 LYS cc_start: 0.8701 (mmmm) cc_final: 0.8413 (mmmm) REVERT: A 833 LEU cc_start: 0.9004 (mt) cc_final: 0.8532 (pt) REVERT: A 834 ARG cc_start: 0.8616 (OUTLIER) cc_final: 0.8367 (mtp-110) REVERT: A 873 MET cc_start: 0.8743 (mmm) cc_final: 0.8469 (mmm) REVERT: A 1355 ARG cc_start: 0.7442 (mtt180) cc_final: 0.6709 (ttp-170) REVERT: A 1406 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8610 (tt) REVERT: A 1437 TYR cc_start: 0.8551 (m-80) cc_final: 0.8307 (m-80) REVERT: A 1515 GLU cc_start: 0.8391 (OUTLIER) cc_final: 0.7728 (tp30) REVERT: A 1701 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.7062 (mmtp) REVERT: A 1763 ARG cc_start: 0.8809 (ptt180) cc_final: 0.8494 (ptt90) REVERT: A 1831 LEU cc_start: 0.8005 (OUTLIER) cc_final: 0.7518 (mt) outliers start: 41 outliers final: 27 residues processed: 175 average time/residue: 0.1886 time to fit residues: 46.4203 Evaluate side-chains 176 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 144 time to evaluate : 0.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain A residue 218 CYS Chi-restraints excluded: chain A residue 777 ILE Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 803 ILE Chi-restraints excluded: chain A residue 834 ARG Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 881 ILE Chi-restraints excluded: chain A residue 924 ASP Chi-restraints excluded: chain A residue 1265 LEU Chi-restraints excluded: chain A residue 1332 LEU Chi-restraints excluded: chain A residue 1339 LEU Chi-restraints excluded: chain A residue 1350 ILE Chi-restraints excluded: chain A residue 1375 LEU Chi-restraints excluded: chain A residue 1384 SER Chi-restraints excluded: chain A residue 1406 LEU Chi-restraints excluded: chain A residue 1418 CYS Chi-restraints excluded: chain A residue 1514 VAL Chi-restraints excluded: chain A residue 1515 GLU Chi-restraints excluded: chain A residue 1604 THR Chi-restraints excluded: chain A residue 1629 VAL Chi-restraints excluded: chain A residue 1691 LEU Chi-restraints excluded: chain A residue 1699 LEU Chi-restraints excluded: chain A residue 1701 LYS Chi-restraints excluded: chain A residue 1711 ASP Chi-restraints excluded: chain A residue 1725 LEU Chi-restraints excluded: chain A residue 1772 LEU Chi-restraints excluded: chain A residue 1799 TYR Chi-restraints excluded: chain A residue 1831 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 69 optimal weight: 3.9990 chunk 3 optimal weight: 0.9980 chunk 59 optimal weight: 1.9990 chunk 49 optimal weight: 1.9990 chunk 6 optimal weight: 0.9990 chunk 40 optimal weight: 0.9980 chunk 86 optimal weight: 0.5980 chunk 83 optimal weight: 0.9990 chunk 57 optimal weight: 0.8980 chunk 37 optimal weight: 1.9990 chunk 47 optimal weight: 0.8980 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.138076 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3368 r_free = 0.3368 target = 0.113728 restraints weight = 12329.104| |-----------------------------------------------------------------------------| r_work (start): 0.3369 rms_B_bonded: 1.86 r_work: 0.3239 rms_B_bonded: 2.82 restraints_weight: 0.5000 r_work: 0.3113 rms_B_bonded: 4.66 restraints_weight: 0.2500 r_work (final): 0.3113 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8232 moved from start: 0.4250 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 8394 Z= 0.231 Angle : 0.660 13.020 11293 Z= 0.314 Chirality : 0.043 0.305 1317 Planarity : 0.004 0.048 1340 Dihedral : 12.064 103.989 1614 Min Nonbonded Distance : 2.318 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.51 % Favored : 96.39 % Rotamer: Outliers : 4.09 % Allowed : 23.16 % Favored : 72.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 1.17 (0.28), residues: 941 helix: 1.37 (0.20), residues: 689 sheet: -2.13 (1.38), residues: 10 loop : -0.72 (0.39), residues: 242 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 911 HIS 0.004 0.001 HIS A1442 PHE 0.023 0.001 PHE A 875 TYR 0.013 0.001 TYR A1807 ARG 0.002 0.000 ARG A1695 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 144 time to evaluate : 0.956 Fit side-chains REVERT: A 154 ARG cc_start: 0.7923 (mtt90) cc_final: 0.5678 (mmt180) REVERT: A 279 MET cc_start: 0.8633 (mtp) cc_final: 0.8418 (mtp) REVERT: A 763 GLU cc_start: 0.8172 (mm-30) cc_final: 0.7832 (mm-30) REVERT: A 793 LYS cc_start: 0.8785 (mmmm) cc_final: 0.8498 (mmmm) REVERT: A 833 LEU cc_start: 0.8991 (mt) cc_final: 0.8551 (pt) REVERT: A 834 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.8524 (mtp-110) REVERT: A 873 MET cc_start: 0.8761 (mmm) cc_final: 0.8410 (mmm) REVERT: A 1361 ARG cc_start: 0.8400 (mtm110) cc_final: 0.8119 (mtm-85) REVERT: A 1406 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8779 (tt) REVERT: A 1470 TYR cc_start: 0.8781 (m-10) cc_final: 0.8332 (m-10) REVERT: A 1515 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7761 (tp30) REVERT: A 1701 LYS cc_start: 0.9065 (OUTLIER) cc_final: 0.7292 (mmtp) REVERT: A 1763 ARG cc_start: 0.8806 (ptt180) cc_final: 0.8530 (ptt90) REVERT: A 1831 LEU cc_start: 0.8115 (OUTLIER) cc_final: 0.7579 (mt) outliers start: 35 outliers final: 25 residues processed: 166 average time/residue: 0.1889 time to fit residues: 43.9384 Evaluate side-chains 175 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 145 time to evaluate : 0.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain A residue 218 CYS Chi-restraints excluded: chain A residue 351 ILE Chi-restraints excluded: chain A residue 777 ILE Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 803 ILE Chi-restraints excluded: chain A residue 834 ARG Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 881 ILE Chi-restraints excluded: chain A residue 924 ASP Chi-restraints excluded: chain A residue 1265 LEU Chi-restraints excluded: chain A residue 1332 LEU Chi-restraints excluded: chain A residue 1339 LEU Chi-restraints excluded: chain A residue 1350 ILE Chi-restraints excluded: chain A residue 1375 LEU Chi-restraints excluded: chain A residue 1384 SER Chi-restraints excluded: chain A residue 1406 LEU Chi-restraints excluded: chain A residue 1514 VAL Chi-restraints excluded: chain A residue 1515 GLU Chi-restraints excluded: chain A residue 1629 VAL Chi-restraints excluded: chain A residue 1691 LEU Chi-restraints excluded: chain A residue 1699 LEU Chi-restraints excluded: chain A residue 1701 LYS Chi-restraints excluded: chain A residue 1711 ASP Chi-restraints excluded: chain A residue 1725 LEU Chi-restraints excluded: chain A residue 1772 LEU Chi-restraints excluded: chain A residue 1799 TYR Chi-restraints excluded: chain A residue 1831 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 26 optimal weight: 2.9990 chunk 5 optimal weight: 1.9990 chunk 87 optimal weight: 1.9990 chunk 93 optimal weight: 0.9990 chunk 72 optimal weight: 0.6980 chunk 23 optimal weight: 0.4980 chunk 77 optimal weight: 0.6980 chunk 55 optimal weight: 2.9990 chunk 65 optimal weight: 2.9990 chunk 43 optimal weight: 0.2980 chunk 46 optimal weight: 0.7980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN A1653 ASN A1816 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3709 r_free = 0.3709 target = 0.139934 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.115429 restraints weight = 12085.360| |-----------------------------------------------------------------------------| r_work (start): 0.3394 rms_B_bonded: 1.86 r_work: 0.3262 rms_B_bonded: 2.84 restraints_weight: 0.5000 r_work: 0.3138 rms_B_bonded: 4.67 restraints_weight: 0.2500 r_work (final): 0.3138 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8208 moved from start: 0.4388 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 8394 Z= 0.184 Angle : 0.641 13.118 11293 Z= 0.302 Chirality : 0.042 0.292 1317 Planarity : 0.004 0.048 1340 Dihedral : 11.790 104.810 1613 Min Nonbonded Distance : 2.320 Molprobity Statistics. All-atom Clashscore : 6.24 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.29 % Favored : 96.60 % Rotamer: Outliers : 3.63 % Allowed : 23.98 % Favored : 72.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 1.33 (0.28), residues: 941 helix: 1.49 (0.20), residues: 690 sheet: -2.63 (1.30), residues: 10 loop : -0.62 (0.40), residues: 241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A1439 HIS 0.003 0.001 HIS A1442 PHE 0.023 0.001 PHE A 875 TYR 0.010 0.001 TYR A1807 ARG 0.002 0.000 ARG A1695 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1882 Ramachandran restraints generated. 941 Oldfield, 0 Emsley, 941 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 148 time to evaluate : 0.864 Fit side-chains REVERT: A 154 ARG cc_start: 0.7907 (mtt90) cc_final: 0.5676 (mmt180) REVERT: A 199 ILE cc_start: 0.8229 (mm) cc_final: 0.7830 (mt) REVERT: A 279 MET cc_start: 0.8455 (mtp) cc_final: 0.8211 (mtp) REVERT: A 763 GLU cc_start: 0.8176 (mm-30) cc_final: 0.7802 (mm-30) REVERT: A 833 LEU cc_start: 0.8960 (mt) cc_final: 0.8541 (pt) REVERT: A 1361 ARG cc_start: 0.8353 (mtm110) cc_final: 0.8099 (mtm-85) REVERT: A 1406 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8745 (tt) REVERT: A 1515 GLU cc_start: 0.8201 (OUTLIER) cc_final: 0.7765 (tp30) REVERT: A 1701 LYS cc_start: 0.9066 (OUTLIER) cc_final: 0.7345 (mmtp) REVERT: A 1763 ARG cc_start: 0.8802 (ptt180) cc_final: 0.8525 (ptt90) REVERT: A 1831 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7601 (mt) outliers start: 31 outliers final: 23 residues processed: 167 average time/residue: 0.1788 time to fit residues: 42.7843 Evaluate side-chains 174 residues out of total 861 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 147 time to evaluate : 0.956 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain A residue 218 CYS Chi-restraints excluded: chain A residue 351 ILE Chi-restraints excluded: chain A residue 777 ILE Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 788 LEU Chi-restraints excluded: chain A residue 858 LEU Chi-restraints excluded: chain A residue 872 LEU Chi-restraints excluded: chain A residue 881 ILE Chi-restraints excluded: chain A residue 924 ASP Chi-restraints excluded: chain A residue 1265 LEU Chi-restraints excluded: chain A residue 1332 LEU Chi-restraints excluded: chain A residue 1339 LEU Chi-restraints excluded: chain A residue 1350 ILE Chi-restraints excluded: chain A residue 1375 LEU Chi-restraints excluded: chain A residue 1384 SER Chi-restraints excluded: chain A residue 1406 LEU Chi-restraints excluded: chain A residue 1515 GLU Chi-restraints excluded: chain A residue 1629 VAL Chi-restraints excluded: chain A residue 1691 LEU Chi-restraints excluded: chain A residue 1699 LEU Chi-restraints excluded: chain A residue 1701 LYS Chi-restraints excluded: chain A residue 1711 ASP Chi-restraints excluded: chain A residue 1725 LEU Chi-restraints excluded: chain A residue 1772 LEU Chi-restraints excluded: chain A residue 1799 TYR Chi-restraints excluded: chain A residue 1831 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 1 optimal weight: 0.9980 chunk 80 optimal weight: 0.8980 chunk 2 optimal weight: 0.0470 chunk 32 optimal weight: 1.9990 chunk 5 optimal weight: 2.9990 chunk 14 optimal weight: 0.8980 chunk 60 optimal weight: 1.9990 chunk 38 optimal weight: 0.9990 chunk 69 optimal weight: 0.7980 chunk 10 optimal weight: 1.9990 chunk 36 optimal weight: 0.9980 overall best weight: 0.7278 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3710 r_free = 0.3710 target = 0.140239 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3390 r_free = 0.3390 target = 0.115423 restraints weight = 12170.187| |-----------------------------------------------------------------------------| r_work (start): 0.3380 rms_B_bonded: 1.86 r_work: 0.3249 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3125 rms_B_bonded: 4.69 restraints_weight: 0.2500 r_work (final): 0.3125 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8234 moved from start: 0.4404 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 8394 Z= 0.206 Angle : 0.659 13.139 11293 Z= 0.310 Chirality : 0.043 0.292 1317 Planarity : 0.004 0.048 1340 Dihedral : 11.777 104.694 1613 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.51 % Favored : 96.39 % Rotamer: Outliers : 3.86 % Allowed : 23.63 % Favored : 72.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 1.34 (0.28), residues: 941 helix: 1.49 (0.20), residues: 691 sheet: -2.94 (1.23), residues: 10 loop : -0.59 (0.40), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A1439 HIS 0.003 0.001 HIS A1442 PHE 0.023 0.001 PHE A 875 TYR 0.012 0.001 TYR A1807 ARG 0.002 0.000 ARG A1695 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4675.57 seconds wall clock time: 81 minutes 48.69 seconds (4908.69 seconds total)