Starting phenix.real_space_refine on Mon Aug 25 17:51:28 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8psk_17854/08_2025/8psk_17854.cif Found real_map, /net/cci-nas-00/data/ceres_data/8psk_17854/08_2025/8psk_17854.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8psk_17854/08_2025/8psk_17854.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8psk_17854/08_2025/8psk_17854.map" model { file = "/net/cci-nas-00/data/ceres_data/8psk_17854/08_2025/8psk_17854.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8psk_17854/08_2025/8psk_17854.cif" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.002 sd= 0.012 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: 5 Type Number sf(0) Gaussians P 1 5.49 5 S 106 5.16 5 C 18867 2.51 5 N 4954 2.21 5 O 5676 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 82 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 29604 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 12346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1579, 12346 Classifications: {'peptide': 1579} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 61, 'TRANS': 1517} Chain breaks: 4 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1223 Classifications: {'peptide': 163} Link IDs: {'PTRANS': 8, 'TRANS': 154} Chain: "G" Number of atoms: 16004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2034, 16004 Classifications: {'peptide': 2034} Link IDs: {'PCIS': 1, 'PTRANS': 108, 'TRANS': 1924} Chain breaks: 1 Chain: "G" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'FMN': 1} Classifications: {'undetermined': 1} Time building chain proxies: 7.51, per 1000 atoms: 0.25 Number of scatterers: 29604 At special positions: 0 Unit cell: (183.57, 182.515, 176.185, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 106 16.00 P 1 15.00 O 5676 8.00 N 4954 7.00 C 18867 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A1246 " - pdb=" SG CYS A1327 " distance=2.21 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.66 Conformation dependent library (CDL) restraints added in 1.4 seconds Enol-peptide restraints added in 1.2 microseconds 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7026 Finding SS restraints... Secondary structure from input PDB file: 171 helices and 30 sheets defined 51.6% alpha, 13.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.62 Creating SS restraints... Processing helix chain 'A' and resid 2 through 22 removed outlier: 3.729A pdb=" N PHE A 22 " --> pdb=" O LEU A 18 " (cutoff:3.500A) Processing helix chain 'A' and resid 28 through 38 Processing helix chain 'A' and resid 51 through 65 Processing helix chain 'A' and resid 65 through 72 Processing helix chain 'A' and resid 84 through 89 Processing helix chain 'A' and resid 329 through 351 Processing helix chain 'A' and resid 355 through 382 Processing helix chain 'A' and resid 383 through 390 Processing helix chain 'A' and resid 395 through 399 Processing helix chain 'A' and resid 404 through 422 removed outlier: 4.086A pdb=" N LYS A 410 " --> pdb=" O TRP A 406 " (cutoff:3.500A) Processing helix chain 'A' and resid 430 through 441 Processing helix chain 'A' and resid 444 through 456 Processing helix chain 'A' and resid 459 through 462 Processing helix chain 'A' and resid 463 through 483 Processing helix chain 'A' and resid 521 through 532 Processing helix chain 'A' and resid 608 through 615 Processing helix chain 'A' and resid 652 through 670 Processing helix chain 'A' and resid 687 through 699 removed outlier: 3.559A pdb=" N GLU A 691 " --> pdb=" O SER A 687 " (cutoff:3.500A) Processing helix chain 'A' and resid 711 through 726 Processing helix chain 'A' and resid 741 through 754 Processing helix chain 'A' and resid 780 through 784 Processing helix chain 'A' and resid 785 through 796 Processing helix chain 'A' and resid 796 through 813 Processing helix chain 'A' and resid 838 through 846 Processing helix chain 'A' and resid 848 through 856 removed outlier: 4.748A pdb=" N HIS A 854 " --> pdb=" O PHE A 850 " (cutoff:3.500A) Processing helix chain 'A' and resid 884 through 890 Processing helix chain 'A' and resid 898 through 908 removed outlier: 3.571A pdb=" N LEU A 908 " --> pdb=" O ASN A 904 " (cutoff:3.500A) Processing helix chain 'A' and resid 910 through 920 Processing helix chain 'A' and resid 929 through 933 removed outlier: 3.583A pdb=" N VAL A 933 " --> pdb=" O LEU A 930 " (cutoff:3.500A) Processing helix chain 'A' and resid 935 through 970 Processing helix chain 'A' and resid 997 through 1005 removed outlier: 3.839A pdb=" N GLN A1003 " --> pdb=" O LYS A 999 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ILE A1004 " --> pdb=" O GLN A1000 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N ALA A1005 " --> pdb=" O VAL A1001 " (cutoff:3.500A) Processing helix chain 'A' and resid 1006 through 1010 removed outlier: 3.782A pdb=" N GLU A1010 " --> pdb=" O ALA A1007 " (cutoff:3.500A) Processing helix chain 'A' and resid 1032 through 1043 Processing helix chain 'A' and resid 1046 through 1057 Processing helix chain 'A' and resid 1087 through 1100 removed outlier: 4.597A pdb=" N ALA A1091 " --> pdb=" O LYS A1087 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N THR A1095 " --> pdb=" O ALA A1091 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N SER A1096 " --> pdb=" O LYS A1092 " (cutoff:3.500A) Processing helix chain 'A' and resid 1107 through 1111 Processing helix chain 'A' and resid 1137 through 1149 Processing helix chain 'A' and resid 1194 through 1198 Processing helix chain 'A' and resid 1201 through 1208 removed outlier: 3.570A pdb=" N GLN A1207 " --> pdb=" O ASP A1203 " (cutoff:3.500A) Processing helix chain 'A' and resid 1209 through 1226 removed outlier: 3.813A pdb=" N LEU A1213 " --> pdb=" O ASP A1209 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N PHE A1214 " --> pdb=" O PRO A1210 " (cutoff:3.500A) Processing helix chain 'A' and resid 1230 through 1237 Processing helix chain 'A' and resid 1239 through 1241 No H-bonds generated for 'chain 'A' and resid 1239 through 1241' Processing helix chain 'A' and resid 1253 through 1262 Processing helix chain 'A' and resid 1275 through 1280 removed outlier: 6.303A pdb=" N ILE A1280 " --> pdb=" O GLU A1277 " (cutoff:3.500A) Processing helix chain 'A' and resid 1281 through 1291 Processing helix chain 'A' and resid 1303 through 1305 No H-bonds generated for 'chain 'A' and resid 1303 through 1305' Processing helix chain 'A' and resid 1306 through 1321 Processing helix chain 'A' and resid 1336 through 1346 Processing helix chain 'A' and resid 1351 through 1358 Processing helix chain 'A' and resid 1361 through 1365 Processing helix chain 'A' and resid 1390 through 1397 Processing helix chain 'A' and resid 1423 through 1430 Processing helix chain 'A' and resid 1444 through 1475 removed outlier: 3.672A pdb=" N GLU A1475 " --> pdb=" O LYS A1471 " (cutoff:3.500A) Processing helix chain 'A' and resid 1478 through 1509 removed outlier: 4.321A pdb=" N ASN A1483 " --> pdb=" O SER A1479 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N GLU A1484 " --> pdb=" O GLU A1480 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU A1492 " --> pdb=" O GLU A1488 " (cutoff:3.500A) Processing helix chain 'A' and resid 1520 through 1528 removed outlier: 3.538A pdb=" N LEU A1526 " --> pdb=" O LEU A1522 " (cutoff:3.500A) Processing helix chain 'A' and resid 1532 through 1536 Processing helix chain 'A' and resid 1546 through 1564 removed outlier: 3.769A pdb=" N LYS A1551 " --> pdb=" O LYS A1547 " (cutoff:3.500A) Processing helix chain 'A' and resid 1577 through 1582 Processing helix chain 'A' and resid 1584 through 1586 No H-bonds generated for 'chain 'A' and resid 1584 through 1586' Processing helix chain 'A' and resid 1587 through 1601 Processing helix chain 'A' and resid 1615 through 1621 removed outlier: 3.665A pdb=" N GLN A1620 " --> pdb=" O ILE A1617 " (cutoff:3.500A) Processing helix chain 'A' and resid 1658 through 1663 removed outlier: 4.014A pdb=" N TYR A1662 " --> pdb=" O PRO A1658 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLY A1663 " --> pdb=" O ASP A1659 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1658 through 1663' Processing helix chain 'A' and resid 1666 through 1694 Processing helix chain 'A' and resid 1710 through 1717 Processing helix chain 'A' and resid 1734 through 1738 Processing helix chain 'A' and resid 1740 through 1745 removed outlier: 4.152A pdb=" N TYR A1744 " --> pdb=" O SER A1740 " (cutoff:3.500A) Processing helix chain 'A' and resid 1746 through 1758 Processing helix chain 'A' and resid 1777 through 1779 No H-bonds generated for 'chain 'A' and resid 1777 through 1779' Processing helix chain 'A' and resid 1783 through 1791 removed outlier: 3.574A pdb=" N ILE A1787 " --> pdb=" O ASN A1783 " (cutoff:3.500A) Processing helix chain 'A' and resid 1792 through 1801 removed outlier: 3.666A pdb=" N ALA A1801 " --> pdb=" O GLU A1797 " (cutoff:3.500A) Processing helix chain 'A' and resid 1804 through 1824 Processing helix chain 'A' and resid 1853 through 1862 removed outlier: 3.847A pdb=" N LYS A1857 " --> pdb=" O GLY A1853 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU A1860 " --> pdb=" O LYS A1856 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA A1862 " --> pdb=" O ALA A1858 " (cutoff:3.500A) Processing helix chain 'B' and resid 146 through 160 Processing helix chain 'B' and resid 171 through 176 Processing helix chain 'B' and resid 179 through 195 removed outlier: 3.536A pdb=" N GLN B 183 " --> pdb=" O LYS B 179 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASN B 184 " --> pdb=" O SER B 180 " (cutoff:3.500A) Processing helix chain 'B' and resid 205 through 215 removed outlier: 3.712A pdb=" N LEU B 209 " --> pdb=" O PRO B 205 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU B 211 " --> pdb=" O GLU B 207 " (cutoff:3.500A) Processing helix chain 'B' and resid 223 through 237 Processing helix chain 'B' and resid 242 through 254 Processing helix chain 'B' and resid 257 through 271 Processing helix chain 'B' and resid 279 through 299 Processing helix chain 'G' and resid 26 through 41 Processing helix chain 'G' and resid 56 through 72 removed outlier: 3.753A pdb=" N LEU G 71 " --> pdb=" O TYR G 67 " (cutoff:3.500A) Processing helix chain 'G' and resid 80 through 96 Processing helix chain 'G' and resid 100 through 111 removed outlier: 3.611A pdb=" N GLN G 110 " --> pdb=" O ALA G 106 " (cutoff:3.500A) Processing helix chain 'G' and resid 115 through 133 Processing helix chain 'G' and resid 143 through 151 Processing helix chain 'G' and resid 168 through 180 removed outlier: 3.935A pdb=" N GLU G 172 " --> pdb=" O ASP G 168 " (cutoff:3.500A) Processing helix chain 'G' and resid 180 through 202 removed outlier: 5.797A pdb=" N ASP G 186 " --> pdb=" O VAL G 182 " (cutoff:3.500A) removed outlier: 5.719A pdb=" N LEU G 187 " --> pdb=" O LEU G 183 " (cutoff:3.500A) Processing helix chain 'G' and resid 214 through 221 Processing helix chain 'G' and resid 227 through 233 Processing helix chain 'G' and resid 233 through 255 Proline residue: G 239 - end of helix Processing helix chain 'G' and resid 259 through 266 Processing helix chain 'G' and resid 275 through 284 removed outlier: 4.112A pdb=" N THR G 279 " --> pdb=" O GLN G 275 " (cutoff:3.500A) Processing helix chain 'G' and resid 291 through 314 removed outlier: 3.993A pdb=" N SER G 295 " --> pdb=" O SER G 291 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ARG G 297 " --> pdb=" O PHE G 293 " (cutoff:3.500A) Processing helix chain 'G' and resid 320 through 330 Processing helix chain 'G' and resid 345 through 360 removed outlier: 4.072A pdb=" N HIS G 359 " --> pdb=" O LYS G 355 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU G 360 " --> pdb=" O THR G 356 " (cutoff:3.500A) Processing helix chain 'G' and resid 361 through 365 Processing helix chain 'G' and resid 382 through 397 removed outlier: 3.539A pdb=" N THR G 392 " --> pdb=" O GLY G 388 " (cutoff:3.500A) Processing helix chain 'G' and resid 408 through 412 Processing helix chain 'G' and resid 429 through 434 Proline residue: G 434 - end of helix Processing helix chain 'G' and resid 435 through 445 removed outlier: 3.838A pdb=" N LYS G 445 " --> pdb=" O LYS G 441 " (cutoff:3.500A) Processing helix chain 'G' and resid 467 through 471 Processing helix chain 'G' and resid 474 through 485 Processing helix chain 'G' and resid 490 through 494 Processing helix chain 'G' and resid 507 through 510 Processing helix chain 'G' and resid 511 through 521 removed outlier: 3.714A pdb=" N LEU G 515 " --> pdb=" O GLY G 511 " (cutoff:3.500A) Processing helix chain 'G' and resid 544 through 549 removed outlier: 3.899A pdb=" N PHE G 548 " --> pdb=" O LYS G 544 " (cutoff:3.500A) Processing helix chain 'G' and resid 551 through 555 Processing helix chain 'G' and resid 560 through 565 Processing helix chain 'G' and resid 581 through 588 removed outlier: 3.777A pdb=" N LEU G 586 " --> pdb=" O LYS G 582 " (cutoff:3.500A) Processing helix chain 'G' and resid 603 through 612 Processing helix chain 'G' and resid 622 through 624 No H-bonds generated for 'chain 'G' and resid 622 through 624' Processing helix chain 'G' and resid 626 through 641 Processing helix chain 'G' and resid 655 through 672 Proline residue: G 664 - end of helix Processing helix chain 'G' and resid 687 through 698 Processing helix chain 'G' and resid 709 through 723 Processing helix chain 'G' and resid 747 through 759 removed outlier: 5.388A pdb=" N SER G 755 " --> pdb=" O LEU G 751 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LYS G 756 " --> pdb=" O GLN G 752 " (cutoff:3.500A) Processing helix chain 'G' and resid 773 through 783 removed outlier: 3.816A pdb=" N THR G 777 " --> pdb=" O SER G 773 " (cutoff:3.500A) Proline residue: G 779 - end of helix Processing helix chain 'G' and resid 784 through 788 removed outlier: 3.838A pdb=" N LYS G 788 " --> pdb=" O TRP G 785 " (cutoff:3.500A) Processing helix chain 'G' and resid 802 through 808 removed outlier: 4.342A pdb=" N ILE G 807 " --> pdb=" O ARG G 804 " (cutoff:3.500A) Processing helix chain 'G' and resid 814 through 823 Processing helix chain 'G' and resid 831 through 837 Processing helix chain 'G' and resid 859 through 872 Processing helix chain 'G' and resid 876 through 899 removed outlier: 4.600A pdb=" N VAL G 881 " --> pdb=" O LYS G 877 " (cutoff:3.500A) Proline residue: G 882 - end of helix removed outlier: 5.206A pdb=" N ASP G 889 " --> pdb=" O GLU G 885 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N TYR G 890 " --> pdb=" O ALA G 886 " (cutoff:3.500A) Processing helix chain 'G' and resid 918 through 930 Processing helix chain 'G' and resid 940 through 959 Processing helix chain 'G' and resid 969 through 974 Processing helix chain 'G' and resid 975 through 987 removed outlier: 3.605A pdb=" N ALA G 979 " --> pdb=" O LYS G 975 " (cutoff:3.500A) Processing helix chain 'G' and resid 988 through 992 Processing helix chain 'G' and resid 996 through 1007 Processing helix chain 'G' and resid 1024 through 1031 Processing helix chain 'G' and resid 1035 through 1043 removed outlier: 4.653A pdb=" N LEU G1040 " --> pdb=" O SER G1037 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N GLU G1041 " --> pdb=" O GLU G1038 " (cutoff:3.500A) Processing helix chain 'G' and resid 1047 through 1051 Processing helix chain 'G' and resid 1058 through 1062 Processing helix chain 'G' and resid 1069 through 1090 Processing helix chain 'G' and resid 1093 through 1097 removed outlier: 3.551A pdb=" N ILE G1097 " --> pdb=" O GLU G1094 " (cutoff:3.500A) Processing helix chain 'G' and resid 1134 through 1144 Processing helix chain 'G' and resid 1148 through 1156 Processing helix chain 'G' and resid 1168 through 1174 Processing helix chain 'G' and resid 1189 through 1192 Processing helix chain 'G' and resid 1257 through 1271 Processing helix chain 'G' and resid 1293 through 1305 Processing helix chain 'G' and resid 1324 through 1337 removed outlier: 4.058A pdb=" N VAL G1328 " --> pdb=" O ASP G1324 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ARG G1332 " --> pdb=" O VAL G1328 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N ALA G1333 " --> pdb=" O VAL G1329 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ALA G1337 " --> pdb=" O ALA G1333 " (cutoff:3.500A) Processing helix chain 'G' and resid 1346 through 1348 No H-bonds generated for 'chain 'G' and resid 1346 through 1348' Processing helix chain 'G' and resid 1418 through 1422 Processing helix chain 'G' and resid 1437 through 1447 removed outlier: 3.886A pdb=" N ILE G1441 " --> pdb=" O THR G1437 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS G1447 " --> pdb=" O VAL G1443 " (cutoff:3.500A) Processing helix chain 'G' and resid 1514 through 1524 Processing helix chain 'G' and resid 1550 through 1558 Processing helix chain 'G' and resid 1561 through 1565 Processing helix chain 'G' and resid 1566 through 1573 Processing helix chain 'G' and resid 1581 through 1597 Processing helix chain 'G' and resid 1601 through 1603 No H-bonds generated for 'chain 'G' and resid 1601 through 1603' Processing helix chain 'G' and resid 1677 through 1682 Processing helix chain 'G' and resid 1684 through 1703 Processing helix chain 'G' and resid 1705 through 1713 Processing helix chain 'G' and resid 1722 through 1735 Processing helix chain 'G' and resid 1769 through 1772 Processing helix chain 'G' and resid 1773 through 1795 Proline residue: G1779 - end of helix Processing helix chain 'G' and resid 1809 through 1818 removed outlier: 3.939A pdb=" N ALA G1813 " --> pdb=" O LEU G1809 " (cutoff:3.500A) Processing helix chain 'G' and resid 1823 through 1841 Processing helix chain 'G' and resid 1858 through 1863 removed outlier: 4.036A pdb=" N VAL G1862 " --> pdb=" O ASN G1858 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ALA G1863 " --> pdb=" O PRO G1859 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1858 through 1863' Processing helix chain 'G' and resid 1867 through 1882 Processing helix chain 'G' and resid 1904 through 1921 removed outlier: 3.593A pdb=" N ASP G1908 " --> pdb=" O LEU G1904 " (cutoff:3.500A) Processing helix chain 'G' and resid 1924 through 1930 removed outlier: 3.510A pdb=" N LYS G1929 " --> pdb=" O ILE G1925 " (cutoff:3.500A) Processing helix chain 'G' and resid 1935 through 1952 removed outlier: 3.987A pdb=" N GLU G1942 " --> pdb=" O GLY G1938 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ILE G1943 " --> pdb=" O HIS G1939 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ALA G1947 " --> pdb=" O ILE G1943 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LYS G1950 " --> pdb=" O GLU G1946 " (cutoff:3.500A) Processing helix chain 'G' and resid 1979 through 1983 removed outlier: 4.002A pdb=" N ASN G1983 " --> pdb=" O TYR G1980 " (cutoff:3.500A) Processing helix chain 'G' and resid 1984 through 1994 removed outlier: 3.624A pdb=" N PHE G1988 " --> pdb=" O GLY G1984 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N SER G1990 " --> pdb=" O LYS G1986 " (cutoff:3.500A) Processing helix chain 'G' and resid 1997 through 2001 Processing helix chain 'G' and resid 2022 through 2033 Processing helix chain 'G' and resid 2035 through 2044 Processing helix chain 'G' and resid 2044 through 2050 removed outlier: 3.782A pdb=" N GLN G2050 " --> pdb=" O GLU G2046 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 26 through 27 removed outlier: 6.692A pdb=" N VAL G1899 " --> pdb=" O VAL G1889 " (cutoff:3.500A) removed outlier: 5.440A pdb=" N TYR G1891 " --> pdb=" O GLN G1897 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N GLN G1897 " --> pdb=" O TYR G1891 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 77 through 80 removed outlier: 6.654A pdb=" N ARG A 43 " --> pdb=" O THR G1663 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N VAL G1665 " --> pdb=" O ARG A 43 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N VAL A 45 " --> pdb=" O VAL G1665 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N THR G1662 " --> pdb=" O THR G1803 " (cutoff:3.500A) removed outlier: 8.528A pdb=" N ALA G1805 " --> pdb=" O THR G1662 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N PHE G1664 " --> pdb=" O ALA G1805 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 400 through 402 removed outlier: 6.606A pdb=" N VAL A 678 " --> pdb=" O VAL A 704 " (cutoff:3.500A) removed outlier: 8.082A pdb=" N THR A 706 " --> pdb=" O VAL A 678 " (cutoff:3.500A) removed outlier: 7.151A pdb=" N ILE A 680 " --> pdb=" O THR A 706 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N MET A 923 " --> pdb=" O ARG A 641 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 497 through 503 Processing sheet with id=AA5, first strand: chain 'A' and resid 872 through 873 Processing sheet with id=AA6, first strand: chain 'A' and resid 981 through 982 Processing sheet with id=AA7, first strand: chain 'A' and resid 1243 through 1245 removed outlier: 3.520A pdb=" N GLY A1023 " --> pdb=" O ILE A1386 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N MET A1388 " --> pdb=" O VAL A1021 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N VAL A1021 " --> pdb=" O MET A1388 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE A1019 " --> pdb=" O VAL A1404 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N VAL A1404 " --> pdb=" O VAL A1656 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N VAL A1656 " --> pdb=" O VAL A1404 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N MET A1406 " --> pdb=" O ILE A1654 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LYS A1649 " --> pdb=" O GLY A1645 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL A1538 " --> pdb=" O ALA A1638 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 1060 through 1067 removed outlier: 3.803A pdb=" N ARG A1070 " --> pdb=" O LEU A1067 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 1103 through 1105 Processing sheet with id=AB1, first strand: chain 'A' and resid 1119 through 1126 Processing sheet with id=AB2, first strand: chain 'A' and resid 1134 through 1136 Processing sheet with id=AB3, first strand: chain 'A' and resid 1604 through 1605 Processing sheet with id=AB4, first strand: chain 'A' and resid 1723 through 1724 Processing sheet with id=AB5, first strand: chain 'A' and resid 1768 through 1775 removed outlier: 3.619A pdb=" N ASP A1866 " --> pdb=" O THR A1885 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 1837 through 1840 Processing sheet with id=AB7, first strand: chain 'G' and resid 6 through 13 removed outlier: 3.843A pdb=" N VAL G 22 " --> pdb=" O ARG G 7 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 459 through 460 removed outlier: 7.554A pdb=" N ALA G 270 " --> pdb=" O TYR G 460 " (cutoff:3.500A) removed outlier: 8.883A pdb=" N THR G 271 " --> pdb=" O LEU G 156 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N ALA G 158 " --> pdb=" O THR G 271 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N ILE G 501 " --> pdb=" O ILE G 528 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N VAL G 527 " --> pdb=" O GLY G 542 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'G' and resid 417 through 420 removed outlier: 6.081A pdb=" N SER G 380 " --> pdb=" O ILE G 368 " (cutoff:3.500A) removed outlier: 5.425A pdb=" N ILE G 368 " --> pdb=" O SER G 380 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'G' and resid 568 through 571 Processing sheet with id=AC2, first strand: chain 'G' and resid 592 through 594 removed outlier: 3.906A pdb=" N THR G 616 " --> pdb=" O LEU G 592 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N PHE G 647 " --> pdb=" O PHE G 678 " (cutoff:3.500A) removed outlier: 8.455A pdb=" N THR G 680 " --> pdb=" O PHE G 647 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N ILE G 649 " --> pdb=" O THR G 680 " (cutoff:3.500A) removed outlier: 7.092A pdb=" N GLY G 682 " --> pdb=" O ILE G 649 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N LEU G 651 " --> pdb=" O GLY G 682 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N GLN G 677 " --> pdb=" O TYR G 702 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N GLY G 704 " --> pdb=" O GLN G 677 " (cutoff:3.500A) removed outlier: 6.290A pdb=" N LEU G 679 " --> pdb=" O GLY G 704 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N LEU G 703 " --> pdb=" O ALA G 729 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N GLN G 731 " --> pdb=" O LEU G 703 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N LEU G 705 " --> pdb=" O GLN G 731 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N THR G 733 " --> pdb=" O LEU G 705 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY G 798 " --> pdb=" O LEU G 765 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 739 through 740 removed outlier: 3.666A pdb=" N GLY G 739 " --> pdb=" O HIS G 855 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 906 through 907 Processing sheet with id=AC5, first strand: chain 'G' and resid 931 through 932 Processing sheet with id=AC6, first strand: chain 'G' and resid 1126 through 1128 removed outlier: 6.406A pdb=" N GLU G1199 " --> pdb=" O PRO G1207 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N THR G1208 " --> pdb=" O ILE G1224 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N ILE G1218 " --> pdb=" O LEU G1214 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE G1158 " --> pdb=" O ILE G1251 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N GLU G1253 " --> pdb=" O PHE G1158 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR G1160 " --> pdb=" O GLU G1253 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'G' and resid 1285 through 1286 Processing sheet with id=AC8, first strand: chain 'G' and resid 1285 through 1286 removed outlier: 5.200A pdb=" N THR G1374 " --> pdb=" O SER G1397 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N SER G1397 " --> pdb=" O THR G1374 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N ALA G1376 " --> pdb=" O THR G1395 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N THR G1395 " --> pdb=" O ALA G1376 " (cutoff:3.500A) removed outlier: 5.519A pdb=" N ILE G1378 " --> pdb=" O VAL G1393 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL G1393 " --> pdb=" O ILE G1378 " (cutoff:3.500A) removed outlier: 6.029A pdb=" N ARG G1398 " --> pdb=" O PRO G1402 " (cutoff:3.500A) removed outlier: 8.042A pdb=" N VAL G1403 " --> pdb=" O MET G1359 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N MET G1359 " --> pdb=" O VAL G1403 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N GLU G1405 " --> pdb=" O TYR G1357 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N TYR G1357 " --> pdb=" O GLU G1405 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N THR G1407 " --> pdb=" O ASN G1355 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASN G1355 " --> pdb=" O THR G1407 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N SER G1409 " --> pdb=" O LEU G1353 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N LEU G1353 " --> pdb=" O PHE G1612 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N ARG G1606 " --> pdb=" O MET G1359 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N GLU G1656 " --> pdb=" O ARG G1606 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N TYR G1608 " --> pdb=" O GLU G1654 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N GLU G1654 " --> pdb=" O TYR G1608 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N CYS G1610 " --> pdb=" O THR G1652 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N THR G1652 " --> pdb=" O CYS G1610 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N PHE G1612 " --> pdb=" O VAL G1650 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N VAL G1650 " --> pdb=" O PHE G1612 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N ARG G1635 " --> pdb=" O MET G1631 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N MET G1631 " --> pdb=" O ARG G1635 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N LEU G1637 " --> pdb=" O VAL G1629 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA G1540 " --> pdb=" O ILE G1626 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N HIS G1628 " --> pdb=" O PRO G1538 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N GLY G1630 " --> pdb=" O PRO G1536 " (cutoff:3.500A) removed outlier: 14.288A pdb=" N ILE G1632 " --> pdb=" O GLU G1534 " (cutoff:3.500A) removed outlier: 14.547A pdb=" N GLU G1534 " --> pdb=" O ILE G1632 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'G' and resid 1424 through 1427 removed outlier: 6.598A pdb=" N CYS G1485 " --> pdb=" O ASP G1505 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ASP G1505 " --> pdb=" O CYS G1485 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N GLY G1487 " --> pdb=" O ILE G1503 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ILE G1503 " --> pdb=" O GLY G1487 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N ILE G1489 " --> pdb=" O ILE G1501 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'G' and resid 1424 through 1427 removed outlier: 5.076A pdb=" N THR G1463 " --> pdb=" O GLU G1492 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LYS G1462 " --> pdb=" O ILE G1435 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'G' and resid 1716 through 1720 Processing sheet with id=AD3, first strand: chain 'G' and resid 1740 through 1741 removed outlier: 3.848A pdb=" N THR G1740 " --> pdb=" O LYS G1747 " (cutoff:3.500A) 1511 hydrogen bonds defined for protein. 4209 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 9.32 Time building geometry restraints manager: 3.48 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.31: 5070 1.31 - 1.44: 7640 1.44 - 1.58: 17324 1.58 - 1.72: 1 1.72 - 1.86: 187 Bond restraints: 30222 Sorted by residual: bond pdb=" C PRO A1627 " pdb=" O PRO A1627 " ideal model delta sigma weight residual 1.234 1.172 0.062 1.14e-02 7.69e+03 2.96e+01 bond pdb=" C PRO A1362 " pdb=" O PRO A1362 " ideal model delta sigma weight residual 1.237 1.171 0.067 1.26e-02 6.30e+03 2.80e+01 bond pdb=" C PRO A 736 " pdb=" O PRO A 736 " ideal model delta sigma weight residual 1.234 1.173 0.060 1.14e-02 7.69e+03 2.79e+01 bond pdb=" C PRO A1190 " pdb=" O PRO A1190 " ideal model delta sigma weight residual 1.233 1.173 0.060 1.16e-02 7.43e+03 2.63e+01 bond pdb=" C GLY A1248 " pdb=" O GLY A1248 " ideal model delta sigma weight residual 1.233 1.185 0.048 9.80e-03 1.04e+04 2.44e+01 ... (remaining 30217 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.15: 30963 2.15 - 4.30: 9129 4.30 - 6.46: 809 6.46 - 8.61: 31 8.61 - 10.76: 4 Bond angle restraints: 40936 Sorted by residual: angle pdb=" C SER A1417 " pdb=" N VAL A1418 " pdb=" CA VAL A1418 " ideal model delta sigma weight residual 120.24 124.76 -4.52 6.30e-01 2.52e+00 5.15e+01 angle pdb=" N GLY B 240 " pdb=" CA GLY B 240 " pdb=" C GLY B 240 " ideal model delta sigma weight residual 114.69 106.29 8.40 1.19e+00 7.06e-01 4.99e+01 angle pdb=" C ILE A1189 " pdb=" CA ILE A1189 " pdb=" CB ILE A1189 " ideal model delta sigma weight residual 110.88 117.14 -6.26 9.80e-01 1.04e+00 4.08e+01 angle pdb=" C TRP G 661 " pdb=" N GLY G 662 " pdb=" CA GLY G 662 " ideal model delta sigma weight residual 119.94 126.78 -6.84 1.09e+00 8.42e-01 3.94e+01 angle pdb=" CB GLU G1309 " pdb=" CG GLU G1309 " pdb=" CD GLU G1309 " ideal model delta sigma weight residual 112.60 123.20 -10.60 1.70e+00 3.46e-01 3.89e+01 ... (remaining 40931 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.67: 16519 17.67 - 35.34: 1372 35.34 - 53.01: 255 53.01 - 70.68: 58 70.68 - 88.35: 44 Dihedral angle restraints: 18248 sinusoidal: 7339 harmonic: 10909 Sorted by residual: dihedral pdb=" CB CYS A1246 " pdb=" SG CYS A1246 " pdb=" SG CYS A1327 " pdb=" CB CYS A1327 " ideal model delta sinusoidal sigma weight residual 93.00 17.54 75.46 1 1.00e+01 1.00e-02 7.19e+01 dihedral pdb=" CA ASP G 974 " pdb=" C ASP G 974 " pdb=" N LYS G 975 " pdb=" CA LYS G 975 " ideal model delta harmonic sigma weight residual 180.00 154.46 25.54 0 5.00e+00 4.00e-02 2.61e+01 dihedral pdb=" CA PHE A 896 " pdb=" C PHE A 896 " pdb=" N SER A 897 " pdb=" CA SER A 897 " ideal model delta harmonic sigma weight residual 180.00 155.30 24.70 0 5.00e+00 4.00e-02 2.44e+01 ... (remaining 18245 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.061: 2172 0.061 - 0.122: 1694 0.122 - 0.183: 611 0.183 - 0.244: 109 0.244 - 0.306: 16 Chirality restraints: 4602 Sorted by residual: chirality pdb=" CA SER B 235 " pdb=" N SER B 235 " pdb=" C SER B 235 " pdb=" CB SER B 235 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.34e+00 chirality pdb=" CA ILE G1751 " pdb=" N ILE G1751 " pdb=" C ILE G1751 " pdb=" CB ILE G1751 " both_signs ideal model delta sigma weight residual False 2.43 2.73 -0.29 2.00e-01 2.50e+01 2.14e+00 chirality pdb=" CA ILE A1403 " pdb=" N ILE A1403 " pdb=" C ILE A1403 " pdb=" CB ILE A1403 " both_signs ideal model delta sigma weight residual False 2.43 2.72 -0.29 2.00e-01 2.50e+01 2.13e+00 ... (remaining 4599 not shown) Planarity restraints: 5285 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' FMN G2101 " 0.019 2.00e-02 2.50e+03 3.63e-02 5.94e+01 pdb=" C10 FMN G2101 " 0.026 2.00e-02 2.50e+03 pdb=" C2 FMN G2101 " -0.050 2.00e-02 2.50e+03 pdb=" C4 FMN G2101 " -0.013 2.00e-02 2.50e+03 pdb=" C4A FMN G2101 " 0.040 2.00e-02 2.50e+03 pdb=" C5A FMN G2101 " 0.060 2.00e-02 2.50e+03 pdb=" C6 FMN G2101 " 0.024 2.00e-02 2.50e+03 pdb=" C7 FMN G2101 " -0.013 2.00e-02 2.50e+03 pdb=" C7M FMN G2101 " -0.069 2.00e-02 2.50e+03 pdb=" C8 FMN G2101 " -0.031 2.00e-02 2.50e+03 pdb=" C8M FMN G2101 " -0.027 2.00e-02 2.50e+03 pdb=" C9 FMN G2101 " -0.003 2.00e-02 2.50e+03 pdb=" C9A FMN G2101 " 0.041 2.00e-02 2.50e+03 pdb=" N1 FMN G2101 " -0.016 2.00e-02 2.50e+03 pdb=" N10 FMN G2101 " 0.039 2.00e-02 2.50e+03 pdb=" N3 FMN G2101 " -0.038 2.00e-02 2.50e+03 pdb=" N5 FMN G2101 " 0.043 2.00e-02 2.50e+03 pdb=" O2 FMN G2101 " -0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 722 " 0.074 2.00e-02 2.50e+03 3.82e-02 2.92e+01 pdb=" CG TYR A 722 " -0.054 2.00e-02 2.50e+03 pdb=" CD1 TYR A 722 " -0.030 2.00e-02 2.50e+03 pdb=" CD2 TYR A 722 " -0.018 2.00e-02 2.50e+03 pdb=" CE1 TYR A 722 " -0.010 2.00e-02 2.50e+03 pdb=" CE2 TYR A 722 " -0.018 2.00e-02 2.50e+03 pdb=" CZ TYR A 722 " 0.024 2.00e-02 2.50e+03 pdb=" OH TYR A 722 " 0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A1529 " 0.068 2.00e-02 2.50e+03 3.52e-02 2.48e+01 pdb=" CG TYR A1529 " -0.047 2.00e-02 2.50e+03 pdb=" CD1 TYR A1529 " -0.014 2.00e-02 2.50e+03 pdb=" CD2 TYR A1529 " -0.031 2.00e-02 2.50e+03 pdb=" CE1 TYR A1529 " -0.022 2.00e-02 2.50e+03 pdb=" CE2 TYR A1529 " -0.006 2.00e-02 2.50e+03 pdb=" CZ TYR A1529 " 0.016 2.00e-02 2.50e+03 pdb=" OH TYR A1529 " 0.035 2.00e-02 2.50e+03 ... (remaining 5282 not shown) Histogram of nonbonded interaction distances: 2.14 - 2.69: 711 2.69 - 3.25: 28877 3.25 - 3.80: 46398 3.80 - 4.35: 65492 4.35 - 4.90: 106406 Nonbonded interactions: 247884 Sorted by model distance: nonbonded pdb=" OD1 ASP G 287 " pdb=" OG SER G 291 " model vdw 2.142 3.040 nonbonded pdb=" O LEU B 221 " pdb=" OG SER B 225 " model vdw 2.213 3.040 nonbonded pdb=" OE1 GLU G1811 " pdb=" OH TYR G2010 " model vdw 2.223 3.040 nonbonded pdb=" OH TYR G 615 " pdb=" OD1 ASP G1075 " model vdw 2.240 3.040 nonbonded pdb=" O LYS G 355 " pdb=" OG SER G 358 " model vdw 2.248 3.040 ... (remaining 247879 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.010 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.510 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 0.530 Check model and map are aligned: 0.100 Set scattering table: 0.080 Process input model: 33.140 Find NCS groups from input model: 0.280 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:6.960 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 42.710 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8578 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 : 0.013 0.184 30223 Z= 1.002 Angle : 1.823 19.046 40938 Z= 1.340 Chirality : 0.088 0.306 4602 Planarity : 0.007 0.038 5285 Dihedral : 14.420 88.350 11219 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 3.28 Ramachandran Plot: Outliers : 0.27 % Allowed : 4.52 % Favored : 95.21 % Rotamer: Outliers : 0.25 % Allowed : 3.21 % Favored : 96.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -2.78 (0.12), residues: 3760 helix: -2.33 (0.10), residues: 1664 sheet: -1.39 (0.20), residues: 500 loop : -1.19 (0.14), residues: 1596 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.002 ARG A 396 TYR 0.074 0.008 TYR A 722 PHE 0.054 0.007 PHE G1300 TRP 0.051 0.009 TRP G1449 HIS 0.015 0.004 HIS G1564 Details of bonding type rmsd covalent geometry : bond 0.01340 (30222) covalent geometry : angle 1.81964 (40936) SS BOND : bond 0.18385 ( 1) SS BOND : angle 16.54408 ( 2) hydrogen bonds : bond 0.20648 ( 1503) hydrogen bonds : angle 8.55991 ( 4209) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 395 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 387 time to evaluate : 1.234 Fit side-chains revert: symmetry clash REVERT: A 16 GLU cc_start: 0.8926 (tp30) cc_final: 0.8396 (tp30) REVERT: A 340 ARG cc_start: 0.6764 (mmt180) cc_final: 0.6233 (mpt180) REVERT: A 364 GLU cc_start: 0.5576 (tt0) cc_final: 0.5361 (tt0) REVERT: A 529 MET cc_start: 0.8806 (mmp) cc_final: 0.8236 (mmp) REVERT: A 537 LYS cc_start: 0.7557 (tptt) cc_final: 0.7336 (mttm) REVERT: A 612 GLU cc_start: 0.8289 (tp30) cc_final: 0.7978 (tp30) REVERT: A 944 ARG cc_start: 0.8605 (ttm110) cc_final: 0.8395 (ttp80) REVERT: A 1162 GLU cc_start: 0.7960 (mp0) cc_final: 0.7346 (mp0) REVERT: A 1180 ARG cc_start: 0.7269 (mpt180) cc_final: 0.6799 (mpt90) REVERT: A 1260 MET cc_start: 0.9154 (ptp) cc_final: 0.8913 (ptm) REVERT: A 1496 GLU cc_start: 0.6696 (tt0) cc_final: 0.6462 (tt0) REVERT: B 168 MET cc_start: 0.6459 (mmm) cc_final: 0.5996 (tpp) REVERT: B 179 LYS cc_start: 0.8313 (mppt) cc_final: 0.7739 (mptt) REVERT: B 183 GLN cc_start: 0.8311 (tp-100) cc_final: 0.7908 (tp40) REVERT: B 192 LYS cc_start: 0.8280 (pptt) cc_final: 0.7851 (ptmt) REVERT: B 237 MET cc_start: 0.7951 (OUTLIER) cc_final: 0.7454 (tpp) REVERT: B 261 GLN cc_start: 0.7962 (mt0) cc_final: 0.7541 (mt0) REVERT: B 271 ASN cc_start: 0.8370 (m110) cc_final: 0.8042 (m-40) REVERT: G 64 PHE cc_start: 0.8347 (t80) cc_final: 0.7984 (t80) REVERT: G 81 ASP cc_start: 0.7600 (m-30) cc_final: 0.7241 (m-30) REVERT: G 132 MET cc_start: 0.8609 (mmp) cc_final: 0.8216 (mpm) REVERT: G 217 GLU cc_start: 0.8342 (tp30) cc_final: 0.7867 (tp30) REVERT: G 221 ASN cc_start: 0.8470 (m110) cc_final: 0.7946 (m110) REVERT: G 325 GLU cc_start: 0.8530 (tp30) cc_final: 0.8076 (tp30) REVERT: G 329 GLU cc_start: 0.8147 (mt-10) cc_final: 0.7861 (mt-10) REVERT: G 387 TYR cc_start: 0.8318 (t80) cc_final: 0.7928 (t80) REVERT: G 447 ASN cc_start: 0.8350 (t0) cc_final: 0.7577 (p0) REVERT: G 553 ASN cc_start: 0.8168 (m110) cc_final: 0.7948 (m-40) REVERT: G 881 VAL cc_start: 0.8911 (t) cc_final: 0.8703 (t) REVERT: G 1309 GLU cc_start: 0.7011 (mm-30) cc_final: 0.6780 (mm-30) REVERT: G 1401 LYS cc_start: 0.8144 (pptt) cc_final: 0.7816 (pmtt) REVERT: G 1500 GLU cc_start: 0.8242 (tm-30) cc_final: 0.7965 (tm-30) REVERT: G 1673 GLU cc_start: 0.8094 (pm20) cc_final: 0.7864 (pm20) REVERT: G 1784 MET cc_start: 0.8730 (tmm) cc_final: 0.8292 (tmt) REVERT: G 1962 ARG cc_start: 0.6707 (tmt-80) cc_final: 0.6437 (tmt-80) REVERT: G 2015 THR cc_start: 0.8505 (m) cc_final: 0.8261 (p) outliers start: 8 outliers final: 4 residues processed: 393 average time/residue: 0.9363 time to fit residues: 418.3723 Evaluate side-chains 272 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 267 time to evaluate : 1.152 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1022 THR Chi-restraints excluded: chain A residue 1096 SER Chi-restraints excluded: chain A residue 1327 CYS Chi-restraints excluded: chain B residue 237 MET Chi-restraints excluded: chain G residue 1381 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 376 random chunks: chunk 197 optimal weight: 1.9990 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 1.9990 chunk 132 optimal weight: 2.9990 chunk 261 optimal weight: 1.9990 chunk 248 optimal weight: 2.9990 chunk 207 optimal weight: 1.9990 chunk 155 optimal weight: 8.9990 chunk 244 optimal weight: 9.9990 chunk 183 optimal weight: 5.9990 chunk 298 optimal weight: 7.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 379 ASN A 524 GLN A 989 GLN A1380 GLN A1494 HIS A1495 ASN A1563 HIS A1780 ASN A1877 GLN ** B 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 93 ASN G 102 HIS G 221 ASN G 346 GLN G 354 ASN G 440 ASN G 715 GLN G 718 ASN G 747 HIS G 908 ASN G 993 GLN G1178 GLN G1217 ASN G1241 ASN G1341 ASN G1399 ASN G1595 ASN G1851 ASN G1890 ASN G1897 GLN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.108323 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3024 r_free = 0.3024 target = 0.080205 restraints weight = 52863.863| |-----------------------------------------------------------------------------| r_work (start): 0.3010 rms_B_bonded: 1.92 r_work: 0.2866 rms_B_bonded: 2.29 restraints_weight: 0.5000 r_work: 0.2752 rms_B_bonded: 3.72 restraints_weight: 0.2500 r_work (final): 0.2752 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8503 moved from start: 0.1419 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 30223 Z= 0.145 Angle : 0.576 11.897 40938 Z= 0.309 Chirality : 0.044 0.184 4602 Planarity : 0.004 0.031 5285 Dihedral : 5.012 58.320 4036 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 4.92 Ramachandran Plot: Outliers : 0.08 % Allowed : 1.68 % Favored : 98.24 % Rotamer: Outliers : 1.36 % Allowed : 8.66 % Favored : 89.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.14 (0.13), residues: 3760 helix: 0.51 (0.12), residues: 1679 sheet: -0.86 (0.20), residues: 532 loop : -0.31 (0.16), residues: 1549 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG G1881 TYR 0.017 0.002 TYR A 417 PHE 0.025 0.002 PHE A 35 TRP 0.020 0.001 TRP G 661 HIS 0.010 0.001 HIS A1689 Details of bonding type rmsd covalent geometry : bond 0.00325 (30222) covalent geometry : angle 0.57438 (40936) SS BOND : bond 0.00970 ( 1) SS BOND : angle 5.23673 ( 2) hydrogen bonds : bond 0.04807 ( 1503) hydrogen bonds : angle 5.18464 ( 4209) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 331 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 287 time to evaluate : 1.311 Fit side-chains revert: symmetry clash REVERT: A 16 GLU cc_start: 0.8510 (tp30) cc_final: 0.8174 (tp30) REVERT: A 59 ARG cc_start: 0.7880 (ptp-110) cc_final: 0.7653 (mtp85) REVERT: A 340 ARG cc_start: 0.6822 (mmt180) cc_final: 0.6266 (mmt180) REVERT: A 612 GLU cc_start: 0.8029 (tp30) cc_final: 0.7525 (tp30) REVERT: A 1044 GLU cc_start: 0.8222 (OUTLIER) cc_final: 0.7912 (pm20) REVERT: A 1162 GLU cc_start: 0.7571 (mp0) cc_final: 0.7247 (mp0) REVERT: A 1180 ARG cc_start: 0.7048 (mpt180) cc_final: 0.6235 (mpt90) REVERT: A 1260 MET cc_start: 0.9101 (ptp) cc_final: 0.8832 (ptm) REVERT: A 1491 ARG cc_start: 0.8439 (OUTLIER) cc_final: 0.7930 (tmt170) REVERT: A 1496 GLU cc_start: 0.6263 (tt0) cc_final: 0.5843 (tt0) REVERT: B 168 MET cc_start: 0.5930 (mmm) cc_final: 0.5626 (tpp) REVERT: B 183 GLN cc_start: 0.8234 (tp-100) cc_final: 0.8018 (tp40) REVERT: B 193 GLU cc_start: 0.7626 (tp30) cc_final: 0.7077 (tm-30) REVERT: B 202 GLU cc_start: 0.7496 (pm20) cc_final: 0.6840 (pm20) REVERT: B 224 GLN cc_start: 0.8111 (mm-40) cc_final: 0.7815 (mm-40) REVERT: B 237 MET cc_start: 0.8481 (mmp) cc_final: 0.8236 (mmp) REVERT: B 261 GLN cc_start: 0.7684 (mt0) cc_final: 0.7310 (mt0) REVERT: B 271 ASN cc_start: 0.7840 (m110) cc_final: 0.7439 (m-40) REVERT: B 272 GLU cc_start: 0.7793 (tt0) cc_final: 0.7591 (tt0) REVERT: G 81 ASP cc_start: 0.7578 (m-30) cc_final: 0.7262 (m-30) REVERT: G 97 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.7536 (pt0) REVERT: G 111 GLU cc_start: 0.7933 (mt-10) cc_final: 0.7691 (mt-10) REVERT: G 132 MET cc_start: 0.8230 (mmp) cc_final: 0.7811 (mpm) REVERT: G 167 ASP cc_start: 0.8240 (OUTLIER) cc_final: 0.7872 (p0) REVERT: G 325 GLU cc_start: 0.8431 (tp30) cc_final: 0.7848 (tp30) REVERT: G 387 TYR cc_start: 0.8246 (t80) cc_final: 0.7916 (t80) REVERT: G 442 ASP cc_start: 0.7730 (m-30) cc_final: 0.7524 (m-30) REVERT: G 447 ASN cc_start: 0.8333 (t0) cc_final: 0.7724 (p0) REVERT: G 696 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7905 (mp0) REVERT: G 1309 GLU cc_start: 0.6639 (mm-30) cc_final: 0.6382 (mm-30) REVERT: G 1673 GLU cc_start: 0.7539 (pm20) cc_final: 0.7336 (pm20) outliers start: 44 outliers final: 12 residues processed: 314 average time/residue: 0.8733 time to fit residues: 316.2097 Evaluate side-chains 269 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 252 time to evaluate : 1.248 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 674 LYS Chi-restraints excluded: chain A residue 946 GLU Chi-restraints excluded: chain A residue 1044 GLU Chi-restraints excluded: chain A residue 1096 SER Chi-restraints excluded: chain A residue 1179 LEU Chi-restraints excluded: chain A residue 1333 ASP Chi-restraints excluded: chain A residue 1395 LYS Chi-restraints excluded: chain A residue 1491 ARG Chi-restraints excluded: chain B residue 145 VAL Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain G residue 630 MET Chi-restraints excluded: chain G residue 696 GLU Chi-restraints excluded: chain G residue 827 VAL Chi-restraints excluded: chain G residue 850 MET Chi-restraints excluded: chain G residue 1381 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 376 random chunks: chunk 61 optimal weight: 7.9990 chunk 143 optimal weight: 6.9990 chunk 292 optimal weight: 0.0030 chunk 216 optimal weight: 9.9990 chunk 341 optimal weight: 6.9990 chunk 351 optimal weight: 9.9990 chunk 93 optimal weight: 2.9990 chunk 236 optimal weight: 6.9990 chunk 201 optimal weight: 8.9990 chunk 333 optimal weight: 9.9990 chunk 361 optimal weight: 20.0000 overall best weight: 4.7998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 758 ASN A1494 HIS A1806 GLN ** B 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 221 ASN G 650 ASN G1399 ASN G1421 ASN ** G1564 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3485 r_free = 0.3485 target = 0.107343 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2993 r_free = 0.2993 target = 0.078669 restraints weight = 53411.169| |-----------------------------------------------------------------------------| r_work (start): 0.2982 rms_B_bonded: 1.97 r_work: 0.2848 rms_B_bonded: 2.35 restraints_weight: 0.5000 r_work: 0.2733 rms_B_bonded: 3.82 restraints_weight: 0.2500 r_work (final): 0.2733 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8517 moved from start: 0.1697 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 30223 Z= 0.227 Angle : 0.600 11.671 40938 Z= 0.315 Chirality : 0.045 0.190 4602 Planarity : 0.004 0.037 5285 Dihedral : 4.820 59.623 4031 Min Nonbonded Distance : 2.512 Molprobity Statistics. All-atom Clashscore : 5.39 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.71 % Favored : 97.23 % Rotamer: Outliers : 2.19 % Allowed : 10.05 % Favored : 87.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.46 (0.13), residues: 3760 helix: 1.12 (0.12), residues: 1694 sheet: -0.67 (0.20), residues: 534 loop : -0.12 (0.16), residues: 1532 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG G1956 TYR 0.020 0.002 TYR A 722 PHE 0.024 0.002 PHE G 28 TRP 0.015 0.002 TRP G 865 HIS 0.010 0.001 HIS A1689 Details of bonding type rmsd covalent geometry : bond 0.00536 (30222) covalent geometry : angle 0.59594 (40936) SS BOND : bond 0.03442 ( 1) SS BOND : angle 10.23672 ( 2) hydrogen bonds : bond 0.04644 ( 1503) hydrogen bonds : angle 4.98259 ( 4209) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 331 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 260 time to evaluate : 1.262 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7582 (tpt) cc_final: 0.7047 (tpt) REVERT: A 16 GLU cc_start: 0.8472 (tp30) cc_final: 0.8102 (tp30) REVERT: A 20 TYR cc_start: 0.8480 (m-80) cc_final: 0.8249 (m-80) REVERT: A 56 MET cc_start: 0.8446 (mtm) cc_final: 0.8235 (mtm) REVERT: A 59 ARG cc_start: 0.7918 (ptp-110) cc_final: 0.7678 (mtp85) REVERT: A 340 ARG cc_start: 0.6663 (mmt180) cc_final: 0.5749 (mmt180) REVERT: A 517 GLU cc_start: 0.7237 (OUTLIER) cc_final: 0.6929 (mm-30) REVERT: A 529 MET cc_start: 0.8931 (mmp) cc_final: 0.8682 (mmp) REVERT: A 612 GLU cc_start: 0.8175 (tp30) cc_final: 0.7741 (tp30) REVERT: A 944 ARG cc_start: 0.8575 (OUTLIER) cc_final: 0.8274 (ttp80) REVERT: A 1044 GLU cc_start: 0.8234 (OUTLIER) cc_final: 0.7995 (pm20) REVERT: A 1159 GLU cc_start: 0.7962 (mp0) cc_final: 0.7552 (pm20) REVERT: A 1162 GLU cc_start: 0.7543 (mp0) cc_final: 0.7166 (mp0) REVERT: A 1180 ARG cc_start: 0.7034 (mpt180) cc_final: 0.6255 (mpt90) REVERT: A 1260 MET cc_start: 0.9222 (ptp) cc_final: 0.8944 (ptm) REVERT: A 1712 GLU cc_start: 0.8384 (mt-10) cc_final: 0.8146 (mt-10) REVERT: B 168 MET cc_start: 0.5993 (mmm) cc_final: 0.5642 (tpp) REVERT: B 183 GLN cc_start: 0.8250 (tp-100) cc_final: 0.8024 (tp40) REVERT: B 193 GLU cc_start: 0.7612 (tp30) cc_final: 0.7206 (tm-30) REVERT: B 202 GLU cc_start: 0.7523 (pm20) cc_final: 0.6746 (pm20) REVERT: B 261 GLN cc_start: 0.7748 (mt0) cc_final: 0.7443 (mt0) REVERT: G 81 ASP cc_start: 0.7614 (m-30) cc_final: 0.7289 (m-30) REVERT: G 97 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.7321 (pt0) REVERT: G 132 MET cc_start: 0.8218 (mmp) cc_final: 0.7888 (mpm) REVERT: G 167 ASP cc_start: 0.8215 (OUTLIER) cc_final: 0.7839 (p0) REVERT: G 325 GLU cc_start: 0.8436 (tp30) cc_final: 0.7958 (tp30) REVERT: G 329 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7512 (mt-10) REVERT: G 387 TYR cc_start: 0.8370 (t80) cc_final: 0.7951 (t80) REVERT: G 696 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7705 (mp0) REVERT: G 831 LYS cc_start: 0.8617 (OUTLIER) cc_final: 0.8345 (mtmm) REVERT: G 1309 GLU cc_start: 0.6565 (mm-30) cc_final: 0.6327 (mm-30) REVERT: G 1319 MET cc_start: 0.8798 (ttt) cc_final: 0.8555 (ttt) REVERT: G 1784 MET cc_start: 0.9085 (OUTLIER) cc_final: 0.8794 (tmt) REVERT: G 1801 ASP cc_start: 0.7656 (OUTLIER) cc_final: 0.7324 (p0) outliers start: 71 outliers final: 22 residues processed: 309 average time/residue: 0.8538 time to fit residues: 304.4931 Evaluate side-chains 280 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 249 time to evaluate : 1.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain A residue 944 ARG Chi-restraints excluded: chain A residue 946 GLU Chi-restraints excluded: chain A residue 1044 GLU Chi-restraints excluded: chain A residue 1179 LEU Chi-restraints excluded: chain A residue 1284 SER Chi-restraints excluded: chain A residue 1333 ASP Chi-restraints excluded: chain A residue 1395 LYS Chi-restraints excluded: chain A residue 1677 VAL Chi-restraints excluded: chain B residue 145 VAL Chi-restraints excluded: chain G residue 33 LEU Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain G residue 328 LEU Chi-restraints excluded: chain G residue 334 VAL Chi-restraints excluded: chain G residue 510 SER Chi-restraints excluded: chain G residue 630 MET Chi-restraints excluded: chain G residue 658 MET Chi-restraints excluded: chain G residue 696 GLU Chi-restraints excluded: chain G residue 827 VAL Chi-restraints excluded: chain G residue 831 LYS Chi-restraints excluded: chain G residue 850 MET Chi-restraints excluded: chain G residue 880 LEU Chi-restraints excluded: chain G residue 1381 VAL Chi-restraints excluded: chain G residue 1586 SER Chi-restraints excluded: chain G residue 1623 LYS Chi-restraints excluded: chain G residue 1760 THR Chi-restraints excluded: chain G residue 1784 MET Chi-restraints excluded: chain G residue 1801 ASP Chi-restraints excluded: chain G residue 1904 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 376 random chunks: chunk 188 optimal weight: 6.9990 chunk 200 optimal weight: 6.9990 chunk 194 optimal weight: 6.9990 chunk 314 optimal weight: 0.2980 chunk 68 optimal weight: 5.9990 chunk 247 optimal weight: 9.9990 chunk 276 optimal weight: 8.9990 chunk 93 optimal weight: 5.9990 chunk 7 optimal weight: 2.9990 chunk 358 optimal weight: 10.0000 chunk 92 optimal weight: 2.9990 overall best weight: 3.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 21 GLN A1494 HIS A1495 ASN G 418 ASN G 752 GLN G1367 GLN G1399 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3496 r_free = 0.3496 target = 0.108075 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3005 r_free = 0.3005 target = 0.079450 restraints weight = 53119.415| |-----------------------------------------------------------------------------| r_work (start): 0.2994 rms_B_bonded: 2.00 r_work: 0.2865 rms_B_bonded: 2.36 restraints_weight: 0.5000 r_work: 0.2750 rms_B_bonded: 3.83 restraints_weight: 0.2500 r_work (final): 0.2750 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8503 moved from start: 0.1859 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 30223 Z= 0.182 Angle : 0.550 10.395 40938 Z= 0.289 Chirality : 0.044 0.170 4602 Planarity : 0.004 0.037 5285 Dihedral : 4.669 59.282 4030 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 5.33 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.42 % Favored : 97.55 % Rotamer: Outliers : 2.28 % Allowed : 11.28 % Favored : 86.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.76 (0.14), residues: 3760 helix: 1.41 (0.13), residues: 1686 sheet: -0.54 (0.21), residues: 528 loop : 0.00 (0.16), residues: 1546 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 632 TYR 0.016 0.002 TYR A 722 PHE 0.024 0.002 PHE G 28 TRP 0.014 0.001 TRP G 661 HIS 0.008 0.001 HIS A1689 Details of bonding type rmsd covalent geometry : bond 0.00425 (30222) covalent geometry : angle 0.54741 (40936) SS BOND : bond 0.02330 ( 1) SS BOND : angle 7.58591 ( 2) hydrogen bonds : bond 0.04242 ( 1503) hydrogen bonds : angle 4.83897 ( 4209) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 328 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 254 time to evaluate : 1.137 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 GLU cc_start: 0.8431 (tp30) cc_final: 0.8100 (tp30) REVERT: A 20 TYR cc_start: 0.8432 (m-80) cc_final: 0.8200 (m-80) REVERT: A 56 MET cc_start: 0.8443 (mtm) cc_final: 0.8233 (mtm) REVERT: A 340 ARG cc_start: 0.6682 (mmt180) cc_final: 0.5783 (mmt180) REVERT: A 517 GLU cc_start: 0.7216 (OUTLIER) cc_final: 0.6868 (mm-30) REVERT: A 529 MET cc_start: 0.8930 (mmp) cc_final: 0.8710 (mmp) REVERT: A 612 GLU cc_start: 0.8159 (tp30) cc_final: 0.7749 (tp30) REVERT: A 944 ARG cc_start: 0.8584 (OUTLIER) cc_final: 0.8310 (ttp80) REVERT: A 1044 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7846 (pm20) REVERT: A 1159 GLU cc_start: 0.8038 (mp0) cc_final: 0.7671 (pm20) REVERT: A 1162 GLU cc_start: 0.7481 (mp0) cc_final: 0.7124 (mp0) REVERT: A 1180 ARG cc_start: 0.7207 (mpt180) cc_final: 0.6416 (mpt90) REVERT: A 1260 MET cc_start: 0.9176 (ptp) cc_final: 0.8957 (ptm) REVERT: A 1491 ARG cc_start: 0.8453 (tpt90) cc_final: 0.7772 (tpp80) REVERT: A 1498 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7009 (tm-30) REVERT: A 1806 GLN cc_start: 0.7048 (tt0) cc_final: 0.6741 (tp40) REVERT: B 143 GLU cc_start: 0.7570 (tt0) cc_final: 0.7330 (tm-30) REVERT: B 168 MET cc_start: 0.6034 (mmm) cc_final: 0.5679 (tpp) REVERT: B 183 GLN cc_start: 0.8275 (tp-100) cc_final: 0.8051 (tp40) REVERT: B 193 GLU cc_start: 0.7541 (tp30) cc_final: 0.7238 (tm-30) REVERT: B 194 PHE cc_start: 0.8031 (m-10) cc_final: 0.7582 (m-10) REVERT: B 202 GLU cc_start: 0.7413 (pm20) cc_final: 0.6662 (pm20) REVERT: G 67 TYR cc_start: 0.8184 (t80) cc_final: 0.7575 (t80) REVERT: G 81 ASP cc_start: 0.7497 (m-30) cc_final: 0.7173 (m-30) REVERT: G 97 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.7300 (pt0) REVERT: G 132 MET cc_start: 0.8198 (mmp) cc_final: 0.7761 (mpm) REVERT: G 167 ASP cc_start: 0.8189 (OUTLIER) cc_final: 0.7820 (p0) REVERT: G 325 GLU cc_start: 0.8515 (tp30) cc_final: 0.8006 (tp30) REVERT: G 329 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7508 (mt-10) REVERT: G 387 TYR cc_start: 0.8383 (t80) cc_final: 0.7945 (t80) REVERT: G 1309 GLU cc_start: 0.6560 (mm-30) cc_final: 0.6336 (mm-30) REVERT: G 1319 MET cc_start: 0.8788 (ttt) cc_final: 0.8557 (ttt) REVERT: G 1467 GLU cc_start: 0.8353 (OUTLIER) cc_final: 0.8131 (mp0) REVERT: G 1784 MET cc_start: 0.9104 (OUTLIER) cc_final: 0.8778 (tmt) REVERT: G 1801 ASP cc_start: 0.7601 (OUTLIER) cc_final: 0.7264 (p0) REVERT: G 1849 ARG cc_start: 0.6449 (ttp-110) cc_final: 0.6205 (ptm160) outliers start: 74 outliers final: 31 residues processed: 308 average time/residue: 0.8222 time to fit residues: 293.7077 Evaluate side-chains 286 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 246 time to evaluate : 1.127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain A residue 944 ARG Chi-restraints excluded: chain A residue 1022 THR Chi-restraints excluded: chain A residue 1044 GLU Chi-restraints excluded: chain A residue 1096 SER Chi-restraints excluded: chain A residue 1179 LEU Chi-restraints excluded: chain A residue 1284 SER Chi-restraints excluded: chain A residue 1333 ASP Chi-restraints excluded: chain A residue 1395 LYS Chi-restraints excluded: chain A residue 1498 GLU Chi-restraints excluded: chain A residue 1677 VAL Chi-restraints excluded: chain A residue 1776 ILE Chi-restraints excluded: chain B residue 145 VAL Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain G residue 22 VAL Chi-restraints excluded: chain G residue 33 LEU Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain G residue 334 VAL Chi-restraints excluded: chain G residue 418 ASN Chi-restraints excluded: chain G residue 447 ASN Chi-restraints excluded: chain G residue 510 SER Chi-restraints excluded: chain G residue 630 MET Chi-restraints excluded: chain G residue 658 MET Chi-restraints excluded: chain G residue 827 VAL Chi-restraints excluded: chain G residue 850 MET Chi-restraints excluded: chain G residue 880 LEU Chi-restraints excluded: chain G residue 1348 LEU Chi-restraints excluded: chain G residue 1381 VAL Chi-restraints excluded: chain G residue 1467 GLU Chi-restraints excluded: chain G residue 1585 SER Chi-restraints excluded: chain G residue 1616 VAL Chi-restraints excluded: chain G residue 1623 LYS Chi-restraints excluded: chain G residue 1760 THR Chi-restraints excluded: chain G residue 1784 MET Chi-restraints excluded: chain G residue 1801 ASP Chi-restraints excluded: chain G residue 1904 LEU Chi-restraints excluded: chain G residue 1936 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 376 random chunks: chunk 203 optimal weight: 6.9990 chunk 240 optimal weight: 4.9990 chunk 197 optimal weight: 0.8980 chunk 334 optimal weight: 8.9990 chunk 28 optimal weight: 5.9990 chunk 222 optimal weight: 10.0000 chunk 97 optimal weight: 7.9990 chunk 321 optimal weight: 5.9990 chunk 277 optimal weight: 7.9990 chunk 68 optimal weight: 7.9990 chunk 108 optimal weight: 6.9990 overall best weight: 4.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 21 GLN A1494 HIS A1783 ASN B 261 GLN ** G 418 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 430 HIS G1355 ASN G1399 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.107120 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2997 r_free = 0.2997 target = 0.078866 restraints weight = 53328.546| |-----------------------------------------------------------------------------| r_work (start): 0.2986 rms_B_bonded: 1.97 r_work: 0.2855 rms_B_bonded: 2.33 restraints_weight: 0.5000 r_work: 0.2736 rms_B_bonded: 3.88 restraints_weight: 0.2500 r_work (final): 0.2736 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8517 moved from start: 0.1939 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.075 30223 Z= 0.232 Angle : 0.583 10.881 40938 Z= 0.305 Chirality : 0.045 0.184 4602 Planarity : 0.004 0.037 5285 Dihedral : 4.755 59.909 4030 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.74 % Favored : 97.21 % Rotamer: Outliers : 2.22 % Allowed : 12.33 % Favored : 85.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.72 (0.14), residues: 3760 helix: 1.34 (0.13), residues: 1692 sheet: -0.49 (0.21), residues: 516 loop : -0.01 (0.16), residues: 1552 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG A 709 TYR 0.019 0.002 TYR A 722 PHE 0.026 0.002 PHE G 28 TRP 0.015 0.002 TRP G 865 HIS 0.009 0.001 HIS A1689 Details of bonding type rmsd covalent geometry : bond 0.00548 (30222) covalent geometry : angle 0.58019 (40936) SS BOND : bond 0.03444 ( 1) SS BOND : angle 7.77753 ( 2) hydrogen bonds : bond 0.04455 ( 1503) hydrogen bonds : angle 4.89250 ( 4209) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 321 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 249 time to evaluate : 1.238 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 GLU cc_start: 0.8458 (tp30) cc_final: 0.8106 (tp30) REVERT: A 20 TYR cc_start: 0.8432 (m-80) cc_final: 0.8201 (m-80) REVERT: A 56 MET cc_start: 0.8506 (mtm) cc_final: 0.8278 (mtm) REVERT: A 340 ARG cc_start: 0.6732 (mmt180) cc_final: 0.5867 (mmt180) REVERT: A 517 GLU cc_start: 0.7174 (OUTLIER) cc_final: 0.6816 (mm-30) REVERT: A 612 GLU cc_start: 0.8155 (tp30) cc_final: 0.7760 (tp30) REVERT: A 944 ARG cc_start: 0.8584 (OUTLIER) cc_final: 0.8305 (ttp80) REVERT: A 958 SER cc_start: 0.8348 (OUTLIER) cc_final: 0.7990 (m) REVERT: A 1044 GLU cc_start: 0.8204 (OUTLIER) cc_final: 0.7928 (pm20) REVERT: A 1159 GLU cc_start: 0.8077 (mp0) cc_final: 0.7690 (pm20) REVERT: A 1162 GLU cc_start: 0.7545 (mp0) cc_final: 0.7154 (mp0) REVERT: A 1180 ARG cc_start: 0.7149 (mpt180) cc_final: 0.6345 (mpt90) REVERT: A 1209 ASP cc_start: 0.8513 (t70) cc_final: 0.8208 (t70) REVERT: A 1298 ILE cc_start: 0.9134 (OUTLIER) cc_final: 0.8644 (tp) REVERT: A 1491 ARG cc_start: 0.8446 (tpt90) cc_final: 0.7788 (tpp80) REVERT: A 1498 GLU cc_start: 0.8028 (OUTLIER) cc_final: 0.7061 (tm-30) REVERT: A 1806 GLN cc_start: 0.6964 (tt0) cc_final: 0.6679 (tp40) REVERT: B 143 GLU cc_start: 0.7582 (tt0) cc_final: 0.7351 (tm-30) REVERT: B 168 MET cc_start: 0.6022 (mmm) cc_final: 0.5634 (tpp) REVERT: B 193 GLU cc_start: 0.7635 (tp30) cc_final: 0.7294 (tm-30) REVERT: B 194 PHE cc_start: 0.8105 (m-10) cc_final: 0.7681 (m-10) REVERT: G 67 TYR cc_start: 0.8168 (t80) cc_final: 0.7559 (t80) REVERT: G 81 ASP cc_start: 0.7531 (m-30) cc_final: 0.7203 (m-30) REVERT: G 97 GLU cc_start: 0.7666 (OUTLIER) cc_final: 0.7308 (pt0) REVERT: G 132 MET cc_start: 0.8192 (mmp) cc_final: 0.7802 (mpm) REVERT: G 167 ASP cc_start: 0.8216 (p0) cc_final: 0.7832 (p0) REVERT: G 325 GLU cc_start: 0.8527 (tp30) cc_final: 0.7992 (tp30) REVERT: G 329 GLU cc_start: 0.7801 (mt-10) cc_final: 0.7418 (mt-10) REVERT: G 387 TYR cc_start: 0.8387 (t80) cc_final: 0.7991 (t80) REVERT: G 696 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7658 (mp0) REVERT: G 1309 GLU cc_start: 0.6593 (mm-30) cc_final: 0.6336 (mm-30) REVERT: G 1319 MET cc_start: 0.8781 (ttt) cc_final: 0.8580 (ttt) REVERT: G 1467 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.8140 (mp0) REVERT: G 1500 GLU cc_start: 0.7622 (tm-30) cc_final: 0.7324 (tm-30) REVERT: G 1650 VAL cc_start: 0.9233 (OUTLIER) cc_final: 0.8858 (m) REVERT: G 1784 MET cc_start: 0.9146 (OUTLIER) cc_final: 0.8833 (tmt) REVERT: G 1801 ASP cc_start: 0.7624 (OUTLIER) cc_final: 0.7289 (p0) REVERT: G 1849 ARG cc_start: 0.6513 (ttp-110) cc_final: 0.6046 (ttp80) outliers start: 72 outliers final: 35 residues processed: 302 average time/residue: 0.8159 time to fit residues: 285.7080 Evaluate side-chains 293 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 246 time to evaluate : 1.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain A residue 671 VAL Chi-restraints excluded: chain A residue 944 ARG Chi-restraints excluded: chain A residue 958 SER Chi-restraints excluded: chain A residue 1022 THR Chi-restraints excluded: chain A residue 1044 GLU Chi-restraints excluded: chain A residue 1167 LEU Chi-restraints excluded: chain A residue 1179 LEU Chi-restraints excluded: chain A residue 1284 SER Chi-restraints excluded: chain A residue 1298 ILE Chi-restraints excluded: chain A residue 1333 ASP Chi-restraints excluded: chain A residue 1395 LYS Chi-restraints excluded: chain A residue 1498 GLU Chi-restraints excluded: chain A residue 1677 VAL Chi-restraints excluded: chain A residue 1776 ILE Chi-restraints excluded: chain B residue 145 VAL Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain G residue 22 VAL Chi-restraints excluded: chain G residue 33 LEU Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 328 LEU Chi-restraints excluded: chain G residue 334 VAL Chi-restraints excluded: chain G residue 447 ASN Chi-restraints excluded: chain G residue 510 SER Chi-restraints excluded: chain G residue 630 MET Chi-restraints excluded: chain G residue 658 MET Chi-restraints excluded: chain G residue 696 GLU Chi-restraints excluded: chain G residue 827 VAL Chi-restraints excluded: chain G residue 850 MET Chi-restraints excluded: chain G residue 880 LEU Chi-restraints excluded: chain G residue 1348 LEU Chi-restraints excluded: chain G residue 1381 VAL Chi-restraints excluded: chain G residue 1382 VAL Chi-restraints excluded: chain G residue 1467 GLU Chi-restraints excluded: chain G residue 1585 SER Chi-restraints excluded: chain G residue 1586 SER Chi-restraints excluded: chain G residue 1616 VAL Chi-restraints excluded: chain G residue 1623 LYS Chi-restraints excluded: chain G residue 1650 VAL Chi-restraints excluded: chain G residue 1689 ASP Chi-restraints excluded: chain G residue 1760 THR Chi-restraints excluded: chain G residue 1784 MET Chi-restraints excluded: chain G residue 1801 ASP Chi-restraints excluded: chain G residue 1904 LEU Chi-restraints excluded: chain G residue 1936 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 376 random chunks: chunk 195 optimal weight: 9.9990 chunk 31 optimal weight: 10.0000 chunk 234 optimal weight: 0.0570 chunk 24 optimal weight: 4.9990 chunk 365 optimal weight: 9.9990 chunk 48 optimal weight: 6.9990 chunk 181 optimal weight: 4.9990 chunk 182 optimal weight: 10.0000 chunk 316 optimal weight: 4.9990 chunk 254 optimal weight: 0.4980 chunk 340 optimal weight: 6.9990 overall best weight: 3.1104 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 21 GLN A1494 HIS ** G 418 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1399 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.107475 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3018 r_free = 0.3018 target = 0.079318 restraints weight = 53448.001| |-----------------------------------------------------------------------------| r_work (start): 0.3010 rms_B_bonded: 1.95 r_work: 0.2875 rms_B_bonded: 2.36 restraints_weight: 0.5000 r_work: 0.2757 rms_B_bonded: 3.87 restraints_weight: 0.2500 r_work (final): 0.2757 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8500 moved from start: 0.2024 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 30223 Z= 0.162 Angle : 0.535 9.954 40938 Z= 0.280 Chirality : 0.043 0.161 4602 Planarity : 0.004 0.037 5285 Dihedral : 4.595 59.419 4030 Min Nonbonded Distance : 2.536 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.39 % Favored : 97.55 % Rotamer: Outliers : 2.25 % Allowed : 12.64 % Favored : 85.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.87 (0.14), residues: 3760 helix: 1.49 (0.13), residues: 1696 sheet: -0.43 (0.21), residues: 509 loop : 0.03 (0.16), residues: 1555 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A 709 TYR 0.016 0.002 TYR B 294 PHE 0.027 0.002 PHE G 28 TRP 0.015 0.001 TRP G 661 HIS 0.008 0.001 HIS A1689 Details of bonding type rmsd covalent geometry : bond 0.00377 (30222) covalent geometry : angle 0.53224 (40936) SS BOND : bond 0.02529 ( 1) SS BOND : angle 7.06741 ( 2) hydrogen bonds : bond 0.04050 ( 1503) hydrogen bonds : angle 4.77515 ( 4209) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 331 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 73 poor density : 258 time to evaluate : 1.196 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 GLU cc_start: 0.8434 (tp30) cc_final: 0.8077 (tp30) REVERT: A 20 TYR cc_start: 0.8413 (m-80) cc_final: 0.8190 (m-80) REVERT: A 56 MET cc_start: 0.8431 (mtm) cc_final: 0.8229 (mtm) REVERT: A 340 ARG cc_start: 0.6733 (mmt180) cc_final: 0.5880 (mmt180) REVERT: A 517 GLU cc_start: 0.7210 (OUTLIER) cc_final: 0.6875 (mm-30) REVERT: A 529 MET cc_start: 0.8934 (mmp) cc_final: 0.8461 (mmp) REVERT: A 612 GLU cc_start: 0.8135 (tp30) cc_final: 0.7741 (tp30) REVERT: A 944 ARG cc_start: 0.8590 (OUTLIER) cc_final: 0.8306 (ttp80) REVERT: A 958 SER cc_start: 0.8352 (OUTLIER) cc_final: 0.8012 (m) REVERT: A 1044 GLU cc_start: 0.8204 (OUTLIER) cc_final: 0.7839 (pm20) REVERT: A 1142 GLU cc_start: 0.8534 (mt-10) cc_final: 0.8217 (mt-10) REVERT: A 1159 GLU cc_start: 0.8041 (mp0) cc_final: 0.7681 (pm20) REVERT: A 1162 GLU cc_start: 0.7587 (mp0) cc_final: 0.7172 (mp0) REVERT: A 1180 ARG cc_start: 0.7236 (mpt180) cc_final: 0.6408 (mpt90) REVERT: A 1209 ASP cc_start: 0.8493 (t70) cc_final: 0.8180 (t70) REVERT: A 1260 MET cc_start: 0.9053 (OUTLIER) cc_final: 0.8812 (ptm) REVERT: A 1298 ILE cc_start: 0.9067 (OUTLIER) cc_final: 0.8606 (tp) REVERT: A 1491 ARG cc_start: 0.8450 (tpt90) cc_final: 0.7772 (tpp80) REVERT: A 1498 GLU cc_start: 0.7967 (OUTLIER) cc_final: 0.6975 (tm-30) REVERT: A 1806 GLN cc_start: 0.6987 (tt0) cc_final: 0.6699 (tp40) REVERT: B 143 GLU cc_start: 0.7558 (tt0) cc_final: 0.7341 (tm-30) REVERT: B 168 MET cc_start: 0.5998 (mmm) cc_final: 0.5580 (tpp) REVERT: G 67 TYR cc_start: 0.8152 (t80) cc_final: 0.7592 (t80) REVERT: G 81 ASP cc_start: 0.7502 (m-30) cc_final: 0.7180 (m-30) REVERT: G 97 GLU cc_start: 0.7663 (OUTLIER) cc_final: 0.7289 (pt0) REVERT: G 132 MET cc_start: 0.8189 (mmp) cc_final: 0.7709 (mpm) REVERT: G 167 ASP cc_start: 0.8177 (p0) cc_final: 0.7789 (p0) REVERT: G 325 GLU cc_start: 0.8526 (tp30) cc_final: 0.7987 (tp30) REVERT: G 329 GLU cc_start: 0.7676 (mt-10) cc_final: 0.7264 (mt-10) REVERT: G 346 GLN cc_start: 0.8471 (tt0) cc_final: 0.8201 (tt0) REVERT: G 387 TYR cc_start: 0.8419 (t80) cc_final: 0.8008 (t80) REVERT: G 831 LYS cc_start: 0.8594 (OUTLIER) cc_final: 0.8293 (mtmm) REVERT: G 1309 GLU cc_start: 0.6563 (mm-30) cc_final: 0.6304 (mm-30) REVERT: G 1467 GLU cc_start: 0.8366 (OUTLIER) cc_final: 0.8127 (mp0) REVERT: G 1500 GLU cc_start: 0.7599 (tm-30) cc_final: 0.7291 (tm-30) REVERT: G 1650 VAL cc_start: 0.9216 (OUTLIER) cc_final: 0.8841 (m) REVERT: G 1784 MET cc_start: 0.9106 (OUTLIER) cc_final: 0.8787 (tmt) REVERT: G 1801 ASP cc_start: 0.7487 (OUTLIER) cc_final: 0.7168 (p0) REVERT: G 1849 ARG cc_start: 0.6605 (ttp-110) cc_final: 0.6315 (ttp80) REVERT: G 1986 LYS cc_start: 0.6971 (ttmt) cc_final: 0.6754 (ttpt) outliers start: 73 outliers final: 30 residues processed: 311 average time/residue: 0.8202 time to fit residues: 295.7205 Evaluate side-chains 289 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 246 time to evaluate : 1.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain A residue 944 ARG Chi-restraints excluded: chain A residue 958 SER Chi-restraints excluded: chain A residue 1044 GLU Chi-restraints excluded: chain A residue 1167 LEU Chi-restraints excluded: chain A residue 1179 LEU Chi-restraints excluded: chain A residue 1260 MET Chi-restraints excluded: chain A residue 1284 SER Chi-restraints excluded: chain A residue 1298 ILE Chi-restraints excluded: chain A residue 1333 ASP Chi-restraints excluded: chain A residue 1395 LYS Chi-restraints excluded: chain A residue 1498 GLU Chi-restraints excluded: chain A residue 1677 VAL Chi-restraints excluded: chain A residue 1776 ILE Chi-restraints excluded: chain B residue 145 VAL Chi-restraints excluded: chain G residue 22 VAL Chi-restraints excluded: chain G residue 33 LEU Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 334 VAL Chi-restraints excluded: chain G residue 447 ASN Chi-restraints excluded: chain G residue 510 SER Chi-restraints excluded: chain G residue 630 MET Chi-restraints excluded: chain G residue 658 MET Chi-restraints excluded: chain G residue 827 VAL Chi-restraints excluded: chain G residue 831 LYS Chi-restraints excluded: chain G residue 850 MET Chi-restraints excluded: chain G residue 1348 LEU Chi-restraints excluded: chain G residue 1381 VAL Chi-restraints excluded: chain G residue 1467 GLU Chi-restraints excluded: chain G residue 1472 VAL Chi-restraints excluded: chain G residue 1585 SER Chi-restraints excluded: chain G residue 1586 SER Chi-restraints excluded: chain G residue 1616 VAL Chi-restraints excluded: chain G residue 1623 LYS Chi-restraints excluded: chain G residue 1650 VAL Chi-restraints excluded: chain G residue 1689 ASP Chi-restraints excluded: chain G residue 1708 ASP Chi-restraints excluded: chain G residue 1760 THR Chi-restraints excluded: chain G residue 1784 MET Chi-restraints excluded: chain G residue 1801 ASP Chi-restraints excluded: chain G residue 1936 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 376 random chunks: chunk 278 optimal weight: 5.9990 chunk 76 optimal weight: 1.9990 chunk 368 optimal weight: 0.3980 chunk 304 optimal weight: 10.0000 chunk 98 optimal weight: 4.9990 chunk 281 optimal weight: 4.9990 chunk 67 optimal weight: 0.0980 chunk 95 optimal weight: 10.0000 chunk 213 optimal weight: 7.9990 chunk 185 optimal weight: 10.0000 chunk 200 optimal weight: 3.9990 overall best weight: 2.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 21 GLN A 904 ASN A1494 HIS ** G 418 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 715 GLN G1399 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3507 r_free = 0.3507 target = 0.107895 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3033 r_free = 0.3033 target = 0.080229 restraints weight = 53237.030| |-----------------------------------------------------------------------------| r_work (start): 0.3020 rms_B_bonded: 1.95 r_work: 0.2893 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.2779 rms_B_bonded: 3.79 restraints_weight: 0.2500 r_work (final): 0.2779 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 moved from start: 0.2124 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 30223 Z= 0.135 Angle : 0.515 10.295 40938 Z= 0.270 Chirality : 0.043 0.178 4602 Planarity : 0.004 0.039 5285 Dihedral : 4.457 59.230 4030 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 5.73 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.47 % Favored : 97.47 % Rotamer: Outliers : 1.76 % Allowed : 13.69 % Favored : 84.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.00 (0.14), residues: 3760 helix: 1.60 (0.13), residues: 1691 sheet: -0.37 (0.22), residues: 507 loop : 0.10 (0.16), residues: 1562 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG A 709 TYR 0.017 0.001 TYR B 294 PHE 0.027 0.001 PHE G 28 TRP 0.015 0.001 TRP G 661 HIS 0.007 0.001 HIS A1689 Details of bonding type rmsd covalent geometry : bond 0.00313 (30222) covalent geometry : angle 0.51364 (40936) SS BOND : bond 0.02031 ( 1) SS BOND : angle 6.15061 ( 2) hydrogen bonds : bond 0.03820 ( 1503) hydrogen bonds : angle 4.69870 ( 4209) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 324 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 267 time to evaluate : 1.286 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 GLU cc_start: 0.8458 (tp30) cc_final: 0.8138 (tp30) REVERT: A 340 ARG cc_start: 0.6708 (mmt180) cc_final: 0.5857 (mmt180) REVERT: A 517 GLU cc_start: 0.7283 (OUTLIER) cc_final: 0.6962 (mm-30) REVERT: A 529 MET cc_start: 0.8921 (mmp) cc_final: 0.8649 (mmp) REVERT: A 612 GLU cc_start: 0.8215 (tp30) cc_final: 0.7882 (tp30) REVERT: A 958 SER cc_start: 0.8342 (OUTLIER) cc_final: 0.8011 (m) REVERT: A 1159 GLU cc_start: 0.8047 (mp0) cc_final: 0.7682 (pm20) REVERT: A 1162 GLU cc_start: 0.7464 (mp0) cc_final: 0.7009 (mp0) REVERT: A 1180 ARG cc_start: 0.7216 (mpt180) cc_final: 0.6514 (mpt90) REVERT: A 1209 ASP cc_start: 0.8458 (t70) cc_final: 0.8114 (t70) REVERT: A 1260 MET cc_start: 0.9019 (ptp) cc_final: 0.8759 (ptm) REVERT: A 1491 ARG cc_start: 0.8458 (tpt90) cc_final: 0.7770 (tpp80) REVERT: A 1498 GLU cc_start: 0.7930 (OUTLIER) cc_final: 0.6929 (tm-30) REVERT: A 1757 GLU cc_start: 0.5228 (tt0) cc_final: 0.4956 (pt0) REVERT: A 1806 GLN cc_start: 0.7001 (tt0) cc_final: 0.6704 (tp40) REVERT: B 168 MET cc_start: 0.6004 (mmm) cc_final: 0.5582 (tpp) REVERT: B 202 GLU cc_start: 0.8202 (pt0) cc_final: 0.7435 (pm20) REVERT: G 67 TYR cc_start: 0.8162 (t80) cc_final: 0.7553 (t80) REVERT: G 81 ASP cc_start: 0.7492 (m-30) cc_final: 0.7169 (m-30) REVERT: G 97 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7261 (pt0) REVERT: G 111 GLU cc_start: 0.7966 (mt-10) cc_final: 0.7725 (mt-10) REVERT: G 132 MET cc_start: 0.8190 (mmp) cc_final: 0.7704 (mpm) REVERT: G 167 ASP cc_start: 0.8172 (p0) cc_final: 0.7730 (p0) REVERT: G 325 GLU cc_start: 0.8480 (tp30) cc_final: 0.7848 (tp30) REVERT: G 328 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8766 (mp) REVERT: G 329 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7224 (mt-10) REVERT: G 346 GLN cc_start: 0.8400 (tt0) cc_final: 0.8108 (tt0) REVERT: G 387 TYR cc_start: 0.8423 (t80) cc_final: 0.8031 (t80) REVERT: G 497 LYS cc_start: 0.7644 (mmtm) cc_final: 0.7363 (mmtt) REVERT: G 831 LYS cc_start: 0.8576 (OUTLIER) cc_final: 0.8265 (mtmm) REVERT: G 1309 GLU cc_start: 0.6529 (mm-30) cc_final: 0.6280 (mm-30) REVERT: G 1467 GLU cc_start: 0.8363 (OUTLIER) cc_final: 0.8155 (pm20) REVERT: G 1500 GLU cc_start: 0.7590 (tm-30) cc_final: 0.7283 (tm-30) REVERT: G 1650 VAL cc_start: 0.9207 (OUTLIER) cc_final: 0.8794 (m) REVERT: G 1784 MET cc_start: 0.9109 (OUTLIER) cc_final: 0.8783 (tmt) REVERT: G 1986 LYS cc_start: 0.6991 (ttmt) cc_final: 0.6759 (ttpt) REVERT: G 2045 TRP cc_start: 0.7853 (t-100) cc_final: 0.6888 (t-100) outliers start: 57 outliers final: 26 residues processed: 313 average time/residue: 0.8262 time to fit residues: 299.0924 Evaluate side-chains 287 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 252 time to evaluate : 1.227 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 367 THR Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain A residue 944 ARG Chi-restraints excluded: chain A residue 958 SER Chi-restraints excluded: chain A residue 1167 LEU Chi-restraints excluded: chain A residue 1179 LEU Chi-restraints excluded: chain A residue 1333 ASP Chi-restraints excluded: chain A residue 1395 LYS Chi-restraints excluded: chain A residue 1498 GLU Chi-restraints excluded: chain A residue 1677 VAL Chi-restraints excluded: chain B residue 145 VAL Chi-restraints excluded: chain G residue 22 VAL Chi-restraints excluded: chain G residue 33 LEU Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 328 LEU Chi-restraints excluded: chain G residue 334 VAL Chi-restraints excluded: chain G residue 510 SER Chi-restraints excluded: chain G residue 658 MET Chi-restraints excluded: chain G residue 688 LEU Chi-restraints excluded: chain G residue 827 VAL Chi-restraints excluded: chain G residue 831 LYS Chi-restraints excluded: chain G residue 880 LEU Chi-restraints excluded: chain G residue 1190 SER Chi-restraints excluded: chain G residue 1381 VAL Chi-restraints excluded: chain G residue 1467 GLU Chi-restraints excluded: chain G residue 1472 VAL Chi-restraints excluded: chain G residue 1585 SER Chi-restraints excluded: chain G residue 1586 SER Chi-restraints excluded: chain G residue 1616 VAL Chi-restraints excluded: chain G residue 1650 VAL Chi-restraints excluded: chain G residue 1689 ASP Chi-restraints excluded: chain G residue 1708 ASP Chi-restraints excluded: chain G residue 1784 MET Chi-restraints excluded: chain G residue 1936 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 376 random chunks: chunk 119 optimal weight: 5.9990 chunk 15 optimal weight: 0.7980 chunk 240 optimal weight: 1.9990 chunk 318 optimal weight: 1.9990 chunk 75 optimal weight: 8.9990 chunk 17 optimal weight: 0.9990 chunk 210 optimal weight: 4.9990 chunk 276 optimal weight: 2.9990 chunk 314 optimal weight: 4.9990 chunk 37 optimal weight: 0.7980 chunk 159 optimal weight: 10.0000 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 21 GLN A 904 ASN A1494 HIS G 418 ASN G1008 GLN G1352 HIS G1399 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.108921 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3050 r_free = 0.3050 target = 0.081204 restraints weight = 53166.888| |-----------------------------------------------------------------------------| r_work (start): 0.3035 rms_B_bonded: 2.09 r_work: 0.2910 rms_B_bonded: 2.41 restraints_weight: 0.5000 r_work: 0.2796 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.2796 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8468 moved from start: 0.2217 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 30223 Z= 0.108 Angle : 0.497 9.332 40938 Z= 0.260 Chirality : 0.042 0.189 4602 Planarity : 0.004 0.036 5285 Dihedral : 4.301 58.821 4030 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 5.85 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.21 % Favored : 97.74 % Rotamer: Outliers : 1.51 % Allowed : 14.49 % Favored : 84.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.15 (0.14), residues: 3760 helix: 1.75 (0.13), residues: 1689 sheet: -0.28 (0.22), residues: 494 loop : 0.14 (0.16), residues: 1577 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A 709 TYR 0.017 0.001 TYR B 294 PHE 0.027 0.001 PHE G 28 TRP 0.016 0.001 TRP G 661 HIS 0.006 0.001 HIS A1689 Details of bonding type rmsd covalent geometry : bond 0.00243 (30222) covalent geometry : angle 0.49593 (40936) SS BOND : bond 0.02437 ( 1) SS BOND : angle 4.15330 ( 2) hydrogen bonds : bond 0.03552 ( 1503) hydrogen bonds : angle 4.60271 ( 4209) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 319 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 270 time to evaluate : 1.159 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 GLU cc_start: 0.8455 (tp30) cc_final: 0.8123 (tp30) REVERT: A 20 TYR cc_start: 0.8377 (m-80) cc_final: 0.8163 (m-80) REVERT: A 340 ARG cc_start: 0.6647 (mmt180) cc_final: 0.5744 (mpt180) REVERT: A 529 MET cc_start: 0.8909 (mmp) cc_final: 0.8641 (mmp) REVERT: A 612 GLU cc_start: 0.8199 (tp30) cc_final: 0.7874 (tp30) REVERT: A 999 LYS cc_start: 0.8378 (OUTLIER) cc_final: 0.8044 (mtmm) REVERT: A 1142 GLU cc_start: 0.8525 (mt-10) cc_final: 0.8188 (mt-10) REVERT: A 1159 GLU cc_start: 0.8008 (mp0) cc_final: 0.7655 (pm20) REVERT: A 1162 GLU cc_start: 0.7488 (mp0) cc_final: 0.7031 (mp0) REVERT: A 1180 ARG cc_start: 0.7218 (mpt180) cc_final: 0.6528 (mpt90) REVERT: A 1209 ASP cc_start: 0.8463 (t70) cc_final: 0.8126 (t70) REVERT: A 1260 MET cc_start: 0.8991 (ptp) cc_final: 0.8746 (ptm) REVERT: A 1491 ARG cc_start: 0.8420 (tpt90) cc_final: 0.7711 (tpp80) REVERT: A 1498 GLU cc_start: 0.7974 (OUTLIER) cc_final: 0.6986 (tm-30) REVERT: A 1757 GLU cc_start: 0.5018 (tt0) cc_final: 0.4774 (pt0) REVERT: A 1806 GLN cc_start: 0.6898 (tt0) cc_final: 0.6620 (tp40) REVERT: B 168 MET cc_start: 0.5945 (mmm) cc_final: 0.5535 (tpp) REVERT: B 202 GLU cc_start: 0.8197 (pt0) cc_final: 0.7428 (pm20) REVERT: G 67 TYR cc_start: 0.8140 (t80) cc_final: 0.7556 (t80) REVERT: G 81 ASP cc_start: 0.7496 (m-30) cc_final: 0.7174 (m-30) REVERT: G 97 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.7272 (pt0) REVERT: G 111 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7683 (mt-10) REVERT: G 132 MET cc_start: 0.8191 (mmp) cc_final: 0.7698 (mpm) REVERT: G 167 ASP cc_start: 0.8123 (p0) cc_final: 0.7793 (p0) REVERT: G 325 GLU cc_start: 0.8483 (tp30) cc_final: 0.7838 (tp30) REVERT: G 328 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8733 (mp) REVERT: G 329 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7284 (mt-10) REVERT: G 346 GLN cc_start: 0.8388 (tt0) cc_final: 0.8052 (tt0) REVERT: G 387 TYR cc_start: 0.8416 (t80) cc_final: 0.8040 (t80) REVERT: G 497 LYS cc_start: 0.7606 (mmtm) cc_final: 0.7345 (mmtt) REVERT: G 659 LEU cc_start: 0.8748 (OUTLIER) cc_final: 0.8365 (mp) REVERT: G 694 TYR cc_start: 0.8519 (m-10) cc_final: 0.8131 (m-10) REVERT: G 831 LYS cc_start: 0.8620 (OUTLIER) cc_final: 0.8313 (mtmm) REVERT: G 1309 GLU cc_start: 0.6689 (mm-30) cc_final: 0.6347 (mm-30) REVERT: G 1467 GLU cc_start: 0.8324 (OUTLIER) cc_final: 0.8042 (pm20) REVERT: G 1500 GLU cc_start: 0.7593 (tm-30) cc_final: 0.7284 (tm-30) REVERT: G 1784 MET cc_start: 0.9104 (OUTLIER) cc_final: 0.8771 (tmt) REVERT: G 1836 MET cc_start: 0.8864 (mmm) cc_final: 0.8533 (mmp) REVERT: G 1849 ARG cc_start: 0.6471 (ttp-110) cc_final: 0.6196 (mtp-110) REVERT: G 1986 LYS cc_start: 0.7012 (ttmt) cc_final: 0.6802 (ttpt) REVERT: G 2045 TRP cc_start: 0.7848 (t-100) cc_final: 0.6876 (t-100) outliers start: 49 outliers final: 26 residues processed: 307 average time/residue: 0.7371 time to fit residues: 261.9985 Evaluate side-chains 290 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 256 time to evaluate : 0.811 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 944 ARG Chi-restraints excluded: chain A residue 999 LYS Chi-restraints excluded: chain A residue 1167 LEU Chi-restraints excluded: chain A residue 1173 LEU Chi-restraints excluded: chain A residue 1179 LEU Chi-restraints excluded: chain A residue 1333 ASP Chi-restraints excluded: chain A residue 1395 LYS Chi-restraints excluded: chain A residue 1498 GLU Chi-restraints excluded: chain A residue 1677 VAL Chi-restraints excluded: chain A residue 1776 ILE Chi-restraints excluded: chain B residue 204 THR Chi-restraints excluded: chain G residue 22 VAL Chi-restraints excluded: chain G residue 33 LEU Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 328 LEU Chi-restraints excluded: chain G residue 334 VAL Chi-restraints excluded: chain G residue 418 ASN Chi-restraints excluded: chain G residue 510 SER Chi-restraints excluded: chain G residue 659 LEU Chi-restraints excluded: chain G residue 688 LEU Chi-restraints excluded: chain G residue 827 VAL Chi-restraints excluded: chain G residue 831 LYS Chi-restraints excluded: chain G residue 1190 SER Chi-restraints excluded: chain G residue 1381 VAL Chi-restraints excluded: chain G residue 1467 GLU Chi-restraints excluded: chain G residue 1472 VAL Chi-restraints excluded: chain G residue 1585 SER Chi-restraints excluded: chain G residue 1586 SER Chi-restraints excluded: chain G residue 1616 VAL Chi-restraints excluded: chain G residue 1650 VAL Chi-restraints excluded: chain G residue 1689 ASP Chi-restraints excluded: chain G residue 1708 ASP Chi-restraints excluded: chain G residue 1784 MET Chi-restraints excluded: chain G residue 1936 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 376 random chunks: chunk 212 optimal weight: 6.9990 chunk 157 optimal weight: 0.9980 chunk 166 optimal weight: 1.9990 chunk 174 optimal weight: 5.9990 chunk 51 optimal weight: 0.9980 chunk 299 optimal weight: 9.9990 chunk 311 optimal weight: 6.9990 chunk 338 optimal weight: 0.0050 chunk 215 optimal weight: 5.9990 chunk 179 optimal weight: 6.9990 chunk 224 optimal weight: 8.9990 overall best weight: 1.9998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 21 GLN A1494 HIS G 418 ASN G1399 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3519 r_free = 0.3519 target = 0.108627 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3047 r_free = 0.3047 target = 0.081009 restraints weight = 53371.322| |-----------------------------------------------------------------------------| r_work (start): 0.3030 rms_B_bonded: 2.07 r_work: 0.2906 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.2791 rms_B_bonded: 3.89 restraints_weight: 0.2500 r_work (final): 0.2791 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8474 moved from start: 0.2251 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 30223 Z= 0.125 Angle : 0.510 9.176 40938 Z= 0.266 Chirality : 0.042 0.185 4602 Planarity : 0.004 0.042 5285 Dihedral : 4.310 59.255 4030 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 5.92 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.29 % Favored : 97.66 % Rotamer: Outliers : 1.60 % Allowed : 14.61 % Favored : 83.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.14 (0.14), residues: 3760 helix: 1.71 (0.13), residues: 1699 sheet: -0.23 (0.22), residues: 494 loop : 0.14 (0.16), residues: 1567 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG A 709 TYR 0.019 0.001 TYR B 294 PHE 0.028 0.001 PHE G 28 TRP 0.014 0.001 TRP G 661 HIS 0.006 0.001 HIS A1689 Details of bonding type rmsd covalent geometry : bond 0.00289 (30222) covalent geometry : angle 0.50879 (40936) SS BOND : bond 0.02260 ( 1) SS BOND : angle 4.83619 ( 2) hydrogen bonds : bond 0.03634 ( 1503) hydrogen bonds : angle 4.60460 ( 4209) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 315 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 263 time to evaluate : 0.744 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 GLU cc_start: 0.8462 (tp30) cc_final: 0.8125 (tp30) REVERT: A 20 TYR cc_start: 0.8378 (m-80) cc_final: 0.8168 (m-80) REVERT: A 340 ARG cc_start: 0.6659 (mmt180) cc_final: 0.5785 (mmt180) REVERT: A 529 MET cc_start: 0.8909 (mmp) cc_final: 0.8625 (mmp) REVERT: A 612 GLU cc_start: 0.8205 (tp30) cc_final: 0.7891 (tp30) REVERT: A 1142 GLU cc_start: 0.8534 (mt-10) cc_final: 0.8187 (mt-10) REVERT: A 1162 GLU cc_start: 0.7513 (mp0) cc_final: 0.7036 (mp0) REVERT: A 1180 ARG cc_start: 0.7236 (mpt180) cc_final: 0.6548 (mpt90) REVERT: A 1209 ASP cc_start: 0.8466 (t70) cc_final: 0.8124 (t70) REVERT: A 1260 MET cc_start: 0.8974 (OUTLIER) cc_final: 0.8755 (ptm) REVERT: A 1491 ARG cc_start: 0.8428 (tpt90) cc_final: 0.7706 (tpp80) REVERT: A 1496 GLU cc_start: 0.6447 (tt0) cc_final: 0.6239 (tt0) REVERT: A 1498 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.6982 (tm-30) REVERT: A 1757 GLU cc_start: 0.4955 (tt0) cc_final: 0.4723 (pt0) REVERT: A 1806 GLN cc_start: 0.6906 (tt0) cc_final: 0.6632 (tp40) REVERT: B 168 MET cc_start: 0.5949 (mmm) cc_final: 0.5551 (tpp) REVERT: B 202 GLU cc_start: 0.8211 (pt0) cc_final: 0.7441 (pm20) REVERT: B 237 MET cc_start: 0.8411 (mmp) cc_final: 0.7845 (mmp) REVERT: B 272 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.7489 (tm-30) REVERT: G 67 TYR cc_start: 0.8141 (t80) cc_final: 0.7565 (t80) REVERT: G 81 ASP cc_start: 0.7498 (m-30) cc_final: 0.7166 (m-30) REVERT: G 97 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.7270 (pt0) REVERT: G 111 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7720 (mt-10) REVERT: G 132 MET cc_start: 0.8193 (mmp) cc_final: 0.7727 (mpm) REVERT: G 167 ASP cc_start: 0.8144 (p0) cc_final: 0.7828 (p0) REVERT: G 325 GLU cc_start: 0.8492 (tp30) cc_final: 0.7844 (tp30) REVERT: G 328 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8744 (mp) REVERT: G 329 GLU cc_start: 0.7709 (mt-10) cc_final: 0.7279 (mt-10) REVERT: G 346 GLN cc_start: 0.8355 (tt0) cc_final: 0.8018 (tt0) REVERT: G 387 TYR cc_start: 0.8394 (t80) cc_final: 0.8015 (t80) REVERT: G 497 LYS cc_start: 0.7617 (mmtm) cc_final: 0.7344 (mmtt) REVERT: G 659 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.8330 (mp) REVERT: G 694 TYR cc_start: 0.8499 (m-10) cc_final: 0.8111 (m-10) REVERT: G 831 LYS cc_start: 0.8666 (OUTLIER) cc_final: 0.8345 (mtmm) REVERT: G 1252 SER cc_start: 0.8811 (p) cc_final: 0.8478 (t) REVERT: G 1309 GLU cc_start: 0.6489 (mm-30) cc_final: 0.6155 (mm-30) REVERT: G 1467 GLU cc_start: 0.8363 (OUTLIER) cc_final: 0.8140 (pm20) REVERT: G 1500 GLU cc_start: 0.7601 (tm-30) cc_final: 0.7287 (tm-30) REVERT: G 1784 MET cc_start: 0.9010 (OUTLIER) cc_final: 0.8712 (tmt) REVERT: G 1836 MET cc_start: 0.8857 (mmm) cc_final: 0.8527 (mmp) REVERT: G 1849 ARG cc_start: 0.6511 (ttp-110) cc_final: 0.6233 (mtp-110) REVERT: G 1986 LYS cc_start: 0.7022 (ttmt) cc_final: 0.6798 (ttpt) REVERT: G 2045 TRP cc_start: 0.7850 (t-100) cc_final: 0.6959 (t-100) outliers start: 52 outliers final: 31 residues processed: 301 average time/residue: 0.6715 time to fit residues: 234.7360 Evaluate side-chains 296 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 256 time to evaluate : 1.228 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 658 LEU Chi-restraints excluded: chain A residue 944 ARG Chi-restraints excluded: chain A residue 1127 VAL Chi-restraints excluded: chain A residue 1167 LEU Chi-restraints excluded: chain A residue 1179 LEU Chi-restraints excluded: chain A residue 1260 MET Chi-restraints excluded: chain A residue 1284 SER Chi-restraints excluded: chain A residue 1333 ASP Chi-restraints excluded: chain A residue 1395 LYS Chi-restraints excluded: chain A residue 1498 GLU Chi-restraints excluded: chain A residue 1677 VAL Chi-restraints excluded: chain A residue 1776 ILE Chi-restraints excluded: chain B residue 145 VAL Chi-restraints excluded: chain B residue 204 THR Chi-restraints excluded: chain B residue 272 GLU Chi-restraints excluded: chain G residue 22 VAL Chi-restraints excluded: chain G residue 33 LEU Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 328 LEU Chi-restraints excluded: chain G residue 334 VAL Chi-restraints excluded: chain G residue 418 ASN Chi-restraints excluded: chain G residue 423 VAL Chi-restraints excluded: chain G residue 510 SER Chi-restraints excluded: chain G residue 659 LEU Chi-restraints excluded: chain G residue 688 LEU Chi-restraints excluded: chain G residue 827 VAL Chi-restraints excluded: chain G residue 831 LYS Chi-restraints excluded: chain G residue 1190 SER Chi-restraints excluded: chain G residue 1381 VAL Chi-restraints excluded: chain G residue 1467 GLU Chi-restraints excluded: chain G residue 1472 VAL Chi-restraints excluded: chain G residue 1585 SER Chi-restraints excluded: chain G residue 1586 SER Chi-restraints excluded: chain G residue 1650 VAL Chi-restraints excluded: chain G residue 1689 ASP Chi-restraints excluded: chain G residue 1708 ASP Chi-restraints excluded: chain G residue 1784 MET Chi-restraints excluded: chain G residue 1936 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 376 random chunks: chunk 37 optimal weight: 8.9990 chunk 300 optimal weight: 5.9990 chunk 80 optimal weight: 0.9990 chunk 261 optimal weight: 0.8980 chunk 127 optimal weight: 5.9990 chunk 245 optimal weight: 10.0000 chunk 81 optimal weight: 0.8980 chunk 360 optimal weight: 8.9990 chunk 192 optimal weight: 10.0000 chunk 183 optimal weight: 7.9990 chunk 190 optimal weight: 3.9990 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 21 GLN A1494 HIS A1877 GLN B 271 ASN G 418 ASN G1399 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.108257 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3044 r_free = 0.3044 target = 0.080803 restraints weight = 53399.777| |-----------------------------------------------------------------------------| r_work (start): 0.3031 rms_B_bonded: 1.94 r_work: 0.2901 rms_B_bonded: 2.33 restraints_weight: 0.5000 r_work: 0.2788 rms_B_bonded: 3.77 restraints_weight: 0.2500 r_work (final): 0.2788 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8473 moved from start: 0.2247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 30223 Z= 0.144 Angle : 0.529 10.269 40938 Z= 0.276 Chirality : 0.043 0.191 4602 Planarity : 0.004 0.053 5285 Dihedral : 4.368 59.702 4030 Min Nonbonded Distance : 2.439 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.31 % Favored : 97.63 % Rotamer: Outliers : 1.51 % Allowed : 14.73 % Favored : 83.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.11 (0.14), residues: 3760 helix: 1.64 (0.13), residues: 1704 sheet: -0.20 (0.22), residues: 500 loop : 0.16 (0.16), residues: 1556 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.000 ARG A 359 TYR 0.021 0.001 TYR B 294 PHE 0.028 0.001 PHE G 28 TRP 0.015 0.001 TRP B 254 HIS 0.007 0.001 HIS A1689 Details of bonding type rmsd covalent geometry : bond 0.00337 (30222) covalent geometry : angle 0.52749 (40936) SS BOND : bond 0.02482 ( 1) SS BOND : angle 5.22708 ( 2) hydrogen bonds : bond 0.03756 ( 1503) hydrogen bonds : angle 4.63706 ( 4209) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 308 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 259 time to evaluate : 1.173 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 GLU cc_start: 0.8447 (tp30) cc_final: 0.8109 (tp30) REVERT: A 20 TYR cc_start: 0.8362 (m-80) cc_final: 0.8146 (m-80) REVERT: A 340 ARG cc_start: 0.6675 (mmt180) cc_final: 0.5805 (mmt180) REVERT: A 517 GLU cc_start: 0.7197 (OUTLIER) cc_final: 0.6839 (mm-30) REVERT: A 529 MET cc_start: 0.8891 (mmp) cc_final: 0.8598 (mmp) REVERT: A 612 GLU cc_start: 0.8208 (tp30) cc_final: 0.7903 (tp30) REVERT: A 999 LYS cc_start: 0.8394 (OUTLIER) cc_final: 0.8039 (mtmm) REVERT: A 1159 GLU cc_start: 0.7887 (mp0) cc_final: 0.7609 (pm20) REVERT: A 1162 GLU cc_start: 0.7508 (mp0) cc_final: 0.7023 (mp0) REVERT: A 1180 ARG cc_start: 0.7286 (mpt180) cc_final: 0.6605 (mpt90) REVERT: A 1209 ASP cc_start: 0.8477 (t70) cc_final: 0.8143 (t70) REVERT: A 1491 ARG cc_start: 0.8426 (tpt90) cc_final: 0.7713 (tpp80) REVERT: A 1498 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.6922 (tm-30) REVERT: A 1757 GLU cc_start: 0.4979 (tt0) cc_final: 0.4747 (pt0) REVERT: A 1806 GLN cc_start: 0.6982 (tt0) cc_final: 0.6706 (tp40) REVERT: B 168 MET cc_start: 0.5968 (mmm) cc_final: 0.5557 (tpp) REVERT: B 202 GLU cc_start: 0.8179 (pt0) cc_final: 0.7422 (pm20) REVERT: B 237 MET cc_start: 0.8393 (mmp) cc_final: 0.7825 (mmp) REVERT: G 16 LEU cc_start: 0.6322 (OUTLIER) cc_final: 0.6080 (pt) REVERT: G 67 TYR cc_start: 0.8100 (t80) cc_final: 0.7521 (t80) REVERT: G 81 ASP cc_start: 0.7531 (m-30) cc_final: 0.7205 (m-30) REVERT: G 97 GLU cc_start: 0.7659 (OUTLIER) cc_final: 0.7331 (pt0) REVERT: G 107 LYS cc_start: 0.8024 (ttmm) cc_final: 0.7530 (ttpt) REVERT: G 111 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7749 (mt-10) REVERT: G 132 MET cc_start: 0.8047 (mmp) cc_final: 0.7613 (mpm) REVERT: G 167 ASP cc_start: 0.8139 (p0) cc_final: 0.7849 (p0) REVERT: G 328 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8770 (mp) REVERT: G 346 GLN cc_start: 0.8360 (tt0) cc_final: 0.8031 (tt0) REVERT: G 387 TYR cc_start: 0.8390 (t80) cc_final: 0.7977 (t80) REVERT: G 447 ASN cc_start: 0.8659 (t0) cc_final: 0.7846 (p0) REVERT: G 497 LYS cc_start: 0.7609 (mmtm) cc_final: 0.7341 (mmtt) REVERT: G 659 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8334 (mp) REVERT: G 694 TYR cc_start: 0.8509 (m-10) cc_final: 0.8120 (m-10) REVERT: G 831 LYS cc_start: 0.8627 (OUTLIER) cc_final: 0.8295 (mtmm) REVERT: G 1252 SER cc_start: 0.8789 (p) cc_final: 0.8473 (t) REVERT: G 1309 GLU cc_start: 0.6507 (mm-30) cc_final: 0.6160 (mm-30) REVERT: G 1319 MET cc_start: 0.8777 (ttt) cc_final: 0.8488 (ttt) REVERT: G 1467 GLU cc_start: 0.8360 (OUTLIER) cc_final: 0.8136 (pm20) REVERT: G 1500 GLU cc_start: 0.7603 (tm-30) cc_final: 0.7297 (tm-30) REVERT: G 1784 MET cc_start: 0.9009 (OUTLIER) cc_final: 0.8711 (tmt) REVERT: G 1836 MET cc_start: 0.8850 (mmm) cc_final: 0.8531 (mmp) REVERT: G 1849 ARG cc_start: 0.6510 (ttp-110) cc_final: 0.5990 (ttp80) REVERT: G 1986 LYS cc_start: 0.7033 (ttmt) cc_final: 0.6792 (ttpt) REVERT: G 2045 TRP cc_start: 0.7840 (t-100) cc_final: 0.6951 (t-100) outliers start: 49 outliers final: 33 residues processed: 297 average time/residue: 0.6581 time to fit residues: 228.1189 Evaluate side-chains 294 residues out of total 3245 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 251 time to evaluate : 0.856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain A residue 658 LEU Chi-restraints excluded: chain A residue 944 ARG Chi-restraints excluded: chain A residue 999 LYS Chi-restraints excluded: chain A residue 1127 VAL Chi-restraints excluded: chain A residue 1167 LEU Chi-restraints excluded: chain A residue 1179 LEU Chi-restraints excluded: chain A residue 1284 SER Chi-restraints excluded: chain A residue 1333 ASP Chi-restraints excluded: chain A residue 1395 LYS Chi-restraints excluded: chain A residue 1498 GLU Chi-restraints excluded: chain A residue 1677 VAL Chi-restraints excluded: chain A residue 1776 ILE Chi-restraints excluded: chain B residue 145 VAL Chi-restraints excluded: chain B residue 204 THR Chi-restraints excluded: chain G residue 16 LEU Chi-restraints excluded: chain G residue 22 VAL Chi-restraints excluded: chain G residue 33 LEU Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 328 LEU Chi-restraints excluded: chain G residue 334 VAL Chi-restraints excluded: chain G residue 418 ASN Chi-restraints excluded: chain G residue 423 VAL Chi-restraints excluded: chain G residue 510 SER Chi-restraints excluded: chain G residue 659 LEU Chi-restraints excluded: chain G residue 688 LEU Chi-restraints excluded: chain G residue 827 VAL Chi-restraints excluded: chain G residue 831 LYS Chi-restraints excluded: chain G residue 1190 SER Chi-restraints excluded: chain G residue 1381 VAL Chi-restraints excluded: chain G residue 1382 VAL Chi-restraints excluded: chain G residue 1467 GLU Chi-restraints excluded: chain G residue 1472 VAL Chi-restraints excluded: chain G residue 1585 SER Chi-restraints excluded: chain G residue 1586 SER Chi-restraints excluded: chain G residue 1616 VAL Chi-restraints excluded: chain G residue 1650 VAL Chi-restraints excluded: chain G residue 1689 ASP Chi-restraints excluded: chain G residue 1708 ASP Chi-restraints excluded: chain G residue 1784 MET Chi-restraints excluded: chain G residue 1936 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 376 random chunks: chunk 41 optimal weight: 3.9990 chunk 245 optimal weight: 7.9990 chunk 39 optimal weight: 1.9990 chunk 366 optimal weight: 10.0000 chunk 350 optimal weight: 4.9990 chunk 67 optimal weight: 0.7980 chunk 78 optimal weight: 8.9990 chunk 353 optimal weight: 3.9990 chunk 330 optimal weight: 20.0000 chunk 272 optimal weight: 6.9990 chunk 137 optimal weight: 4.9990 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 21 GLN A 758 ASN A 904 ASN A1494 HIS G 79 GLN G 418 ASN G1399 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3517 r_free = 0.3517 target = 0.109412 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3031 r_free = 0.3031 target = 0.080886 restraints weight = 53103.474| |-----------------------------------------------------------------------------| r_work (start): 0.3014 rms_B_bonded: 2.01 r_work: 0.2875 rms_B_bonded: 2.39 restraints_weight: 0.5000 r_work: 0.2759 rms_B_bonded: 3.91 restraints_weight: 0.2500 r_work (final): 0.2759 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8469 moved from start: 0.2261 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 30223 Z= 0.165 Angle : 0.540 9.847 40938 Z= 0.282 Chirality : 0.043 0.190 4602 Planarity : 0.004 0.054 5285 Dihedral : 4.446 59.892 4030 Min Nonbonded Distance : 2.418 Molprobity Statistics. All-atom Clashscore : 6.00 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.50 % Favored : 97.45 % Rotamer: Outliers : 1.70 % Allowed : 14.67 % Favored : 83.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.09 (0.14), residues: 3760 helix: 1.62 (0.13), residues: 1691 sheet: -0.25 (0.22), residues: 489 loop : 0.19 (0.16), residues: 1580 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG A 359 TYR 0.023 0.002 TYR B 294 PHE 0.029 0.002 PHE G 28 TRP 0.017 0.001 TRP B 254 HIS 0.007 0.001 HIS A1689 Details of bonding type rmsd covalent geometry : bond 0.00387 (30222) covalent geometry : angle 0.53890 (40936) SS BOND : bond 0.02741 ( 1) SS BOND : angle 5.68185 ( 2) hydrogen bonds : bond 0.03896 ( 1503) hydrogen bonds : angle 4.68274 ( 4209) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 13471.13 seconds wall clock time: 230 minutes 7.53 seconds (13807.53 seconds total)