Starting phenix.real_space_refine on Sun Mar 17 02:29:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6xja_22204/03_2024/6xja_22204.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6xja_22204/03_2024/6xja_22204.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6xja_22204/03_2024/6xja_22204.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6xja_22204/03_2024/6xja_22204.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6xja_22204/03_2024/6xja_22204.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6xja_22204/03_2024/6xja_22204.pdb" } resolution = 4.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.024 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: 4 Type Number sf(0) Gaussians S 50 5.16 5 C 10337 2.51 5 N 2810 2.21 5 O 3244 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "P GLU 670": "OE1" <-> "OE2" Residue "P GLU 681": "OE1" <-> "OE2" Residue "P GLU 810": "OE1" <-> "OE2" Residue "P ARG 816": "NH1" <-> "NH2" Residue "P ARG 826": "NH1" <-> "NH2" Residue "P GLU 847": "OE1" <-> "OE2" Residue "P GLU 895": "OE1" <-> "OE2" Residue "P ARG 896": "NH1" <-> "NH2" Residue "P GLU 1010": "OE1" <-> "OE2" Residue "P GLU 1070": "OE1" <-> "OE2" Residue "P GLU 1087": "OE1" <-> "OE2" Residue "P TYR 1223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 1247": "NH1" <-> "NH2" Residue "P ARG 1296": "NH1" <-> "NH2" Residue "P GLU 1416": "OE1" <-> "OE2" Residue "P GLU 1423": "OE1" <-> "OE2" Residue "P ARG 1442": "NH1" <-> "NH2" Residue "P ARG 1463": "NH1" <-> "NH2" Residue "P PHE 1466": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 1524": "NH1" <-> "NH2" Residue "P ARG 1621": "NH1" <-> "NH2" Residue "P ARG 1622": "NH1" <-> "NH2" Residue "P GLU 1698": "OE1" <-> "OE2" Residue "P ARG 1716": "NH1" <-> "NH2" Residue "P GLU 1743": "OE1" <-> "OE2" Residue "P ARG 1773": "NH1" <-> "NH2" Residue "P ARG 1875": "NH1" <-> "NH2" Residue "P GLU 1931": "OE1" <-> "OE2" Residue "P ARG 1955": "NH1" <-> "NH2" Residue "A GLU 261": "OE1" <-> "OE2" Residue "A GLU 295": "OE1" <-> "OE2" Residue "A ARG 296": "NH1" <-> "NH2" Residue "A GLU 357": "OE1" <-> "OE2" Residue "A GLU 389": "OE1" <-> "OE2" Residue "A ARG 418": "NH1" <-> "NH2" Residue "A GLU 422": "OE1" <-> "OE2" Residue "B GLU 295": "OE1" <-> "OE2" Residue "B VAL 307": "CG1" <-> "CG2" Residue "B GLU 313": "OE1" <-> "OE2" Residue "B GLU 329": "OE1" <-> "OE2" Residue "B GLU 393": "OE1" <-> "OE2" Residue "B GLU 422": "OE1" <-> "OE2" Residue "B GLU 437": "OE1" <-> "OE2" Residue "L GLU 110": "OE1" <-> "OE2" Residue "L ARG 113": "NH1" <-> "NH2" Residue "L GLU 148": "OE1" <-> "OE2" Residue "H ARG 38": "NH1" <-> "NH2" Residue "H GLU 162": "OE1" <-> "OE2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 16441 Number of models: 1 Model: "" Number of chains: 5 Chain: "P" Number of atoms: 10159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1286, 10159 Classifications: {'peptide': 1286} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 32, 'TRANS': 1253} Chain breaks: 3 Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 3 Chain: "A" Number of atoms: 1598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1598 Classifications: {'peptide': 209} Link IDs: {'PTRANS': 17, 'TRANS': 191} Chain: "B" Number of atoms: 1604 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1604 Classifications: {'peptide': 210} Link IDs: {'PTRANS': 17, 'TRANS': 192} Chain: "L" Number of atoms: 1541 Number of conformers: 1 Conformer: "" Number of residues, atoms: 219, 1541 Classifications: {'peptide': 219} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 209} Chain: "H" Number of atoms: 1539 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1539 Classifications: {'peptide': 232} Link IDs: {'PCIS': 2, 'PTRANS': 16, 'TRANS': 213} Residues with excluded nonbonded symmetry interactions: 25 residue: pdb=" N SER L 7 " occ=0.40 ... (4 atoms not shown) pdb=" OG SER L 7 " occ=0.40 residue: pdb=" N SER L 61 " occ=0.70 ... (4 atoms not shown) pdb=" OG SER L 61 " occ=0.70 residue: pdb=" N SER L 68 " occ=0.60 ... (4 atoms not shown) pdb=" OG SER L 68 " occ=0.60 residue: pdb=" N LYS L 112 " occ=0.50 ... (7 atoms not shown) pdb=" NZ LYS L 112 " occ=0.50 residue: pdb=" N SER L 119 " occ=0.70 ... (4 atoms not shown) pdb=" OG SER L 119 " occ=0.70 residue: pdb=" N ASP L 127 " occ=0.60 ... (6 atoms not shown) pdb=" OD2 ASP L 127 " occ=0.60 residue: pdb=" N LYS L 154 " occ=0.70 ... (7 atoms not shown) pdb=" NZ LYS L 154 " occ=0.70 residue: pdb=" N LYS L 188 " occ=0.70 ... (7 atoms not shown) pdb=" NZ LYS L 188 " occ=0.70 residue: pdb=" N GLU L 192 " occ=0.60 ... (7 atoms not shown) pdb=" OE2 GLU L 192 " occ=0.60 residue: pdb=" N CYS L 199 " occ=0.60 ... (4 atoms not shown) pdb=" SG CYS L 199 " occ=0.60 residue: pdb=" N SER L 208 " occ=0.70 ... (4 atoms not shown) pdb=" OG SER L 208 " occ=0.70 residue: pdb=" N SER L 213 " occ=0.70 ... (4 atoms not shown) pdb=" OG SER L 213 " occ=0.70 ... (remaining 13 not shown) Time building chain proxies: 8.83, per 1000 atoms: 0.54 Number of scatterers: 16441 At special positions: 0 Unit cell: (96.99, 131.97, 192.39, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 50 16.00 O 3244 8.00 N 2810 7.00 C 10337 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=9, symmetry=0 Simple disulfide: pdb=" SG CYS A 266 " - pdb=" SG CYS A 323 " distance=2.03 Simple disulfide: pdb=" SG CYS A 369 " - pdb=" SG CYS A 432 " distance=2.04 Simple disulfide: pdb=" SG CYS B 266 " - pdb=" SG CYS B 323 " distance=2.03 Simple disulfide: pdb=" SG CYS B 369 " - pdb=" SG CYS B 432 " distance=2.01 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 93 " distance=2.03 Simple disulfide: pdb=" SG CYS L 139 " - pdb=" SG CYS L 199 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 98 " distance=2.03 Simple disulfide: pdb=" SG CYS H 145 " - pdb=" SG CYS H 204 " distance=2.03 Simple disulfide: pdb=" SG CYS H 196 " - pdb=" SG CYS H 220 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 6.50 Conformation dependent library (CDL) restraints added in 3.0 seconds 4268 Ramachandran restraints generated. 2134 Oldfield, 0 Emsley, 2134 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4028 Finding SS restraints... Secondary structure from input PDB file: 48 helices and 28 sheets defined 22.4% alpha, 13.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.79 Creating SS restraints... Processing helix chain 'P' and resid 782 through 793 removed outlier: 4.011A pdb=" N LYS P 788 " --> pdb=" O SER P 784 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASN P 791 " --> pdb=" O VAL P 787 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN P 792 " --> pdb=" O LYS P 788 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ASN P 793 " --> pdb=" O ALA P 789 " (cutoff:3.500A) Processing helix chain 'P' and resid 1010 through 1015 removed outlier: 4.579A pdb=" N GLY P1015 " --> pdb=" O GLU P1011 " (cutoff:3.500A) Processing helix chain 'P' and resid 1075 through 1083 removed outlier: 3.530A pdb=" N SER P1079 " --> pdb=" O MET P1075 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILE P1081 " --> pdb=" O ASP P1077 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N VAL P1082 " --> pdb=" O ALA P1078 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N SER P1083 " --> pdb=" O SER P1079 " (cutoff:3.500A) Processing helix chain 'P' and resid 1119 through 1128 removed outlier: 3.582A pdb=" N LYS P1128 " --> pdb=" O LYS P1124 " (cutoff:3.500A) Processing helix chain 'P' and resid 1134 through 1144 removed outlier: 3.780A pdb=" N LEU P1144 " --> pdb=" O LYS P1140 " (cutoff:3.500A) Processing helix chain 'P' and resid 1169 through 1174 removed outlier: 3.544A pdb=" N SER P1173 " --> pdb=" O THR P1169 " (cutoff:3.500A) Processing helix chain 'P' and resid 1211 through 1213 No H-bonds generated for 'chain 'P' and resid 1211 through 1213' Processing helix chain 'P' and resid 1225 through 1238 removed outlier: 3.996A pdb=" N GLU P1231 " --> pdb=" O SER P1227 " (cutoff:3.500A) Proline residue: P1234 - end of helix removed outlier: 3.679A pdb=" N LYS P1238 " --> pdb=" O PRO P1234 " (cutoff:3.500A) Processing helix chain 'P' and resid 1243 through 1250 removed outlier: 3.719A pdb=" N ARG P1247 " --> pdb=" O SER P1243 " (cutoff:3.500A) Processing helix chain 'P' and resid 1263 through 1273 Processing helix chain 'P' and resid 1273 through 1286 removed outlier: 4.147A pdb=" N SER P1277 " --> pdb=" O ASN P1273 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ALA P1286 " --> pdb=" O LEU P1282 " (cutoff:3.500A) Processing helix chain 'P' and resid 1292 through 1306 removed outlier: 4.630A pdb=" N ARG P1296 " --> pdb=" O ASN P1292 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ASN P1306 " --> pdb=" O LYS P1302 " (cutoff:3.500A) Processing helix chain 'P' and resid 1306 through 1320 Processing helix chain 'P' and resid 1347 through 1357 removed outlier: 3.562A pdb=" N LEU P1352 " --> pdb=" O PRO P1348 " (cutoff:3.500A) Processing helix chain 'P' and resid 1367 through 1375 removed outlier: 3.757A pdb=" N TYR P1372 " --> pdb=" O ASN P1368 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLY P1373 " --> pdb=" O VAL P1369 " (cutoff:3.500A) Processing helix chain 'P' and resid 1384 through 1396 Processing helix chain 'P' and resid 1401 through 1410 Processing helix chain 'P' and resid 1421 through 1430 removed outlier: 3.709A pdb=" N GLY P1429 " --> pdb=" O LYS P1425 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N LEU P1430 " --> pdb=" O THR P1426 " (cutoff:3.500A) Processing helix chain 'P' and resid 1438 through 1444 Processing helix chain 'P' and resid 1450 through 1452 No H-bonds generated for 'chain 'P' and resid 1450 through 1452' Processing helix chain 'P' and resid 1453 through 1459 removed outlier: 3.618A pdb=" N LEU P1457 " --> pdb=" O MET P1453 " (cutoff:3.500A) Processing helix chain 'P' and resid 1480 through 1482 No H-bonds generated for 'chain 'P' and resid 1480 through 1482' Processing helix chain 'P' and resid 1490 through 1519 Processing helix chain 'P' and resid 1523 through 1527 Processing helix chain 'P' and resid 1558 through 1564 Processing helix chain 'P' and resid 1595 through 1610 removed outlier: 3.964A pdb=" N ALA P1599 " --> pdb=" O ASP P1595 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ILE P1600 " --> pdb=" O LYS P1596 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N THR P1601 " --> pdb=" O ASP P1597 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N HIS P1604 " --> pdb=" O ILE P1600 " (cutoff:3.500A) Processing helix chain 'P' and resid 1658 through 1662 Processing helix chain 'P' and resid 1669 through 1674 Processing helix chain 'P' and resid 1676 through 1705 Processing helix chain 'P' and resid 1707 through 1714 removed outlier: 3.603A pdb=" N ALA P1713 " --> pdb=" O TYR P1709 " (cutoff:3.500A) Processing helix chain 'P' and resid 1742 through 1748 removed outlier: 3.901A pdb=" N ASN P1748 " --> pdb=" O ALA P1744 " (cutoff:3.500A) Processing helix chain 'P' and resid 1751 through 1758 removed outlier: 3.766A pdb=" N ILE P1756 " --> pdb=" O PHE P1752 " (cutoff:3.500A) Processing helix chain 'P' and resid 1798 through 1812 removed outlier: 3.762A pdb=" N ARG P1803 " --> pdb=" O LEU P1799 " (cutoff:3.500A) Processing helix chain 'P' and resid 1817 through 1823 Processing helix chain 'P' and resid 1826 through 1834 Processing helix chain 'P' and resid 1848 through 1857 Processing helix chain 'P' and resid 1863 through 1880 Processing helix chain 'P' and resid 1904 through 1921 removed outlier: 3.716A pdb=" N LEU P1908 " --> pdb=" O ASN P1904 " (cutoff:3.500A) Processing helix chain 'P' and resid 1930 through 1933 Processing helix chain 'P' and resid 1934 through 1951 removed outlier: 3.683A pdb=" N THR P1951 " --> pdb=" O TYR P1947 " (cutoff:3.500A) Processing helix chain 'A' and resid 252 through 259 Processing helix chain 'A' and resid 355 through 360 Processing helix chain 'A' and resid 421 through 426 removed outlier: 3.754A pdb=" N LYS A 425 " --> pdb=" O ALA A 421 " (cutoff:3.500A) Processing helix chain 'B' and resid 253 through 259 removed outlier: 3.632A pdb=" N LEU B 257 " --> pdb=" O LEU B 253 " (cutoff:3.500A) Processing helix chain 'B' and resid 311 through 318 removed outlier: 3.832A pdb=" N HIS B 317 " --> pdb=" O GLU B 313 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N GLY B 318 " --> pdb=" O PRO B 314 " (cutoff:3.500A) Processing helix chain 'B' and resid 420 through 427 removed outlier: 3.540A pdb=" N GLY B 427 " --> pdb=" O ASP B 423 " (cutoff:3.500A) Processing helix chain 'L' and resid 187 through 194 removed outlier: 3.694A pdb=" N HIS L 194 " --> pdb=" O ASP L 190 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 57 Processing sheet with id=AA1, first strand: chain 'P' and resid 699 through 700 removed outlier: 3.874A pdb=" N ARG P 699 " --> pdb=" O SER P 692 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N SER P 732 " --> pdb=" O THR P 747 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N PHE P 765 " --> pdb=" O ALA P 748 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'P' and resid 699 through 700 removed outlier: 3.874A pdb=" N ARG P 699 " --> pdb=" O SER P 692 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'P' and resid 755 through 757 Processing sheet with id=AA4, first strand: chain 'P' and resid 797 through 799 removed outlier: 6.168A pdb=" N TYR P 798 " --> pdb=" O GLY P 829 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N ILE P 828 " --> pdb=" O GLU P 855 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'P' and resid 804 through 805 removed outlier: 6.630A pdb=" N LEU P 804 " --> pdb=" O TYR P 839 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'P' and resid 858 through 866 removed outlier: 3.666A pdb=" N ASN P 861 " --> pdb=" O ASP P 889 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL P 891 " --> pdb=" O ASN P 861 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ALA P 863 " --> pdb=" O VAL P 891 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ALA P 893 " --> pdb=" O ALA P 863 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER P 865 " --> pdb=" O ALA P 893 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'P' and resid 858 through 866 removed outlier: 3.666A pdb=" N ASN P 861 " --> pdb=" O ASP P 889 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL P 891 " --> pdb=" O ASN P 861 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ALA P 863 " --> pdb=" O VAL P 891 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ALA P 893 " --> pdb=" O ALA P 863 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER P 865 " --> pdb=" O ALA P 893 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N VAL P 920 " --> pdb=" O GLY P 890 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N LEU P 892 " --> pdb=" O VAL P 920 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N ILE P 919 " --> pdb=" O SER P 955 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'P' and resid 870 through 871 removed outlier: 6.176A pdb=" N ILE P 870 " --> pdb=" O GLY P 899 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'P' and resid 874 through 877 removed outlier: 6.933A pdb=" N ASN P 875 " --> pdb=" O LEU P 902 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'P' and resid 883 through 884 removed outlier: 6.583A pdb=" N ILE P 883 " --> pdb=" O ALA P 911 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N ILE P 945 " --> pdb=" O GLN P 979 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'P' and resid 930 through 931 Processing sheet with id=AB3, first strand: chain 'P' and resid 1020 through 1021 removed outlier: 6.397A pdb=" N VAL P1020 " --> pdb=" O PHE P1046 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'P' and resid 1159 through 1161 removed outlier: 3.855A pdb=" N LYS P1196 " --> pdb=" O ASN P1208 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N LEU P1214 " --> pdb=" O LEU P1209 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'P' and resid 1324 through 1325 Processing sheet with id=AB6, first strand: chain 'P' and resid 1413 through 1417 removed outlier: 3.858A pdb=" N GLU P1417 " --> pdb=" O SER P1469 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N LEU P1474 " --> pdb=" O LEU P1533 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N LEU P1532 " --> pdb=" O VAL P1586 " (cutoff:3.500A) removed outlier: 7.862A pdb=" N TYR P1588 " --> pdb=" O LEU P1532 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N TYR P1534 " --> pdb=" O TYR P1588 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'P' and resid 1734 through 1739 Processing sheet with id=AB8, first strand: chain 'P' and resid 1836 through 1839 Processing sheet with id=AB9, first strand: chain 'A' and resid 245 through 246 removed outlier: 4.151A pdb=" N CYS A 266 " --> pdb=" O SER A 306 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N SER A 306 " --> pdb=" O CYS A 266 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 322 through 325 removed outlier: 4.405A pdb=" N ALA A 325 " --> pdb=" O LEU A 334 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LEU A 334 " --> pdb=" O ALA A 325 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 401 through 402 removed outlier: 3.728A pdb=" N ARG B 401 " --> pdb=" O ALA B 412 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA B 412 " --> pdb=" O ARG B 401 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'L' and resid 20 through 21 Processing sheet with id=AC4, first strand: chain 'L' and resid 58 through 59 removed outlier: 4.155A pdb=" N ALA L 58 " --> pdb=" O TYR L 54 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N TYR L 54 " --> pdb=" O ALA L 58 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N TRP L 40 " --> pdb=" O LEU L 52 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'L' and resid 119 through 123 removed outlier: 3.530A pdb=" N SER L 119 " --> pdb=" O ASN L 142 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL L 138 " --> pdb=" O PHE L 123 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N CYS L 139 " --> pdb=" O SER L 182 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU L 141 " --> pdb=" O LEU L 180 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASN L 143 " --> pdb=" O TYR L 178 " (cutoff:3.500A) removed outlier: 5.882A pdb=" N TYR L 178 " --> pdb=" O ASN L 143 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'L' and resid 158 through 160 removed outlier: 4.076A pdb=" N TRP L 153 " --> pdb=" O GLN L 160 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS L 150 " --> pdb=" O THR L 202 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU L 200 " --> pdb=" O GLN L 152 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'H' and resid 18 through 22 removed outlier: 3.572A pdb=" N ALA H 82 " --> pdb=" O SER H 73 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'H' and resid 95 through 96 removed outlier: 3.577A pdb=" N TYR H 96 " --> pdb=" O THR H 113 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'H' and resid 126 through 130 removed outlier: 3.783A pdb=" N LYS H 126 " --> pdb=" O GLN H 148 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ALA H 144 " --> pdb=" O LEU H 130 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N THR H 185 " --> pdb=" O VAL H 147 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLY H 149 " --> pdb=" O TYR H 183 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N TYR H 183 " --> pdb=" O GLY H 149 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N SER H 186 " --> pdb=" O PHE H 172 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE H 172 " --> pdb=" O SER H 186 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'H' and resid 157 through 160 removed outlier: 3.529A pdb=" N SER H 157 " --> pdb=" O LYS H 207 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL H 202 " --> pdb=" O VAL H 218 " (cutoff:3.500A) 399 hydrogen bonds defined for protein. 1101 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: 6.23 Time building geometry restraints manager: 7.22 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.12 - 1.47: 8299 1.47 - 1.83: 8471 1.83 - 2.18: 3 2.18 - 2.53: 2 2.53 - 2.88: 1 Bond restraints: 16776 Sorted by residual: bond pdb=" C GLN P 673 " pdb=" N THR P 674 " ideal model delta sigma weight residual 1.333 2.878 -1.545 1.29e-02 6.01e+03 1.43e+04 bond pdb=" C LEU P1091 " pdb=" N THR P1092 " ideal model delta sigma weight residual 1.332 2.386 -1.053 1.40e-02 5.10e+03 5.66e+03 bond pdb=" CA HIS B 243 " pdb=" CB HIS B 243 " ideal model delta sigma weight residual 1.530 2.514 -0.984 1.58e-02 4.01e+03 3.88e+03 bond pdb=" C ILE P1958 " pdb=" N PHE P1959 " ideal model delta sigma weight residual 1.331 2.007 -0.676 1.40e-02 5.10e+03 2.33e+03 bond pdb=" CA VAL B 307 " pdb=" CB VAL B 307 " ideal model delta sigma weight residual 1.543 2.093 -0.550 1.32e-02 5.74e+03 1.73e+03 ... (remaining 16771 not shown) Histogram of bond angle deviations from ideal: 46.01 - 70.25: 4 70.25 - 94.49: 2 94.49 - 118.73: 14767 118.73 - 142.97: 8000 142.97 - 167.21: 7 Bond angle restraints: 22780 Sorted by residual: angle pdb=" C GLN P 673 " pdb=" N THR P 674 " pdb=" CA THR P 674 " ideal model delta sigma weight residual 122.63 46.01 76.62 1.44e+00 4.82e-01 2.83e+03 angle pdb=" O CYS B 242 " pdb=" C CYS B 242 " pdb=" N HIS B 243 " ideal model delta sigma weight residual 122.28 60.26 62.02 1.30e+00 5.92e-01 2.28e+03 angle pdb=" O GLN P 673 " pdb=" C GLN P 673 " pdb=" N THR P 674 " ideal model delta sigma weight residual 122.13 51.58 70.55 1.50e+00 4.44e-01 2.21e+03 angle pdb=" CA HIS B 243 " pdb=" CB HIS B 243 " pdb=" CG HIS B 243 " ideal model delta sigma weight residual 113.80 152.90 -39.10 1.00e+00 1.00e+00 1.53e+03 angle pdb=" O ILE P1958 " pdb=" C ILE P1958 " pdb=" N PHE P1959 " ideal model delta sigma weight residual 123.18 83.88 39.30 1.04e+00 9.25e-01 1.43e+03 ... (remaining 22775 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.92: 9291 26.92 - 53.84: 691 53.84 - 80.76: 125 80.76 - 107.68: 6 107.68 - 134.60: 1 Dihedral angle restraints: 10114 sinusoidal: 3845 harmonic: 6269 Sorted by residual: dihedral pdb=" CA TYR L 145 " pdb=" C TYR L 145 " pdb=" N PRO L 146 " pdb=" CA PRO L 146 " ideal model delta harmonic sigma weight residual 180.00 45.40 134.60 0 5.00e+00 4.00e-02 7.25e+02 dihedral pdb=" C VAL B 307 " pdb=" N VAL B 307 " pdb=" CA VAL B 307 " pdb=" CB VAL B 307 " ideal model delta harmonic sigma weight residual -122.00 -166.14 44.14 0 2.50e+00 1.60e-01 3.12e+02 dihedral pdb=" CA ALA H 85 " pdb=" C ALA H 85 " pdb=" N ALA H 86 " pdb=" CA ALA H 86 " ideal model delta harmonic sigma weight residual 180.00 -92.22 -87.78 0 5.00e+00 4.00e-02 3.08e+02 ... (remaining 10111 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.615: 2562 0.615 - 1.230: 4 1.230 - 1.844: 0 1.844 - 2.459: 0 2.459 - 3.074: 1 Chirality restraints: 2567 Sorted by residual: chirality pdb=" CB VAL B 307 " pdb=" CA VAL B 307 " pdb=" CG1 VAL B 307 " pdb=" CG2 VAL B 307 " both_signs ideal model delta sigma weight residual False -2.63 0.44 -3.07 2.00e-01 2.50e+01 2.36e+02 chirality pdb=" CA ALA H 86 " pdb=" N ALA H 86 " pdb=" C ALA H 86 " pdb=" CB ALA H 86 " both_signs ideal model delta sigma weight residual False 2.48 1.30 1.18 2.00e-01 2.50e+01 3.48e+01 chirality pdb=" CA VAL B 307 " pdb=" N VAL B 307 " pdb=" C VAL B 307 " pdb=" CB VAL B 307 " both_signs ideal model delta sigma weight residual False 2.44 1.35 1.09 2.00e-01 2.50e+01 2.99e+01 ... (remaining 2564 not shown) Planarity restraints: 2961 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLN P 673 " -0.185 2.00e-02 2.50e+03 2.71e-01 7.35e+02 pdb=" C GLN P 673 " 0.440 2.00e-02 2.50e+03 pdb=" O GLN P 673 " -0.257 2.00e-02 2.50e+03 pdb=" N THR P 674 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE P1958 " -0.178 2.00e-02 2.50e+03 2.67e-01 7.15e+02 pdb=" C ILE P1958 " 0.444 2.00e-02 2.50e+03 pdb=" O ILE P1958 " -0.237 2.00e-02 2.50e+03 pdb=" N PHE P1959 " -0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU P1091 " -0.156 2.00e-02 2.50e+03 2.48e-01 6.14e+02 pdb=" C LEU P1091 " 0.419 2.00e-02 2.50e+03 pdb=" O LEU P1091 " -0.206 2.00e-02 2.50e+03 pdb=" N THR P1092 " -0.056 2.00e-02 2.50e+03 ... (remaining 2958 not shown) Histogram of nonbonded interaction distances: 0.47 - 1.35: 27 1.35 - 2.24: 234 2.24 - 3.13: 13716 3.13 - 4.01: 43048 4.01 - 4.90: 75031 Warning: very small nonbonded interaction distances. Nonbonded interactions: 132056 Sorted by model distance: nonbonded pdb=" O CYS A 299 " pdb=" SG CYS B 241 " model vdw 0.468 3.400 nonbonded pdb=" ND2 ASN P 779 " pdb=" CA LEU P 786 " model vdw 0.597 3.550 nonbonded pdb=" ND2 ASN P 684 " pdb=" N ASP P1106 " model vdw 0.682 3.200 nonbonded pdb=" CG GLU P 924 " pdb=" OD1 ASN P1361 " model vdw 0.697 3.440 nonbonded pdb=" CZ ARG B 250 " pdb=" OG1 THR B 267 " model vdw 0.767 3.270 ... (remaining 132051 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = (chain 'B' and resid 242 through 450) } 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=0.40 max=1.00 mean=0.99 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.780 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: 0.020 Extract box with map and model: 3.610 Check model and map are aligned: 0.250 Set scattering table: 0.160 Process input model: 45.510 Find NCS groups from input model: 0.530 Set up NCS constraints: 0.070 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:3.130 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 54.070 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5396 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 : 0.023 1.545 16776 Z= 1.607 Angle : 1.934 76.622 22780 Z= 1.415 Chirality : 0.118 3.074 2567 Planarity : 0.012 0.271 2961 Dihedral : 18.035 134.597 6059 Min Nonbonded Distance : 0.468 Molprobity Statistics. All-atom Clashscore : 73.73 Ramachandran Plot: Outliers : 1.73 % Allowed : 6.09 % Favored : 92.17 % Rotamer: Outliers : 18.43 % Allowed : 10.79 % Favored : 70.78 % Cbeta Deviations : 1.54 % Peptide Plane: Cis-proline : 1.08 % Cis-general : 0.00 % Twisted Proline : 5.38 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.93 (0.17), residues: 2134 helix: -0.64 (0.23), residues: 438 sheet: -0.34 (0.27), residues: 405 loop : -1.91 (0.15), residues: 1291 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP H 109 HIS 0.046 0.002 HIS B 243 PHE 0.017 0.001 PHE P1396 TYR 0.017 0.001 TYR P 982 ARG 0.003 0.000 ARG P1747 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4268 Ramachandran restraints generated. 2134 Oldfield, 0 Emsley, 2134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4268 Ramachandran restraints generated. 2134 Oldfield, 0 Emsley, 2134 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 704 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 383 time to evaluate : 1.538 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 788 LYS cc_start: 0.8594 (mttt) cc_final: 0.8320 (tmtt) REVERT: P 846 PHE cc_start: 0.7761 (m-80) cc_final: 0.7530 (m-10) REVERT: P 971 LEU cc_start: 0.7736 (OUTLIER) cc_final: 0.7386 (tp) REVERT: P 1024 VAL cc_start: 0.8445 (p) cc_final: 0.8228 (p) REVERT: P 1053 VAL cc_start: 0.7277 (OUTLIER) cc_final: 0.7021 (p) REVERT: P 1291 ASP cc_start: 0.6640 (t0) cc_final: 0.6365 (m-30) REVERT: P 1345 ASN cc_start: 0.6315 (t0) cc_final: 0.5827 (t0) REVERT: P 1388 THR cc_start: 0.7082 (m) cc_final: 0.6239 (m) REVERT: P 1471 MET cc_start: 0.6996 (ttt) cc_final: 0.5685 (pmm) REVERT: P 1515 TRP cc_start: 0.6470 (m100) cc_final: 0.6184 (m100) REVERT: P 1554 PHE cc_start: 0.5586 (m-80) cc_final: 0.5164 (m-10) REVERT: P 1603 THR cc_start: 0.6971 (t) cc_final: 0.6763 (t) REVERT: P 1611 ASP cc_start: 0.6390 (t70) cc_final: 0.6107 (t70) REVERT: P 1614 ILE cc_start: 0.7185 (mm) cc_final: 0.6853 (mm) REVERT: P 1634 LEU cc_start: 0.6214 (OUTLIER) cc_final: 0.5954 (pp) REVERT: P 1809 LEU cc_start: 0.6146 (tp) cc_final: 0.5761 (tp) REVERT: P 1894 TRP cc_start: 0.1263 (OUTLIER) cc_final: 0.0757 (t60) REVERT: A 260 SER cc_start: -0.1195 (OUTLIER) cc_final: -0.1548 (m) REVERT: A 280 THR cc_start: 0.9251 (OUTLIER) cc_final: 0.8946 (p) REVERT: A 319 LYS cc_start: 0.5485 (OUTLIER) cc_final: 0.4135 (tmtt) REVERT: A 356 SER cc_start: -0.1075 (OUTLIER) cc_final: -0.1494 (m) REVERT: A 358 GLU cc_start: 0.3379 (OUTLIER) cc_final: 0.2906 (tm-30) REVERT: A 383 TRP cc_start: 0.2837 (m100) cc_final: 0.2540 (t-100) REVERT: A 393 GLU cc_start: 0.1517 (OUTLIER) cc_final: 0.0847 (pm20) REVERT: A 394 LYS cc_start: 0.4161 (OUTLIER) cc_final: 0.2984 (mptt) REVERT: A 395 TYR cc_start: 0.2706 (OUTLIER) cc_final: 0.1525 (t80) REVERT: A 404 PRO cc_start: 0.4425 (Cg_endo) cc_final: 0.4222 (Cg_exo) REVERT: A 408 THR cc_start: 0.4136 (OUTLIER) cc_final: 0.3556 (p) REVERT: A 416 ILE cc_start: 0.4750 (OUTLIER) cc_final: 0.4376 (pt) REVERT: A 426 LYS cc_start: 0.6654 (OUTLIER) cc_final: 0.5608 (tptm) REVERT: B 272 ARG cc_start: 0.5696 (OUTLIER) cc_final: 0.5028 (mtp85) REVERT: B 291 GLN cc_start: 0.1375 (OUTLIER) cc_final: 0.0995 (mt0) REVERT: B 316 ASN cc_start: 0.8574 (OUTLIER) cc_final: 0.8098 (m110) REVERT: B 348 GLU cc_start: 0.3181 (OUTLIER) cc_final: 0.2888 (tt0) REVERT: B 352 LEU cc_start: 0.2558 (OUTLIER) cc_final: 0.2233 (tt) REVERT: B 394 LYS cc_start: 0.0137 (OUTLIER) cc_final: -0.0118 (mttt) REVERT: B 402 GLN cc_start: -0.1701 (OUTLIER) cc_final: -0.2064 (tp40) REVERT: B 422 GLU cc_start: 0.2674 (OUTLIER) cc_final: 0.1723 (mm-30) REVERT: L 160 GLN cc_start: 0.7496 (OUTLIER) cc_final: 0.7241 (tp40) REVERT: L 212 LYS cc_start: 0.7027 (OUTLIER) cc_final: 0.6543 (mtpt) REVERT: L 215 ASN cc_start: 0.8003 (OUTLIER) cc_final: 0.7510 (p0) REVERT: H 128 PHE cc_start: 0.7696 (OUTLIER) cc_final: 0.5919 (m-80) REVERT: H 136 GLN cc_start: 0.6175 (OUTLIER) cc_final: 0.5277 (mt0) REVERT: H 200 LYS cc_start: 0.7565 (OUTLIER) cc_final: 0.6921 (tppt) outliers start: 321 outliers final: 119 residues processed: 657 average time/residue: 0.3183 time to fit residues: 299.3958 Evaluate side-chains 382 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 234 time to evaluate : 1.853 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 774 LYS Chi-restraints excluded: chain P residue 776 GLU Chi-restraints excluded: chain P residue 778 THR Chi-restraints excluded: chain P residue 781 THR Chi-restraints excluded: chain P residue 828 ILE Chi-restraints excluded: chain P residue 964 THR Chi-restraints excluded: chain P residue 971 LEU Chi-restraints excluded: chain P residue 1053 VAL Chi-restraints excluded: chain P residue 1068 SER Chi-restraints excluded: chain P residue 1081 ILE Chi-restraints excluded: chain P residue 1082 VAL Chi-restraints excluded: chain P residue 1087 GLU Chi-restraints excluded: chain P residue 1200 ASP Chi-restraints excluded: chain P residue 1444 THR Chi-restraints excluded: chain P residue 1551 GLU Chi-restraints excluded: chain P residue 1634 LEU Chi-restraints excluded: chain P residue 1894 TRP Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 260 SER Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 267 THR Chi-restraints excluded: chain A residue 272 ARG Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 279 PHE Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 285 SER Chi-restraints excluded: chain A residue 295 GLU Chi-restraints excluded: chain A residue 319 LYS Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 327 TYR Chi-restraints excluded: chain A residue 331 LYS Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 356 SER Chi-restraints excluded: chain A residue 358 GLU Chi-restraints excluded: chain A residue 365 VAL Chi-restraints excluded: chain A residue 368 THR Chi-restraints excluded: chain A residue 370 LEU Chi-restraints excluded: chain A residue 377 LYS Chi-restraints excluded: chain A residue 384 LEU Chi-restraints excluded: chain A residue 393 GLU Chi-restraints excluded: chain A residue 394 LYS Chi-restraints excluded: chain A residue 395 TYR Chi-restraints excluded: chain A residue 408 THR Chi-restraints excluded: chain A residue 413 VAL Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 417 LEU Chi-restraints excluded: chain A residue 426 LYS Chi-restraints excluded: chain A residue 430 PHE Chi-restraints excluded: chain A residue 443 PHE Chi-restraints excluded: chain A residue 446 LYS Chi-restraints excluded: chain A residue 447 THR Chi-restraints excluded: chain A residue 448 ILE Chi-restraints excluded: chain A residue 450 ARG Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 249 HIS Chi-restraints excluded: chain B residue 250 ARG Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 266 CYS Chi-restraints excluded: chain B residue 269 THR Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 272 ARG Chi-restraints excluded: chain B residue 279 PHE Chi-restraints excluded: chain B residue 291 GLN Chi-restraints excluded: chain B residue 299 CYS Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 308 LEU Chi-restraints excluded: chain B residue 316 ASN Chi-restraints excluded: chain B residue 331 LYS Chi-restraints excluded: chain B residue 334 LEU Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 339 SER Chi-restraints excluded: chain B residue 340 LYS Chi-restraints excluded: chain B residue 345 PHE Chi-restraints excluded: chain B residue 348 GLU Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 352 LEU Chi-restraints excluded: chain B residue 374 PHE Chi-restraints excluded: chain B residue 378 ASP Chi-restraints excluded: chain B residue 380 LEU Chi-restraints excluded: chain B residue 385 GLN Chi-restraints excluded: chain B residue 387 SER Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 394 LYS Chi-restraints excluded: chain B residue 398 TRP Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 402 GLN Chi-restraints excluded: chain B residue 405 SER Chi-restraints excluded: chain B residue 410 THR Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 422 GLU Chi-restraints excluded: chain B residue 426 LYS Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain L residue 11 LEU Chi-restraints excluded: chain L residue 38 LEU Chi-restraints excluded: chain L residue 110 GLU Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain L residue 134 THR Chi-restraints excluded: chain L residue 139 CYS Chi-restraints excluded: chain L residue 141 LEU Chi-restraints excluded: chain L residue 148 GLU Chi-restraints excluded: chain L residue 160 GLN Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain L residue 175 ASP Chi-restraints excluded: chain L residue 184 LEU Chi-restraints excluded: chain L residue 203 HIS Chi-restraints excluded: chain L residue 207 SER Chi-restraints excluded: chain L residue 210 VAL Chi-restraints excluded: chain L residue 212 LYS Chi-restraints excluded: chain L residue 215 ASN Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 7 SER Chi-restraints excluded: chain H residue 19 LYS Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 83 LEU Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 114 LEU Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 128 PHE Chi-restraints excluded: chain H residue 130 LEU Chi-restraints excluded: chain H residue 134 SER Chi-restraints excluded: chain H residue 136 GLN Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 153 GLN Chi-restraints excluded: chain H residue 154 GLU Chi-restraints excluded: chain H residue 161 SER Chi-restraints excluded: chain H residue 170 ARG Chi-restraints excluded: chain H residue 179 SER Chi-restraints excluded: chain H residue 186 SER Chi-restraints excluded: chain H residue 187 SER Chi-restraints excluded: chain H residue 189 LEU Chi-restraints excluded: chain H residue 191 LEU Chi-restraints excluded: chain H residue 194 THR Chi-restraints excluded: chain H residue 196 CYS Chi-restraints excluded: chain H residue 200 LYS Chi-restraints excluded: chain H residue 202 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 220 CYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 179 optimal weight: 9.9990 chunk 161 optimal weight: 7.9990 chunk 89 optimal weight: 5.9990 chunk 55 optimal weight: 6.9990 chunk 108 optimal weight: 1.9990 chunk 86 optimal weight: 0.9990 chunk 166 optimal weight: 2.9990 chunk 64 optimal weight: 3.9990 chunk 101 optimal weight: 5.9990 chunk 124 optimal weight: 5.9990 chunk 193 optimal weight: 7.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 673 GLN ** P 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 835 ASN P 840 ASN P 868 ASN ** P1089 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P1114 HIS ** P1166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P1324 ASN P1380 HIS P1399 ASN ** P1654 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1681 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1825 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P1903 ASN ** P1961 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 249 HIS A 291 GLN ** A 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 243 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 350 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 27 GLN L 129 GLN ** L 194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 153 GLN ** H 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6116 moved from start: 0.4579 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.108 16776 Z= 0.406 Angle : 0.950 18.763 22780 Z= 0.496 Chirality : 0.051 0.302 2567 Planarity : 0.007 0.094 2961 Dihedral : 12.639 88.744 2618 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 28.45 Ramachandran Plot: Outliers : 0.47 % Allowed : 6.64 % Favored : 92.90 % Rotamer: Outliers : 11.02 % Allowed : 19.52 % Favored : 69.46 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.00 % Twisted Proline : 1.08 % Twisted General : 0.15 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.14 (0.17), residues: 2140 helix: -0.59 (0.23), residues: 444 sheet: -0.84 (0.26), residues: 412 loop : -2.00 (0.15), residues: 1284 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.004 TRP H 160 HIS 0.017 0.003 HIS B 243 PHE 0.032 0.004 PHE P1109 TYR 0.038 0.003 TYR H 97 ARG 0.007 0.001 ARG L 108 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 418 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 226 time to evaluate : 1.871 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 769 LEU cc_start: 0.4112 (OUTLIER) cc_final: 0.3770 (mp) REVERT: P 770 ASP cc_start: 0.4476 (OUTLIER) cc_final: 0.4081 (m-30) REVERT: P 788 LYS cc_start: 0.8680 (mttt) cc_final: 0.8369 (tmtt) REVERT: P 971 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.7499 (tp) REVERT: P 1051 ASN cc_start: 0.5429 (OUTLIER) cc_final: 0.5054 (p0) REVERT: P 1053 VAL cc_start: 0.7870 (OUTLIER) cc_final: 0.7546 (p) REVERT: P 1223 TYR cc_start: 0.1199 (p90) cc_final: 0.0832 (p90) REVERT: P 1388 THR cc_start: 0.7881 (m) cc_final: 0.7524 (m) REVERT: P 1449 LYS cc_start: 0.6054 (OUTLIER) cc_final: 0.5569 (mtmt) REVERT: P 1458 LEU cc_start: 0.5797 (OUTLIER) cc_final: 0.5441 (tt) REVERT: P 1471 MET cc_start: 0.7019 (ttt) cc_final: 0.5704 (pmm) REVERT: P 1507 ARG cc_start: 0.5123 (mtm-85) cc_final: 0.3263 (mmt-90) REVERT: P 1513 ASP cc_start: 0.6944 (t0) cc_final: 0.5870 (t0) REVERT: P 1561 MET cc_start: 0.7104 (tmm) cc_final: 0.6643 (tmm) REVERT: P 1600 ILE cc_start: 0.7911 (mm) cc_final: 0.7619 (mm) REVERT: P 1614 ILE cc_start: 0.6912 (mm) cc_final: 0.6655 (mm) REVERT: P 1894 TRP cc_start: 0.1554 (OUTLIER) cc_final: 0.0758 (t60) REVERT: A 299 CYS cc_start: 0.4501 (OUTLIER) cc_final: 0.3894 (t) REVERT: A 302 TYR cc_start: 0.5337 (t80) cc_final: 0.4911 (t80) REVERT: A 358 GLU cc_start: 0.3021 (OUTLIER) cc_final: 0.2723 (tm-30) REVERT: A 395 TYR cc_start: 0.2199 (OUTLIER) cc_final: 0.1815 (t80) REVERT: A 416 ILE cc_start: 0.5574 (OUTLIER) cc_final: 0.5272 (pt) REVERT: A 426 LYS cc_start: 0.6358 (OUTLIER) cc_final: 0.5587 (tppt) REVERT: A 450 ARG cc_start: 0.2273 (OUTLIER) cc_final: 0.1995 (ttt180) REVERT: B 316 ASN cc_start: 0.8432 (t0) cc_final: 0.8002 (m110) REVERT: B 344 THR cc_start: 0.5828 (OUTLIER) cc_final: 0.5597 (p) REVERT: B 393 GLU cc_start: 0.7623 (tm-30) cc_final: 0.6066 (mm-30) REVERT: B 422 GLU cc_start: 0.2921 (OUTLIER) cc_final: 0.1941 (mm-30) REVERT: L 54 TYR cc_start: 0.5277 (p90) cc_final: 0.4151 (t80) REVERT: L 215 ASN cc_start: 0.8123 (OUTLIER) cc_final: 0.7795 (p0) REVERT: H 51 ILE cc_start: 0.8751 (OUTLIER) cc_final: 0.8536 (tp) outliers start: 192 outliers final: 108 residues processed: 402 average time/residue: 0.2924 time to fit residues: 174.6680 Evaluate side-chains 290 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 164 time to evaluate : 1.714 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 680 LEU Chi-restraints excluded: chain P residue 769 LEU Chi-restraints excluded: chain P residue 770 ASP Chi-restraints excluded: chain P residue 774 LYS Chi-restraints excluded: chain P residue 776 GLU Chi-restraints excluded: chain P residue 778 THR Chi-restraints excluded: chain P residue 781 THR Chi-restraints excluded: chain P residue 804 LEU Chi-restraints excluded: chain P residue 828 ILE Chi-restraints excluded: chain P residue 854 VAL Chi-restraints excluded: chain P residue 872 SER Chi-restraints excluded: chain P residue 939 THR Chi-restraints excluded: chain P residue 953 THR Chi-restraints excluded: chain P residue 964 THR Chi-restraints excluded: chain P residue 971 LEU Chi-restraints excluded: chain P residue 981 SER Chi-restraints excluded: chain P residue 1020 VAL Chi-restraints excluded: chain P residue 1038 THR Chi-restraints excluded: chain P residue 1048 SER Chi-restraints excluded: chain P residue 1051 ASN Chi-restraints excluded: chain P residue 1053 VAL Chi-restraints excluded: chain P residue 1065 SER Chi-restraints excluded: chain P residue 1068 SER Chi-restraints excluded: chain P residue 1081 ILE Chi-restraints excluded: chain P residue 1082 VAL Chi-restraints excluded: chain P residue 1088 ILE Chi-restraints excluded: chain P residue 1089 ASN Chi-restraints excluded: chain P residue 1125 ASN Chi-restraints excluded: chain P residue 1144 LEU Chi-restraints excluded: chain P residue 1172 VAL Chi-restraints excluded: chain P residue 1232 VAL Chi-restraints excluded: chain P residue 1252 ILE Chi-restraints excluded: chain P residue 1256 VAL Chi-restraints excluded: chain P residue 1328 VAL Chi-restraints excluded: chain P residue 1396 PHE Chi-restraints excluded: chain P residue 1449 LYS Chi-restraints excluded: chain P residue 1458 LEU Chi-restraints excluded: chain P residue 1487 HIS Chi-restraints excluded: chain P residue 1534 TYR Chi-restraints excluded: chain P residue 1537 TYR Chi-restraints excluded: chain P residue 1551 GLU Chi-restraints excluded: chain P residue 1575 ASN Chi-restraints excluded: chain P residue 1584 ASP Chi-restraints excluded: chain P residue 1634 LEU Chi-restraints excluded: chain P residue 1667 VAL Chi-restraints excluded: chain P residue 1680 LEU Chi-restraints excluded: chain P residue 1706 LEU Chi-restraints excluded: chain P residue 1735 THR Chi-restraints excluded: chain P residue 1838 ASN Chi-restraints excluded: chain P residue 1877 ASP Chi-restraints excluded: chain P residue 1894 TRP Chi-restraints excluded: chain P residue 1899 THR Chi-restraints excluded: chain P residue 1937 HIS Chi-restraints excluded: chain P residue 1956 SER Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 267 THR Chi-restraints excluded: chain A residue 285 SER Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 295 GLU Chi-restraints excluded: chain A residue 299 CYS Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 358 GLU Chi-restraints excluded: chain A residue 370 LEU Chi-restraints excluded: chain A residue 377 LYS Chi-restraints excluded: chain A residue 384 LEU Chi-restraints excluded: chain A residue 393 GLU Chi-restraints excluded: chain A residue 395 TYR Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 413 VAL Chi-restraints excluded: chain A residue 416 ILE Chi-restraints excluded: chain A residue 426 LYS Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 448 ILE Chi-restraints excluded: chain A residue 450 ARG Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 260 SER Chi-restraints excluded: chain B residue 266 CYS Chi-restraints excluded: chain B residue 279 PHE Chi-restraints excluded: chain B residue 308 LEU Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 344 THR Chi-restraints excluded: chain B residue 345 PHE Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 374 PHE Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 396 LEU Chi-restraints excluded: chain B residue 398 TRP Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 411 PHE Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 422 GLU Chi-restraints excluded: chain B residue 426 LYS Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain L residue 38 LEU Chi-restraints excluded: chain L residue 53 ILE Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 126 SER Chi-restraints excluded: chain L residue 131 LYS Chi-restraints excluded: chain L residue 148 GLU Chi-restraints excluded: chain L residue 175 ASP Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 203 HIS Chi-restraints excluded: chain L residue 214 PHE Chi-restraints excluded: chain L residue 215 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 130 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 161 SER Chi-restraints excluded: chain H residue 187 SER Chi-restraints excluded: chain H residue 196 CYS Chi-restraints excluded: chain H residue 200 LYS Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 220 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 107 optimal weight: 4.9990 chunk 60 optimal weight: 1.9990 chunk 160 optimal weight: 8.9990 chunk 131 optimal weight: 9.9990 chunk 53 optimal weight: 0.2980 chunk 193 optimal weight: 20.0000 chunk 209 optimal weight: 0.6980 chunk 172 optimal weight: 50.0000 chunk 192 optimal weight: 4.9990 chunk 66 optimal weight: 0.9980 chunk 155 optimal weight: 7.9990 overall best weight: 1.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P 673 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 921 ASN P 942 ASN P1089 ASN ** P1125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P1143 ASN P1166 GLN ** P1306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P1379 GLN P1511 HIS ** P1654 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1748 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1758 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P1838 ASN ** B 243 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 350 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 194 HIS ** H 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6186 moved from start: 0.5499 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 16776 Z= 0.263 Angle : 0.773 20.257 22780 Z= 0.394 Chirality : 0.045 0.270 2567 Planarity : 0.006 0.095 2961 Dihedral : 9.762 86.213 2449 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 24.64 Ramachandran Plot: Outliers : 0.19 % Allowed : 7.20 % Favored : 92.62 % Rotamer: Outliers : 7.86 % Allowed : 23.59 % Favored : 68.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.00 % Twisted Proline : 1.08 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.06 (0.17), residues: 2140 helix: -0.31 (0.24), residues: 438 sheet: -0.85 (0.27), residues: 369 loop : -1.98 (0.15), residues: 1333 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP P1515 HIS 0.013 0.002 HIS P1184 PHE 0.027 0.002 PHE P1109 TYR 0.020 0.002 TYR H 97 ARG 0.009 0.001 ARG P1844 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 322 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 185 time to evaluate : 1.731 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 712 ASP cc_start: 0.6970 (p0) cc_final: 0.6575 (p0) REVERT: P 788 LYS cc_start: 0.8625 (mttt) cc_final: 0.8343 (tmtt) REVERT: P 922 THR cc_start: 0.6003 (p) cc_final: 0.5379 (t) REVERT: P 948 SER cc_start: 0.8993 (p) cc_final: 0.8437 (t) REVERT: P 971 LEU cc_start: 0.8309 (tp) cc_final: 0.7995 (tp) REVERT: P 973 ASP cc_start: 0.7807 (m-30) cc_final: 0.7481 (m-30) REVERT: P 1053 VAL cc_start: 0.7755 (OUTLIER) cc_final: 0.7461 (p) REVERT: P 1223 TYR cc_start: 0.1639 (p90) cc_final: 0.1030 (p90) REVERT: P 1449 LYS cc_start: 0.6237 (OUTLIER) cc_final: 0.5687 (mtmt) REVERT: P 1507 ARG cc_start: 0.5125 (mtm-85) cc_final: 0.2814 (mmt-90) REVERT: P 1561 MET cc_start: 0.7044 (tmm) cc_final: 0.6709 (tmm) REVERT: P 1717 LYS cc_start: 0.8412 (ttpt) cc_final: 0.8114 (ttpp) REVERT: P 1894 TRP cc_start: 0.1399 (OUTLIER) cc_final: 0.0672 (t60) REVERT: A 302 TYR cc_start: 0.5560 (t80) cc_final: 0.5223 (t80) REVERT: A 358 GLU cc_start: 0.3200 (OUTLIER) cc_final: 0.2565 (tm-30) REVERT: A 395 TYR cc_start: 0.2522 (OUTLIER) cc_final: 0.1775 (t80) REVERT: A 426 LYS cc_start: 0.6547 (OUTLIER) cc_final: 0.5813 (tppt) REVERT: B 266 CYS cc_start: 0.0590 (OUTLIER) cc_final: -0.0421 (p) REVERT: B 316 ASN cc_start: 0.8291 (t0) cc_final: 0.7865 (m110) REVERT: B 344 THR cc_start: 0.6106 (OUTLIER) cc_final: 0.5795 (p) REVERT: B 422 GLU cc_start: 0.3290 (OUTLIER) cc_final: 0.2340 (mm-30) REVERT: L 215 ASN cc_start: 0.8059 (OUTLIER) cc_final: 0.7665 (p0) REVERT: H 200 LYS cc_start: 0.8181 (OUTLIER) cc_final: 0.7086 (tppt) outliers start: 137 outliers final: 93 residues processed: 315 average time/residue: 0.2654 time to fit residues: 128.0242 Evaluate side-chains 262 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 158 time to evaluate : 1.727 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 680 LEU Chi-restraints excluded: chain P residue 702 VAL Chi-restraints excluded: chain P residue 728 ILE Chi-restraints excluded: chain P residue 743 VAL Chi-restraints excluded: chain P residue 770 ASP Chi-restraints excluded: chain P residue 774 LYS Chi-restraints excluded: chain P residue 778 THR Chi-restraints excluded: chain P residue 781 THR Chi-restraints excluded: chain P residue 822 THR Chi-restraints excluded: chain P residue 828 ILE Chi-restraints excluded: chain P residue 854 VAL Chi-restraints excluded: chain P residue 872 SER Chi-restraints excluded: chain P residue 925 THR Chi-restraints excluded: chain P residue 939 THR Chi-restraints excluded: chain P residue 944 SER Chi-restraints excluded: chain P residue 964 THR Chi-restraints excluded: chain P residue 990 VAL Chi-restraints excluded: chain P residue 1053 VAL Chi-restraints excluded: chain P residue 1065 SER Chi-restraints excluded: chain P residue 1076 LEU Chi-restraints excluded: chain P residue 1081 ILE Chi-restraints excluded: chain P residue 1082 VAL Chi-restraints excluded: chain P residue 1169 THR Chi-restraints excluded: chain P residue 1172 VAL Chi-restraints excluded: chain P residue 1230 LYS Chi-restraints excluded: chain P residue 1252 ILE Chi-restraints excluded: chain P residue 1256 VAL Chi-restraints excluded: chain P residue 1291 ASP Chi-restraints excluded: chain P residue 1328 VAL Chi-restraints excluded: chain P residue 1385 LEU Chi-restraints excluded: chain P residue 1410 THR Chi-restraints excluded: chain P residue 1449 LYS Chi-restraints excluded: chain P residue 1487 HIS Chi-restraints excluded: chain P residue 1534 TYR Chi-restraints excluded: chain P residue 1553 LYS Chi-restraints excluded: chain P residue 1575 ASN Chi-restraints excluded: chain P residue 1634 LEU Chi-restraints excluded: chain P residue 1648 ILE Chi-restraints excluded: chain P residue 1667 VAL Chi-restraints excluded: chain P residue 1680 LEU Chi-restraints excluded: chain P residue 1702 ILE Chi-restraints excluded: chain P residue 1723 VAL Chi-restraints excluded: chain P residue 1735 THR Chi-restraints excluded: chain P residue 1774 ASN Chi-restraints excluded: chain P residue 1838 ASN Chi-restraints excluded: chain P residue 1894 TRP Chi-restraints excluded: chain P residue 1899 THR Chi-restraints excluded: chain P residue 1937 HIS Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 295 GLU Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 358 GLU Chi-restraints excluded: chain A residue 370 LEU Chi-restraints excluded: chain A residue 377 LYS Chi-restraints excluded: chain A residue 384 LEU Chi-restraints excluded: chain A residue 393 GLU Chi-restraints excluded: chain A residue 395 TYR Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 413 VAL Chi-restraints excluded: chain A residue 426 LYS Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 448 ILE Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 250 ARG Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 266 CYS Chi-restraints excluded: chain B residue 279 PHE Chi-restraints excluded: chain B residue 344 THR Chi-restraints excluded: chain B residue 345 PHE Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 374 PHE Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 396 LEU Chi-restraints excluded: chain B residue 398 TRP Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 422 GLU Chi-restraints excluded: chain B residue 426 LYS Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain L residue 38 LEU Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 127 ASP Chi-restraints excluded: chain L residue 155 VAL Chi-restraints excluded: chain L residue 175 ASP Chi-restraints excluded: chain L residue 203 HIS Chi-restraints excluded: chain L residue 215 ASN Chi-restraints excluded: chain H residue 17 SER Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 130 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 187 SER Chi-restraints excluded: chain H residue 196 CYS Chi-restraints excluded: chain H residue 200 LYS Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 220 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 191 optimal weight: 0.4980 chunk 145 optimal weight: 4.9990 chunk 100 optimal weight: 4.9990 chunk 21 optimal weight: 0.9990 chunk 92 optimal weight: 0.6980 chunk 130 optimal weight: 7.9990 chunk 194 optimal weight: 0.0670 chunk 205 optimal weight: 4.9990 chunk 101 optimal weight: 0.6980 chunk 184 optimal weight: 10.0000 chunk 55 optimal weight: 5.9990 overall best weight: 0.5920 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 673 GLN ** P1654 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1748 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1758 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6140 moved from start: 0.5841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 16776 Z= 0.198 Angle : 0.677 13.710 22780 Z= 0.345 Chirality : 0.043 0.269 2567 Planarity : 0.005 0.078 2961 Dihedral : 8.727 88.235 2421 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 20.80 Ramachandran Plot: Outliers : 0.23 % Allowed : 6.78 % Favored : 92.99 % Rotamer: Outliers : 6.66 % Allowed : 25.95 % Favored : 67.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.00 % Twisted Proline : 1.08 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.99 (0.17), residues: 2140 helix: -0.11 (0.25), residues: 441 sheet: -0.87 (0.27), residues: 379 loop : -1.98 (0.15), residues: 1320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP P1004 HIS 0.010 0.001 HIS P1184 PHE 0.021 0.002 PHE P1879 TYR 0.015 0.002 TYR L 145 ARG 0.005 0.001 ARG P1844 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 178 time to evaluate : 1.882 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 712 ASP cc_start: 0.7102 (p0) cc_final: 0.6772 (p0) REVERT: P 788 LYS cc_start: 0.8586 (mttt) cc_final: 0.8331 (tmtt) REVERT: P 922 THR cc_start: 0.6355 (p) cc_final: 0.5493 (t) REVERT: P 948 SER cc_start: 0.9074 (p) cc_final: 0.8550 (t) REVERT: P 971 LEU cc_start: 0.8328 (tp) cc_final: 0.7967 (tp) REVERT: P 973 ASP cc_start: 0.7677 (m-30) cc_final: 0.7386 (m-30) REVERT: P 1223 TYR cc_start: 0.1841 (p90) cc_final: 0.1001 (p90) REVERT: P 1507 ARG cc_start: 0.5056 (mtm-85) cc_final: 0.2969 (mmt-90) REVERT: P 1589 MET cc_start: 0.7802 (mmp) cc_final: 0.7518 (mmp) REVERT: P 1614 ILE cc_start: 0.6780 (mm) cc_final: 0.6495 (mm) REVERT: P 1623 ASN cc_start: 0.6424 (OUTLIER) cc_final: 0.5046 (m-40) REVERT: P 1717 LYS cc_start: 0.8489 (ttpt) cc_final: 0.8134 (ttpp) REVERT: P 1894 TRP cc_start: 0.1180 (OUTLIER) cc_final: 0.0534 (t60) REVERT: A 302 TYR cc_start: 0.5534 (t80) cc_final: 0.5230 (t80) REVERT: A 358 GLU cc_start: 0.3763 (OUTLIER) cc_final: 0.3493 (tm-30) REVERT: A 395 TYR cc_start: 0.2327 (OUTLIER) cc_final: 0.1591 (t80) REVERT: B 316 ASN cc_start: 0.8295 (t0) cc_final: 0.7878 (m110) REVERT: B 344 THR cc_start: 0.6133 (OUTLIER) cc_final: 0.5677 (p) REVERT: B 411 PHE cc_start: -0.0074 (OUTLIER) cc_final: -0.0834 (m-80) REVERT: B 413 VAL cc_start: 0.0852 (OUTLIER) cc_final: 0.0629 (p) REVERT: B 446 LYS cc_start: 0.6144 (OUTLIER) cc_final: 0.4527 (tttt) REVERT: L 175 ASP cc_start: 0.8544 (OUTLIER) cc_final: 0.7238 (p0) REVERT: L 215 ASN cc_start: 0.7896 (OUTLIER) cc_final: 0.7564 (p0) outliers start: 116 outliers final: 81 residues processed: 288 average time/residue: 0.2699 time to fit residues: 120.3794 Evaluate side-chains 253 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 162 time to evaluate : 1.866 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 679 LYS Chi-restraints excluded: chain P residue 700 GLN Chi-restraints excluded: chain P residue 702 VAL Chi-restraints excluded: chain P residue 743 VAL Chi-restraints excluded: chain P residue 774 LYS Chi-restraints excluded: chain P residue 778 THR Chi-restraints excluded: chain P residue 781 THR Chi-restraints excluded: chain P residue 804 LEU Chi-restraints excluded: chain P residue 822 THR Chi-restraints excluded: chain P residue 828 ILE Chi-restraints excluded: chain P residue 854 VAL Chi-restraints excluded: chain P residue 872 SER Chi-restraints excluded: chain P residue 939 THR Chi-restraints excluded: chain P residue 964 THR Chi-restraints excluded: chain P residue 990 VAL Chi-restraints excluded: chain P residue 1045 THR Chi-restraints excluded: chain P residue 1076 LEU Chi-restraints excluded: chain P residue 1081 ILE Chi-restraints excluded: chain P residue 1082 VAL Chi-restraints excluded: chain P residue 1172 VAL Chi-restraints excluded: chain P residue 1252 ILE Chi-restraints excluded: chain P residue 1256 VAL Chi-restraints excluded: chain P residue 1291 ASP Chi-restraints excluded: chain P residue 1299 LEU Chi-restraints excluded: chain P residue 1328 VAL Chi-restraints excluded: chain P residue 1385 LEU Chi-restraints excluded: chain P residue 1487 HIS Chi-restraints excluded: chain P residue 1534 TYR Chi-restraints excluded: chain P residue 1575 ASN Chi-restraints excluded: chain P residue 1623 ASN Chi-restraints excluded: chain P residue 1634 LEU Chi-restraints excluded: chain P residue 1680 LEU Chi-restraints excluded: chain P residue 1723 VAL Chi-restraints excluded: chain P residue 1737 VAL Chi-restraints excluded: chain P residue 1774 ASN Chi-restraints excluded: chain P residue 1894 TRP Chi-restraints excluded: chain P residue 1899 THR Chi-restraints excluded: chain P residue 1937 HIS Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 295 GLU Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 351 LEU Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 358 GLU Chi-restraints excluded: chain A residue 370 LEU Chi-restraints excluded: chain A residue 377 LYS Chi-restraints excluded: chain A residue 384 LEU Chi-restraints excluded: chain A residue 393 GLU Chi-restraints excluded: chain A residue 395 TYR Chi-restraints excluded: chain A residue 409 THR Chi-restraints excluded: chain A residue 413 VAL Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 448 ILE Chi-restraints excluded: chain B residue 243 HIS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 266 CYS Chi-restraints excluded: chain B residue 279 PHE Chi-restraints excluded: chain B residue 344 THR Chi-restraints excluded: chain B residue 345 PHE Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 374 PHE Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 398 TRP Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 411 PHE Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 426 LYS Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain L residue 10 SER Chi-restraints excluded: chain L residue 38 LEU Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 175 ASP Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 214 PHE Chi-restraints excluded: chain L residue 215 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 130 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 187 SER Chi-restraints excluded: chain H residue 196 CYS Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 220 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 171 optimal weight: 5.9990 chunk 116 optimal weight: 5.9990 chunk 2 optimal weight: 10.0000 chunk 153 optimal weight: 8.9990 chunk 84 optimal weight: 0.8980 chunk 175 optimal weight: 5.9990 chunk 142 optimal weight: 30.0000 chunk 0 optimal weight: 30.0000 chunk 105 optimal weight: 0.9980 chunk 184 optimal weight: 1.9990 chunk 51 optimal weight: 6.9990 overall best weight: 3.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 673 GLN ** P 791 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P1563 ASN ** P1654 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P1748 ASN P1758 HIS P1903 ASN B 402 GLN ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6448 moved from start: 0.6650 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 16776 Z= 0.332 Angle : 0.755 13.190 22780 Z= 0.393 Chirality : 0.045 0.302 2567 Planarity : 0.006 0.096 2961 Dihedral : 8.547 86.848 2406 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 27.77 Ramachandran Plot: Outliers : 0.23 % Allowed : 8.27 % Favored : 91.50 % Rotamer: Outliers : 8.15 % Allowed : 25.83 % Favored : 66.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.00 % Twisted Proline : 1.08 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.24 (0.17), residues: 2140 helix: -0.61 (0.23), residues: 428 sheet: -1.09 (0.25), residues: 410 loop : -2.01 (0.16), residues: 1302 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP P1004 HIS 0.015 0.002 HIS L 203 PHE 0.023 0.003 PHE P1887 TYR 0.034 0.003 TYR L 145 ARG 0.012 0.001 ARG L 147 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 317 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 175 time to evaluate : 1.850 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 700 GLN cc_start: 0.6259 (OUTLIER) cc_final: 0.5976 (tt0) REVERT: P 712 ASP cc_start: 0.7315 (p0) cc_final: 0.7101 (p0) REVERT: P 788 LYS cc_start: 0.8730 (mttt) cc_final: 0.8466 (tmtt) REVERT: P 820 LYS cc_start: 0.6343 (OUTLIER) cc_final: 0.5746 (mmmt) REVERT: P 922 THR cc_start: 0.7930 (p) cc_final: 0.7567 (p) REVERT: P 948 SER cc_start: 0.9214 (p) cc_final: 0.8876 (t) REVERT: P 971 LEU cc_start: 0.8729 (tp) cc_final: 0.8395 (tp) REVERT: P 1125 ASN cc_start: 0.6646 (OUTLIER) cc_final: 0.6399 (t0) REVERT: P 1372 TYR cc_start: 0.7166 (t80) cc_final: 0.6047 (t80) REVERT: P 1507 ARG cc_start: 0.5498 (mtm-85) cc_final: 0.3080 (mmt-90) REVERT: P 1614 ILE cc_start: 0.7359 (mm) cc_final: 0.7131 (mm) REVERT: P 1712 MET cc_start: 0.7812 (mmm) cc_final: 0.7094 (mmm) REVERT: P 1749 LEU cc_start: 0.6684 (mt) cc_final: 0.6358 (mt) REVERT: P 1772 GLU cc_start: 0.6702 (tp30) cc_final: 0.6186 (tp30) REVERT: P 1774 ASN cc_start: 0.7513 (OUTLIER) cc_final: 0.7163 (m110) REVERT: P 1894 TRP cc_start: 0.1133 (OUTLIER) cc_final: 0.0514 (t60) REVERT: A 302 TYR cc_start: 0.5927 (t80) cc_final: 0.5542 (t80) REVERT: A 358 GLU cc_start: 0.3813 (OUTLIER) cc_final: 0.3287 (tm-30) REVERT: A 384 LEU cc_start: 0.5473 (OUTLIER) cc_final: 0.5078 (pt) REVERT: A 426 LYS cc_start: 0.6658 (OUTLIER) cc_final: 0.6039 (tppt) REVERT: B 246 LEU cc_start: 0.6035 (tp) cc_final: 0.5594 (tp) REVERT: B 316 ASN cc_start: 0.8563 (t0) cc_final: 0.8053 (m110) REVERT: B 411 PHE cc_start: -0.0112 (OUTLIER) cc_final: -0.0585 (m-80) REVERT: B 413 VAL cc_start: 0.0699 (OUTLIER) cc_final: 0.0176 (p) REVERT: B 425 LYS cc_start: -0.1414 (OUTLIER) cc_final: -0.1625 (mtmt) REVERT: L 215 ASN cc_start: 0.7965 (OUTLIER) cc_final: 0.7595 (p0) REVERT: H 97 TYR cc_start: 0.7014 (m-10) cc_final: 0.6525 (m-10) REVERT: H 217 THR cc_start: 0.7826 (m) cc_final: 0.7619 (p) outliers start: 142 outliers final: 99 residues processed: 304 average time/residue: 0.2727 time to fit residues: 126.1522 Evaluate side-chains 267 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 156 time to evaluate : 1.754 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 679 LYS Chi-restraints excluded: chain P residue 680 LEU Chi-restraints excluded: chain P residue 688 ILE Chi-restraints excluded: chain P residue 700 GLN Chi-restraints excluded: chain P residue 702 VAL Chi-restraints excluded: chain P residue 707 ILE Chi-restraints excluded: chain P residue 774 LYS Chi-restraints excluded: chain P residue 778 THR Chi-restraints excluded: chain P residue 781 THR Chi-restraints excluded: chain P residue 804 LEU Chi-restraints excluded: chain P residue 820 LYS Chi-restraints excluded: chain P residue 822 THR Chi-restraints excluded: chain P residue 827 LEU Chi-restraints excluded: chain P residue 828 ILE Chi-restraints excluded: chain P residue 854 VAL Chi-restraints excluded: chain P residue 872 SER Chi-restraints excluded: chain P residue 873 LEU Chi-restraints excluded: chain P residue 925 THR Chi-restraints excluded: chain P residue 939 THR Chi-restraints excluded: chain P residue 944 SER Chi-restraints excluded: chain P residue 953 THR Chi-restraints excluded: chain P residue 964 THR Chi-restraints excluded: chain P residue 990 VAL Chi-restraints excluded: chain P residue 999 VAL Chi-restraints excluded: chain P residue 1045 THR Chi-restraints excluded: chain P residue 1048 SER Chi-restraints excluded: chain P residue 1076 LEU Chi-restraints excluded: chain P residue 1081 ILE Chi-restraints excluded: chain P residue 1082 VAL Chi-restraints excluded: chain P residue 1125 ASN Chi-restraints excluded: chain P residue 1161 MET Chi-restraints excluded: chain P residue 1169 THR Chi-restraints excluded: chain P residue 1172 VAL Chi-restraints excluded: chain P residue 1230 LYS Chi-restraints excluded: chain P residue 1252 ILE Chi-restraints excluded: chain P residue 1256 VAL Chi-restraints excluded: chain P residue 1291 ASP Chi-restraints excluded: chain P residue 1299 LEU Chi-restraints excluded: chain P residue 1328 VAL Chi-restraints excluded: chain P residue 1385 LEU Chi-restraints excluded: chain P residue 1405 TRP Chi-restraints excluded: chain P residue 1457 LEU Chi-restraints excluded: chain P residue 1487 HIS Chi-restraints excluded: chain P residue 1534 TYR Chi-restraints excluded: chain P residue 1553 LYS Chi-restraints excluded: chain P residue 1575 ASN Chi-restraints excluded: chain P residue 1603 THR Chi-restraints excluded: chain P residue 1623 ASN Chi-restraints excluded: chain P residue 1634 LEU Chi-restraints excluded: chain P residue 1646 ILE Chi-restraints excluded: chain P residue 1648 ILE Chi-restraints excluded: chain P residue 1667 VAL Chi-restraints excluded: chain P residue 1680 LEU Chi-restraints excluded: chain P residue 1723 VAL Chi-restraints excluded: chain P residue 1737 VAL Chi-restraints excluded: chain P residue 1774 ASN Chi-restraints excluded: chain P residue 1867 PHE Chi-restraints excluded: chain P residue 1894 TRP Chi-restraints excluded: chain P residue 1899 THR Chi-restraints excluded: chain P residue 1937 HIS Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 295 GLU Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 358 GLU Chi-restraints excluded: chain A residue 384 LEU Chi-restraints excluded: chain A residue 393 GLU Chi-restraints excluded: chain A residue 413 VAL Chi-restraints excluded: chain A residue 426 LYS Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 448 ILE Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 266 CYS Chi-restraints excluded: chain B residue 279 PHE Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 345 PHE Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 374 PHE Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 398 TRP Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 411 PHE Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 425 LYS Chi-restraints excluded: chain B residue 426 LYS Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain L residue 38 LEU Chi-restraints excluded: chain L residue 53 ILE Chi-restraints excluded: chain L residue 155 VAL Chi-restraints excluded: chain L residue 175 ASP Chi-restraints excluded: chain L residue 183 THR Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 215 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 130 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 187 SER Chi-restraints excluded: chain H residue 196 CYS Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain H residue 220 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 69 optimal weight: 0.8980 chunk 185 optimal weight: 9.9990 chunk 40 optimal weight: 0.0270 chunk 120 optimal weight: 7.9990 chunk 50 optimal weight: 6.9990 chunk 206 optimal weight: 0.1980 chunk 171 optimal weight: 9.9990 chunk 95 optimal weight: 5.9990 chunk 17 optimal weight: 5.9990 chunk 68 optimal weight: 2.9990 chunk 108 optimal weight: 3.9990 overall best weight: 1.6242 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P1654 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6396 moved from start: 0.6899 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 16776 Z= 0.226 Angle : 0.696 18.067 22780 Z= 0.352 Chirality : 0.043 0.231 2567 Planarity : 0.006 0.102 2961 Dihedral : 8.148 93.808 2393 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 23.16 Ramachandran Plot: Outliers : 0.19 % Allowed : 7.57 % Favored : 92.24 % Rotamer: Outliers : 6.95 % Allowed : 27.55 % Favored : 65.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.00 % Twisted Proline : 1.08 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.21 (0.17), residues: 2140 helix: -0.46 (0.24), residues: 443 sheet: -1.00 (0.26), residues: 398 loop : -2.07 (0.16), residues: 1299 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP P1004 HIS 0.009 0.001 HIS P1184 PHE 0.031 0.002 PHE A 443 TYR 0.021 0.002 TYR P1602 ARG 0.011 0.001 ARG B 296 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 121 poor density : 173 time to evaluate : 1.842 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 788 LYS cc_start: 0.8694 (mttt) cc_final: 0.8437 (tmtt) REVERT: P 820 LYS cc_start: 0.6380 (OUTLIER) cc_final: 0.5746 (mmmt) REVERT: P 901 LEU cc_start: 0.8597 (mm) cc_final: 0.8023 (mm) REVERT: P 1125 ASN cc_start: 0.6268 (OUTLIER) cc_final: 0.5854 (t0) REVERT: P 1372 TYR cc_start: 0.6802 (t80) cc_final: 0.6168 (t80) REVERT: P 1458 LEU cc_start: 0.6617 (OUTLIER) cc_final: 0.6343 (tt) REVERT: P 1507 ARG cc_start: 0.5477 (mtm-85) cc_final: 0.3070 (mmt-90) REVERT: P 1600 ILE cc_start: 0.8070 (mm) cc_final: 0.7757 (mm) REVERT: P 1665 LEU cc_start: 0.7226 (tt) cc_final: 0.6924 (pt) REVERT: P 1712 MET cc_start: 0.7637 (mmm) cc_final: 0.6436 (mmm) REVERT: P 1894 TRP cc_start: 0.1536 (OUTLIER) cc_final: 0.0879 (t60) REVERT: A 302 TYR cc_start: 0.5660 (t80) cc_final: 0.5336 (t80) REVERT: A 358 GLU cc_start: 0.4237 (OUTLIER) cc_final: 0.3893 (tm-30) REVERT: A 384 LEU cc_start: 0.5661 (OUTLIER) cc_final: 0.5282 (pt) REVERT: B 287 LYS cc_start: 0.5761 (pttp) cc_final: 0.5370 (tmtt) REVERT: B 411 PHE cc_start: 0.0252 (OUTLIER) cc_final: -0.0478 (m-80) REVERT: B 413 VAL cc_start: 0.0539 (OUTLIER) cc_final: 0.0263 (p) REVERT: B 425 LYS cc_start: -0.1886 (OUTLIER) cc_final: -0.2086 (mttt) REVERT: L 215 ASN cc_start: 0.7864 (OUTLIER) cc_final: 0.7518 (p0) REVERT: H 97 TYR cc_start: 0.6970 (m-10) cc_final: 0.6539 (m-10) REVERT: H 138 ASP cc_start: 0.5353 (p0) cc_final: 0.5005 (p0) outliers start: 121 outliers final: 99 residues processed: 283 average time/residue: 0.2831 time to fit residues: 123.8741 Evaluate side-chains 274 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 165 time to evaluate : 1.890 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 680 LEU Chi-restraints excluded: chain P residue 688 ILE Chi-restraints excluded: chain P residue 700 GLN Chi-restraints excluded: chain P residue 702 VAL Chi-restraints excluded: chain P residue 743 VAL Chi-restraints excluded: chain P residue 774 LYS Chi-restraints excluded: chain P residue 778 THR Chi-restraints excluded: chain P residue 781 THR Chi-restraints excluded: chain P residue 804 LEU Chi-restraints excluded: chain P residue 820 LYS Chi-restraints excluded: chain P residue 822 THR Chi-restraints excluded: chain P residue 828 ILE Chi-restraints excluded: chain P residue 854 VAL Chi-restraints excluded: chain P residue 872 SER Chi-restraints excluded: chain P residue 925 THR Chi-restraints excluded: chain P residue 935 VAL Chi-restraints excluded: chain P residue 939 THR Chi-restraints excluded: chain P residue 944 SER Chi-restraints excluded: chain P residue 953 THR Chi-restraints excluded: chain P residue 964 THR Chi-restraints excluded: chain P residue 977 HIS Chi-restraints excluded: chain P residue 990 VAL Chi-restraints excluded: chain P residue 999 VAL Chi-restraints excluded: chain P residue 1020 VAL Chi-restraints excluded: chain P residue 1038 THR Chi-restraints excluded: chain P residue 1045 THR Chi-restraints excluded: chain P residue 1076 LEU Chi-restraints excluded: chain P residue 1081 ILE Chi-restraints excluded: chain P residue 1082 VAL Chi-restraints excluded: chain P residue 1125 ASN Chi-restraints excluded: chain P residue 1161 MET Chi-restraints excluded: chain P residue 1169 THR Chi-restraints excluded: chain P residue 1172 VAL Chi-restraints excluded: chain P residue 1252 ILE Chi-restraints excluded: chain P residue 1256 VAL Chi-restraints excluded: chain P residue 1291 ASP Chi-restraints excluded: chain P residue 1299 LEU Chi-restraints excluded: chain P residue 1328 VAL Chi-restraints excluded: chain P residue 1363 LEU Chi-restraints excluded: chain P residue 1385 LEU Chi-restraints excluded: chain P residue 1405 TRP Chi-restraints excluded: chain P residue 1458 LEU Chi-restraints excluded: chain P residue 1487 HIS Chi-restraints excluded: chain P residue 1553 LYS Chi-restraints excluded: chain P residue 1575 ASN Chi-restraints excluded: chain P residue 1623 ASN Chi-restraints excluded: chain P residue 1634 LEU Chi-restraints excluded: chain P residue 1648 ILE Chi-restraints excluded: chain P residue 1680 LEU Chi-restraints excluded: chain P residue 1723 VAL Chi-restraints excluded: chain P residue 1819 VAL Chi-restraints excluded: chain P residue 1838 ASN Chi-restraints excluded: chain P residue 1863 THR Chi-restraints excluded: chain P residue 1867 PHE Chi-restraints excluded: chain P residue 1894 TRP Chi-restraints excluded: chain P residue 1899 THR Chi-restraints excluded: chain P residue 1937 HIS Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 295 GLU Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 358 GLU Chi-restraints excluded: chain A residue 384 LEU Chi-restraints excluded: chain A residue 393 GLU Chi-restraints excluded: chain A residue 413 VAL Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 448 ILE Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 266 CYS Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 279 PHE Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 345 PHE Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 374 PHE Chi-restraints excluded: chain B residue 379 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 398 TRP Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 411 PHE Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 425 LYS Chi-restraints excluded: chain B residue 426 LYS Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain L residue 38 LEU Chi-restraints excluded: chain L residue 155 VAL Chi-restraints excluded: chain L residue 175 ASP Chi-restraints excluded: chain L residue 183 THR Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 215 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 130 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 187 SER Chi-restraints excluded: chain H residue 196 CYS Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 220 CYS Chi-restraints excluded: chain H residue 228 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 198 optimal weight: 20.0000 chunk 23 optimal weight: 0.8980 chunk 117 optimal weight: 5.9990 chunk 150 optimal weight: 5.9990 chunk 116 optimal weight: 6.9990 chunk 173 optimal weight: 5.9990 chunk 115 optimal weight: 0.9980 chunk 205 optimal weight: 2.9990 chunk 128 optimal weight: 0.7980 chunk 125 optimal weight: 2.9990 chunk 94 optimal weight: 7.9990 overall best weight: 1.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P 791 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 989 ASN ** P1143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1654 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 214 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6430 moved from start: 0.7183 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 16776 Z= 0.228 Angle : 0.693 13.753 22780 Z= 0.353 Chirality : 0.043 0.197 2567 Planarity : 0.005 0.090 2961 Dihedral : 7.974 89.744 2393 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 23.41 Ramachandran Plot: Outliers : 0.14 % Allowed : 8.69 % Favored : 91.17 % Rotamer: Outliers : 7.06 % Allowed : 27.96 % Favored : 64.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.00 % Twisted Proline : 1.08 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.19 (0.17), residues: 2140 helix: -0.29 (0.24), residues: 434 sheet: -1.08 (0.26), residues: 392 loop : -2.07 (0.16), residues: 1314 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP L 153 HIS 0.009 0.001 HIS P1184 PHE 0.025 0.002 PHE A 443 TYR 0.017 0.002 TYR L 191 ARG 0.003 0.000 ARG P1844 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 289 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 166 time to evaluate : 2.025 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 700 GLN cc_start: 0.6099 (OUTLIER) cc_final: 0.5874 (tt0) REVERT: P 704 LEU cc_start: 0.3128 (OUTLIER) cc_final: 0.2872 (mt) REVERT: P 788 LYS cc_start: 0.8672 (mttt) cc_final: 0.8462 (tmtt) REVERT: P 820 LYS cc_start: 0.6396 (OUTLIER) cc_final: 0.5731 (mmmt) REVERT: P 1125 ASN cc_start: 0.6218 (OUTLIER) cc_final: 0.5847 (t0) REVERT: P 1291 ASP cc_start: 0.6112 (OUTLIER) cc_final: 0.5559 (p0) REVERT: P 1372 TYR cc_start: 0.6889 (t80) cc_final: 0.6314 (t80) REVERT: P 1458 LEU cc_start: 0.6623 (OUTLIER) cc_final: 0.6339 (tt) REVERT: P 1507 ARG cc_start: 0.5645 (mtm-85) cc_final: 0.3037 (mmt-90) REVERT: P 1600 ILE cc_start: 0.8128 (mm) cc_final: 0.7830 (mm) REVERT: P 1632 LYS cc_start: 0.7328 (tptt) cc_final: 0.6835 (tttp) REVERT: P 1712 MET cc_start: 0.7521 (mmm) cc_final: 0.6410 (mmm) REVERT: P 1772 GLU cc_start: 0.6699 (tp30) cc_final: 0.6494 (tp30) REVERT: P 1816 ASP cc_start: 0.5917 (OUTLIER) cc_final: 0.5672 (p0) REVERT: P 1894 TRP cc_start: 0.1613 (OUTLIER) cc_final: 0.0904 (t60) REVERT: A 302 TYR cc_start: 0.5743 (t80) cc_final: 0.5418 (t80) REVERT: A 358 GLU cc_start: 0.4612 (OUTLIER) cc_final: 0.4245 (tm-30) REVERT: A 384 LEU cc_start: 0.5644 (OUTLIER) cc_final: 0.5255 (pt) REVERT: B 287 LYS cc_start: 0.5750 (pttp) cc_final: 0.5426 (tmtt) REVERT: B 345 PHE cc_start: 0.3067 (OUTLIER) cc_final: 0.2828 (m-80) REVERT: B 411 PHE cc_start: 0.0297 (OUTLIER) cc_final: -0.0450 (m-80) REVERT: B 413 VAL cc_start: 0.0465 (OUTLIER) cc_final: 0.0210 (p) REVERT: B 425 LYS cc_start: -0.1885 (OUTLIER) cc_final: -0.2099 (mttt) REVERT: L 215 ASN cc_start: 0.7848 (OUTLIER) cc_final: 0.7479 (p0) REVERT: H 97 TYR cc_start: 0.6954 (m-10) cc_final: 0.6517 (m-10) REVERT: H 138 ASP cc_start: 0.4908 (p0) cc_final: 0.4411 (p0) REVERT: H 189 LEU cc_start: 0.7993 (mt) cc_final: 0.7626 (mt) outliers start: 123 outliers final: 91 residues processed: 273 average time/residue: 0.2701 time to fit residues: 114.0345 Evaluate side-chains 262 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 156 time to evaluate : 1.878 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 680 LEU Chi-restraints excluded: chain P residue 688 ILE Chi-restraints excluded: chain P residue 700 GLN Chi-restraints excluded: chain P residue 702 VAL Chi-restraints excluded: chain P residue 704 LEU Chi-restraints excluded: chain P residue 707 ILE Chi-restraints excluded: chain P residue 774 LYS Chi-restraints excluded: chain P residue 778 THR Chi-restraints excluded: chain P residue 781 THR Chi-restraints excluded: chain P residue 804 LEU Chi-restraints excluded: chain P residue 820 LYS Chi-restraints excluded: chain P residue 828 ILE Chi-restraints excluded: chain P residue 854 VAL Chi-restraints excluded: chain P residue 872 SER Chi-restraints excluded: chain P residue 873 LEU Chi-restraints excluded: chain P residue 925 THR Chi-restraints excluded: chain P residue 935 VAL Chi-restraints excluded: chain P residue 939 THR Chi-restraints excluded: chain P residue 944 SER Chi-restraints excluded: chain P residue 948 SER Chi-restraints excluded: chain P residue 953 THR Chi-restraints excluded: chain P residue 964 THR Chi-restraints excluded: chain P residue 977 HIS Chi-restraints excluded: chain P residue 990 VAL Chi-restraints excluded: chain P residue 999 VAL Chi-restraints excluded: chain P residue 1020 VAL Chi-restraints excluded: chain P residue 1038 THR Chi-restraints excluded: chain P residue 1045 THR Chi-restraints excluded: chain P residue 1048 SER Chi-restraints excluded: chain P residue 1125 ASN Chi-restraints excluded: chain P residue 1169 THR Chi-restraints excluded: chain P residue 1172 VAL Chi-restraints excluded: chain P residue 1252 ILE Chi-restraints excluded: chain P residue 1256 VAL Chi-restraints excluded: chain P residue 1291 ASP Chi-restraints excluded: chain P residue 1299 LEU Chi-restraints excluded: chain P residue 1328 VAL Chi-restraints excluded: chain P residue 1363 LEU Chi-restraints excluded: chain P residue 1385 LEU Chi-restraints excluded: chain P residue 1405 TRP Chi-restraints excluded: chain P residue 1458 LEU Chi-restraints excluded: chain P residue 1487 HIS Chi-restraints excluded: chain P residue 1531 ILE Chi-restraints excluded: chain P residue 1553 LYS Chi-restraints excluded: chain P residue 1603 THR Chi-restraints excluded: chain P residue 1623 ASN Chi-restraints excluded: chain P residue 1648 ILE Chi-restraints excluded: chain P residue 1680 LEU Chi-restraints excluded: chain P residue 1723 VAL Chi-restraints excluded: chain P residue 1816 ASP Chi-restraints excluded: chain P residue 1819 VAL Chi-restraints excluded: chain P residue 1838 ASN Chi-restraints excluded: chain P residue 1863 THR Chi-restraints excluded: chain P residue 1867 PHE Chi-restraints excluded: chain P residue 1894 TRP Chi-restraints excluded: chain P residue 1899 THR Chi-restraints excluded: chain P residue 1902 ILE Chi-restraints excluded: chain P residue 1937 HIS Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 295 GLU Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 358 GLU Chi-restraints excluded: chain A residue 384 LEU Chi-restraints excluded: chain A residue 393 GLU Chi-restraints excluded: chain A residue 413 VAL Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 448 ILE Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 266 CYS Chi-restraints excluded: chain B residue 279 PHE Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 345 PHE Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 374 PHE Chi-restraints excluded: chain B residue 379 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 398 TRP Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 411 PHE Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 425 LYS Chi-restraints excluded: chain B residue 426 LYS Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain L residue 38 LEU Chi-restraints excluded: chain L residue 155 VAL Chi-restraints excluded: chain L residue 183 THR Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 215 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 161 SER Chi-restraints excluded: chain H residue 187 SER Chi-restraints excluded: chain H residue 196 CYS Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 220 CYS Chi-restraints excluded: chain H residue 228 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 127 optimal weight: 0.5980 chunk 81 optimal weight: 8.9990 chunk 122 optimal weight: 2.9990 chunk 61 optimal weight: 0.8980 chunk 40 optimal weight: 2.9990 chunk 39 optimal weight: 0.4980 chunk 130 optimal weight: 8.9990 chunk 139 optimal weight: 7.9990 chunk 101 optimal weight: 2.9990 chunk 19 optimal weight: 4.9990 chunk 161 optimal weight: 10.0000 overall best weight: 1.5984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 989 ASN ** P1143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1636 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1654 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 343 ASN ** B 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 214 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6437 moved from start: 0.7423 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 16776 Z= 0.217 Angle : 0.674 13.770 22780 Z= 0.341 Chirality : 0.042 0.206 2567 Planarity : 0.005 0.091 2961 Dihedral : 7.743 91.654 2381 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 22.49 Ramachandran Plot: Outliers : 0.14 % Allowed : 7.80 % Favored : 92.06 % Rotamer: Outliers : 6.66 % Allowed : 28.42 % Favored : 64.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.00 % Twisted Proline : 1.08 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.19 (0.17), residues: 2140 helix: -0.27 (0.25), residues: 436 sheet: -1.11 (0.27), residues: 390 loop : -2.07 (0.16), residues: 1314 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP P1004 HIS 0.008 0.001 HIS P1184 PHE 0.023 0.002 PHE A 443 TYR 0.016 0.002 TYR P1115 ARG 0.004 0.000 ARG B 296 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 282 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 166 time to evaluate : 2.091 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 820 LYS cc_start: 0.6462 (OUTLIER) cc_final: 0.5915 (mmmt) REVERT: P 846 PHE cc_start: 0.8123 (m-10) cc_final: 0.7728 (m-10) REVERT: P 850 SER cc_start: 0.7179 (t) cc_final: 0.6979 (m) REVERT: P 901 LEU cc_start: 0.8621 (OUTLIER) cc_final: 0.7982 (mm) REVERT: P 1125 ASN cc_start: 0.6295 (OUTLIER) cc_final: 0.5719 (t0) REVERT: P 1291 ASP cc_start: 0.6043 (OUTLIER) cc_final: 0.5482 (p0) REVERT: P 1372 TYR cc_start: 0.6832 (t80) cc_final: 0.6214 (t80) REVERT: P 1458 LEU cc_start: 0.6608 (OUTLIER) cc_final: 0.6322 (tt) REVERT: P 1507 ARG cc_start: 0.5664 (mtm-85) cc_final: 0.3185 (mmt-90) REVERT: P 1600 ILE cc_start: 0.8097 (mm) cc_final: 0.7743 (mm) REVERT: P 1632 LYS cc_start: 0.7296 (tptt) cc_final: 0.6826 (tttp) REVERT: P 1712 MET cc_start: 0.7764 (mmm) cc_final: 0.6773 (mmm) REVERT: P 1772 GLU cc_start: 0.6823 (tp30) cc_final: 0.6559 (tp30) REVERT: P 1894 TRP cc_start: 0.1656 (OUTLIER) cc_final: 0.0922 (t60) REVERT: A 302 TYR cc_start: 0.5761 (t80) cc_final: 0.5449 (t80) REVERT: A 358 GLU cc_start: 0.4618 (OUTLIER) cc_final: 0.4221 (tm-30) REVERT: B 345 PHE cc_start: 0.3027 (OUTLIER) cc_final: 0.2805 (m-80) REVERT: B 379 VAL cc_start: 0.2890 (OUTLIER) cc_final: 0.2633 (m) REVERT: B 411 PHE cc_start: 0.0289 (OUTLIER) cc_final: -0.0437 (m-80) REVERT: B 413 VAL cc_start: 0.0421 (OUTLIER) cc_final: 0.0167 (p) REVERT: B 425 LYS cc_start: -0.1885 (OUTLIER) cc_final: -0.2103 (mttt) REVERT: L 4 MET cc_start: 0.6292 (OUTLIER) cc_final: 0.6035 (tmm) REVERT: L 215 ASN cc_start: 0.7831 (OUTLIER) cc_final: 0.7462 (p0) REVERT: H 97 TYR cc_start: 0.6903 (m-10) cc_final: 0.6498 (m-10) REVERT: H 138 ASP cc_start: 0.4758 (p0) cc_final: 0.4131 (p0) outliers start: 116 outliers final: 92 residues processed: 269 average time/residue: 0.2563 time to fit residues: 108.0220 Evaluate side-chains 260 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 154 time to evaluate : 1.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 680 LEU Chi-restraints excluded: chain P residue 688 ILE Chi-restraints excluded: chain P residue 700 GLN Chi-restraints excluded: chain P residue 702 VAL Chi-restraints excluded: chain P residue 707 ILE Chi-restraints excluded: chain P residue 726 VAL Chi-restraints excluded: chain P residue 774 LYS Chi-restraints excluded: chain P residue 778 THR Chi-restraints excluded: chain P residue 781 THR Chi-restraints excluded: chain P residue 804 LEU Chi-restraints excluded: chain P residue 820 LYS Chi-restraints excluded: chain P residue 828 ILE Chi-restraints excluded: chain P residue 854 VAL Chi-restraints excluded: chain P residue 872 SER Chi-restraints excluded: chain P residue 901 LEU Chi-restraints excluded: chain P residue 925 THR Chi-restraints excluded: chain P residue 935 VAL Chi-restraints excluded: chain P residue 939 THR Chi-restraints excluded: chain P residue 944 SER Chi-restraints excluded: chain P residue 953 THR Chi-restraints excluded: chain P residue 964 THR Chi-restraints excluded: chain P residue 973 ASP Chi-restraints excluded: chain P residue 977 HIS Chi-restraints excluded: chain P residue 990 VAL Chi-restraints excluded: chain P residue 999 VAL Chi-restraints excluded: chain P residue 1020 VAL Chi-restraints excluded: chain P residue 1038 THR Chi-restraints excluded: chain P residue 1045 THR Chi-restraints excluded: chain P residue 1048 SER Chi-restraints excluded: chain P residue 1125 ASN Chi-restraints excluded: chain P residue 1169 THR Chi-restraints excluded: chain P residue 1172 VAL Chi-restraints excluded: chain P residue 1197 TYR Chi-restraints excluded: chain P residue 1252 ILE Chi-restraints excluded: chain P residue 1256 VAL Chi-restraints excluded: chain P residue 1291 ASP Chi-restraints excluded: chain P residue 1299 LEU Chi-restraints excluded: chain P residue 1328 VAL Chi-restraints excluded: chain P residue 1335 MET Chi-restraints excluded: chain P residue 1363 LEU Chi-restraints excluded: chain P residue 1385 LEU Chi-restraints excluded: chain P residue 1405 TRP Chi-restraints excluded: chain P residue 1458 LEU Chi-restraints excluded: chain P residue 1487 HIS Chi-restraints excluded: chain P residue 1531 ILE Chi-restraints excluded: chain P residue 1623 ASN Chi-restraints excluded: chain P residue 1634 LEU Chi-restraints excluded: chain P residue 1648 ILE Chi-restraints excluded: chain P residue 1680 LEU Chi-restraints excluded: chain P residue 1723 VAL Chi-restraints excluded: chain P residue 1819 VAL Chi-restraints excluded: chain P residue 1838 ASN Chi-restraints excluded: chain P residue 1863 THR Chi-restraints excluded: chain P residue 1867 PHE Chi-restraints excluded: chain P residue 1894 TRP Chi-restraints excluded: chain P residue 1899 THR Chi-restraints excluded: chain P residue 1902 ILE Chi-restraints excluded: chain P residue 1937 HIS Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 295 GLU Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 358 GLU Chi-restraints excluded: chain A residue 384 LEU Chi-restraints excluded: chain A residue 393 GLU Chi-restraints excluded: chain A residue 413 VAL Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 266 CYS Chi-restraints excluded: chain B residue 279 PHE Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 345 PHE Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 374 PHE Chi-restraints excluded: chain B residue 379 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 398 TRP Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 411 PHE Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 425 LYS Chi-restraints excluded: chain B residue 426 LYS Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain L residue 38 LEU Chi-restraints excluded: chain L residue 131 LYS Chi-restraints excluded: chain L residue 153 TRP Chi-restraints excluded: chain L residue 155 VAL Chi-restraints excluded: chain L residue 183 THR Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 215 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 161 SER Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 220 CYS Chi-restraints excluded: chain H residue 228 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 186 optimal weight: 0.9980 chunk 196 optimal weight: 10.0000 chunk 179 optimal weight: 30.0000 chunk 191 optimal weight: 7.9990 chunk 115 optimal weight: 6.9990 chunk 83 optimal weight: 6.9990 chunk 150 optimal weight: 4.9990 chunk 58 optimal weight: 10.0000 chunk 172 optimal weight: 50.0000 chunk 180 optimal weight: 1.9990 chunk 190 optimal weight: 30.0000 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P 791 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1051 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1654 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6670 moved from start: 0.8109 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.075 16776 Z= 0.413 Angle : 0.834 12.585 22780 Z= 0.434 Chirality : 0.048 0.229 2567 Planarity : 0.006 0.089 2961 Dihedral : 8.164 90.234 2375 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 32.38 Ramachandran Plot: Outliers : 0.23 % Allowed : 10.28 % Favored : 89.49 % Rotamer: Outliers : 7.00 % Allowed : 28.01 % Favored : 64.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.00 % Twisted Proline : 1.08 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.68 (0.17), residues: 2140 helix: -1.09 (0.23), residues: 436 sheet: -1.43 (0.26), residues: 390 loop : -2.22 (0.16), residues: 1314 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.003 TRP P1004 HIS 0.010 0.002 HIS P 992 PHE 0.025 0.003 PHE A 443 TYR 0.030 0.003 TYR P1336 ARG 0.007 0.001 ARG P1319 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 275 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 153 time to evaluate : 1.813 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 700 GLN cc_start: 0.5985 (OUTLIER) cc_final: 0.5634 (tt0) REVERT: P 820 LYS cc_start: 0.5910 (OUTLIER) cc_final: 0.5708 (mmtp) REVERT: P 930 ASN cc_start: 0.8891 (OUTLIER) cc_final: 0.7828 (p0) REVERT: P 1125 ASN cc_start: 0.5813 (OUTLIER) cc_final: 0.5528 (t0) REVERT: P 1233 LEU cc_start: 0.7691 (OUTLIER) cc_final: 0.7343 (tt) REVERT: P 1291 ASP cc_start: 0.6395 (OUTLIER) cc_final: 0.5738 (p0) REVERT: P 1372 TYR cc_start: 0.6959 (t80) cc_final: 0.6326 (t80) REVERT: P 1458 LEU cc_start: 0.6973 (OUTLIER) cc_final: 0.6687 (tt) REVERT: P 1534 TYR cc_start: 0.5760 (OUTLIER) cc_final: 0.5499 (m-10) REVERT: P 1561 MET cc_start: 0.7081 (tmm) cc_final: 0.6805 (tmm) REVERT: P 1712 MET cc_start: 0.7998 (mmm) cc_final: 0.6986 (mmm) REVERT: P 1862 LYS cc_start: 0.8518 (ptpt) cc_final: 0.8221 (ttmm) REVERT: P 1894 TRP cc_start: 0.1342 (OUTLIER) cc_final: 0.0612 (t60) REVERT: A 358 GLU cc_start: 0.4563 (OUTLIER) cc_final: 0.4143 (tm-30) REVERT: A 384 LEU cc_start: 0.5499 (OUTLIER) cc_final: 0.5121 (pt) REVERT: A 426 LYS cc_start: 0.6691 (OUTLIER) cc_final: 0.5954 (tppt) REVERT: B 413 VAL cc_start: 0.0510 (OUTLIER) cc_final: 0.0194 (p) REVERT: B 425 LYS cc_start: -0.1899 (OUTLIER) cc_final: -0.2138 (mtmt) REVERT: L 4 MET cc_start: 0.6127 (OUTLIER) cc_final: 0.5752 (tmm) REVERT: L 131 LYS cc_start: 0.8171 (OUTLIER) cc_final: 0.6958 (mptt) REVERT: L 215 ASN cc_start: 0.8013 (OUTLIER) cc_final: 0.7546 (p0) REVERT: H 97 TYR cc_start: 0.7135 (m-10) cc_final: 0.6803 (m-10) REVERT: H 138 ASP cc_start: 0.5089 (p0) cc_final: 0.4300 (p0) outliers start: 122 outliers final: 95 residues processed: 257 average time/residue: 0.2627 time to fit residues: 106.3417 Evaluate side-chains 249 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 137 time to evaluate : 1.787 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 680 LEU Chi-restraints excluded: chain P residue 688 ILE Chi-restraints excluded: chain P residue 700 GLN Chi-restraints excluded: chain P residue 707 ILE Chi-restraints excluded: chain P residue 719 LYS Chi-restraints excluded: chain P residue 726 VAL Chi-restraints excluded: chain P residue 728 ILE Chi-restraints excluded: chain P residue 774 LYS Chi-restraints excluded: chain P residue 778 THR Chi-restraints excluded: chain P residue 781 THR Chi-restraints excluded: chain P residue 804 LEU Chi-restraints excluded: chain P residue 820 LYS Chi-restraints excluded: chain P residue 822 THR Chi-restraints excluded: chain P residue 828 ILE Chi-restraints excluded: chain P residue 854 VAL Chi-restraints excluded: chain P residue 872 SER Chi-restraints excluded: chain P residue 873 LEU Chi-restraints excluded: chain P residue 901 LEU Chi-restraints excluded: chain P residue 925 THR Chi-restraints excluded: chain P residue 930 ASN Chi-restraints excluded: chain P residue 935 VAL Chi-restraints excluded: chain P residue 939 THR Chi-restraints excluded: chain P residue 944 SER Chi-restraints excluded: chain P residue 948 SER Chi-restraints excluded: chain P residue 953 THR Chi-restraints excluded: chain P residue 964 THR Chi-restraints excluded: chain P residue 973 ASP Chi-restraints excluded: chain P residue 977 HIS Chi-restraints excluded: chain P residue 990 VAL Chi-restraints excluded: chain P residue 999 VAL Chi-restraints excluded: chain P residue 1020 VAL Chi-restraints excluded: chain P residue 1045 THR Chi-restraints excluded: chain P residue 1048 SER Chi-restraints excluded: chain P residue 1125 ASN Chi-restraints excluded: chain P residue 1144 LEU Chi-restraints excluded: chain P residue 1169 THR Chi-restraints excluded: chain P residue 1172 VAL Chi-restraints excluded: chain P residue 1228 ILE Chi-restraints excluded: chain P residue 1233 LEU Chi-restraints excluded: chain P residue 1252 ILE Chi-restraints excluded: chain P residue 1256 VAL Chi-restraints excluded: chain P residue 1291 ASP Chi-restraints excluded: chain P residue 1299 LEU Chi-restraints excluded: chain P residue 1328 VAL Chi-restraints excluded: chain P residue 1385 LEU Chi-restraints excluded: chain P residue 1405 TRP Chi-restraints excluded: chain P residue 1410 THR Chi-restraints excluded: chain P residue 1458 LEU Chi-restraints excluded: chain P residue 1487 HIS Chi-restraints excluded: chain P residue 1493 LEU Chi-restraints excluded: chain P residue 1513 ASP Chi-restraints excluded: chain P residue 1534 TYR Chi-restraints excluded: chain P residue 1588 TYR Chi-restraints excluded: chain P residue 1623 ASN Chi-restraints excluded: chain P residue 1648 ILE Chi-restraints excluded: chain P residue 1680 LEU Chi-restraints excluded: chain P residue 1702 ILE Chi-restraints excluded: chain P residue 1723 VAL Chi-restraints excluded: chain P residue 1819 VAL Chi-restraints excluded: chain P residue 1863 THR Chi-restraints excluded: chain P residue 1867 PHE Chi-restraints excluded: chain P residue 1894 TRP Chi-restraints excluded: chain P residue 1899 THR Chi-restraints excluded: chain P residue 1902 ILE Chi-restraints excluded: chain P residue 1937 HIS Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 295 GLU Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 358 GLU Chi-restraints excluded: chain A residue 384 LEU Chi-restraints excluded: chain A residue 393 GLU Chi-restraints excluded: chain A residue 413 VAL Chi-restraints excluded: chain A residue 426 LYS Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 266 CYS Chi-restraints excluded: chain B residue 279 PHE Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 345 PHE Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 374 PHE Chi-restraints excluded: chain B residue 379 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 411 PHE Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 425 LYS Chi-restraints excluded: chain B residue 426 LYS Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain L residue 131 LYS Chi-restraints excluded: chain L residue 153 TRP Chi-restraints excluded: chain L residue 155 VAL Chi-restraints excluded: chain L residue 183 THR Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 215 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 161 SER Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 228 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 125 optimal weight: 0.9980 chunk 202 optimal weight: 3.9990 chunk 123 optimal weight: 0.6980 chunk 95 optimal weight: 2.9990 chunk 140 optimal weight: 3.9990 chunk 212 optimal weight: 1.9990 chunk 195 optimal weight: 20.0000 chunk 168 optimal weight: 8.9990 chunk 17 optimal weight: 2.9990 chunk 130 optimal weight: 20.0000 chunk 103 optimal weight: 0.7980 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P1051 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1636 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P1774 ASN P1838 ASN B 402 GLN ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6537 moved from start: 0.8112 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 16776 Z= 0.223 Angle : 0.706 10.967 22780 Z= 0.360 Chirality : 0.043 0.202 2567 Planarity : 0.005 0.085 2961 Dihedral : 7.692 90.685 2370 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 25.07 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.27 % Favored : 91.54 % Rotamer: Outliers : 5.86 % Allowed : 29.45 % Favored : 64.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.00 % Twisted Proline : 1.08 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.42 (0.17), residues: 2140 helix: -0.52 (0.24), residues: 418 sheet: -1.34 (0.25), residues: 425 loop : -2.16 (0.16), residues: 1297 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP P1004 HIS 0.011 0.001 HIS P1654 PHE 0.026 0.002 PHE A 443 TYR 0.027 0.002 TYR P1336 ARG 0.004 0.001 ARG B 272 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4280 Ramachandran restraints generated. 2140 Oldfield, 0 Emsley, 2140 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 256 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 154 time to evaluate : 1.723 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 820 LYS cc_start: 0.6479 (OUTLIER) cc_final: 0.5591 (mmtp) REVERT: P 846 PHE cc_start: 0.8397 (m-10) cc_final: 0.7879 (m-10) REVERT: P 850 SER cc_start: 0.7536 (t) cc_final: 0.7317 (m) REVERT: P 901 LEU cc_start: 0.8707 (OUTLIER) cc_final: 0.8023 (mm) REVERT: P 930 ASN cc_start: 0.8791 (OUTLIER) cc_final: 0.7835 (p0) REVERT: P 1011 GLU cc_start: 0.3873 (mm-30) cc_final: 0.2472 (mm-30) REVERT: P 1125 ASN cc_start: 0.5749 (OUTLIER) cc_final: 0.5145 (t0) REVERT: P 1128 LYS cc_start: 0.8666 (mmmm) cc_final: 0.8327 (mmtm) REVERT: P 1291 ASP cc_start: 0.6384 (OUTLIER) cc_final: 0.5914 (p0) REVERT: P 1372 TYR cc_start: 0.6498 (t80) cc_final: 0.5996 (t80) REVERT: P 1534 TYR cc_start: 0.5471 (OUTLIER) cc_final: 0.5240 (m-10) REVERT: P 1600 ILE cc_start: 0.8118 (mm) cc_final: 0.7833 (mm) REVERT: P 1774 ASN cc_start: 0.8190 (m-40) cc_final: 0.7913 (m110) REVERT: P 1862 LYS cc_start: 0.8272 (ptpt) cc_final: 0.8031 (ttmm) REVERT: P 1894 TRP cc_start: 0.2013 (OUTLIER) cc_final: 0.1194 (t60) REVERT: A 302 TYR cc_start: 0.6216 (t80) cc_final: 0.5814 (t80) REVERT: A 358 GLU cc_start: 0.4518 (OUTLIER) cc_final: 0.4138 (tm-30) REVERT: A 393 GLU cc_start: 0.2619 (OUTLIER) cc_final: 0.1897 (mt-10) REVERT: B 379 VAL cc_start: 0.3023 (OUTLIER) cc_final: 0.2770 (m) REVERT: B 413 VAL cc_start: 0.0345 (OUTLIER) cc_final: 0.0059 (p) REVERT: B 425 LYS cc_start: -0.1887 (OUTLIER) cc_final: -0.2129 (mtmt) REVERT: L 4 MET cc_start: 0.6322 (OUTLIER) cc_final: 0.6005 (tmm) REVERT: L 131 LYS cc_start: 0.8197 (OUTLIER) cc_final: 0.6977 (mptt) REVERT: L 215 ASN cc_start: 0.7884 (OUTLIER) cc_final: 0.7479 (p0) REVERT: H 138 ASP cc_start: 0.5342 (p0) cc_final: 0.4671 (p0) REVERT: H 189 LEU cc_start: 0.7857 (mt) cc_final: 0.7577 (mt) outliers start: 102 outliers final: 80 residues processed: 246 average time/residue: 0.2406 time to fit residues: 94.1132 Evaluate side-chains 240 residues out of total 1751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 145 time to evaluate : 1.859 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 680 LEU Chi-restraints excluded: chain P residue 688 ILE Chi-restraints excluded: chain P residue 707 ILE Chi-restraints excluded: chain P residue 726 VAL Chi-restraints excluded: chain P residue 774 LYS Chi-restraints excluded: chain P residue 778 THR Chi-restraints excluded: chain P residue 781 THR Chi-restraints excluded: chain P residue 820 LYS Chi-restraints excluded: chain P residue 822 THR Chi-restraints excluded: chain P residue 828 ILE Chi-restraints excluded: chain P residue 848 ASN Chi-restraints excluded: chain P residue 854 VAL Chi-restraints excluded: chain P residue 872 SER Chi-restraints excluded: chain P residue 901 LEU Chi-restraints excluded: chain P residue 925 THR Chi-restraints excluded: chain P residue 930 ASN Chi-restraints excluded: chain P residue 935 VAL Chi-restraints excluded: chain P residue 939 THR Chi-restraints excluded: chain P residue 953 THR Chi-restraints excluded: chain P residue 964 THR Chi-restraints excluded: chain P residue 973 ASP Chi-restraints excluded: chain P residue 977 HIS Chi-restraints excluded: chain P residue 990 VAL Chi-restraints excluded: chain P residue 999 VAL Chi-restraints excluded: chain P residue 1048 SER Chi-restraints excluded: chain P residue 1125 ASN Chi-restraints excluded: chain P residue 1169 THR Chi-restraints excluded: chain P residue 1172 VAL Chi-restraints excluded: chain P residue 1252 ILE Chi-restraints excluded: chain P residue 1256 VAL Chi-restraints excluded: chain P residue 1291 ASP Chi-restraints excluded: chain P residue 1299 LEU Chi-restraints excluded: chain P residue 1363 LEU Chi-restraints excluded: chain P residue 1385 LEU Chi-restraints excluded: chain P residue 1487 HIS Chi-restraints excluded: chain P residue 1513 ASP Chi-restraints excluded: chain P residue 1534 TYR Chi-restraints excluded: chain P residue 1623 ASN Chi-restraints excluded: chain P residue 1648 ILE Chi-restraints excluded: chain P residue 1680 LEU Chi-restraints excluded: chain P residue 1723 VAL Chi-restraints excluded: chain P residue 1735 THR Chi-restraints excluded: chain P residue 1819 VAL Chi-restraints excluded: chain P residue 1838 ASN Chi-restraints excluded: chain P residue 1863 THR Chi-restraints excluded: chain P residue 1867 PHE Chi-restraints excluded: chain P residue 1894 TRP Chi-restraints excluded: chain P residue 1899 THR Chi-restraints excluded: chain P residue 1937 HIS Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 295 GLU Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 358 GLU Chi-restraints excluded: chain A residue 384 LEU Chi-restraints excluded: chain A residue 393 GLU Chi-restraints excluded: chain A residue 413 VAL Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 LEU Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 266 CYS Chi-restraints excluded: chain B residue 268 LEU Chi-restraints excluded: chain B residue 279 PHE Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 349 VAL Chi-restraints excluded: chain B residue 374 PHE Chi-restraints excluded: chain B residue 379 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 402 GLN Chi-restraints excluded: chain B residue 411 PHE Chi-restraints excluded: chain B residue 413 VAL Chi-restraints excluded: chain B residue 425 LYS Chi-restraints excluded: chain B residue 426 LYS Chi-restraints excluded: chain B residue 446 LYS Chi-restraints excluded: chain L residue 4 MET Chi-restraints excluded: chain L residue 131 LYS Chi-restraints excluded: chain L residue 153 TRP Chi-restraints excluded: chain L residue 155 VAL Chi-restraints excluded: chain L residue 183 THR Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 215 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 161 SER Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain H residue 218 VAL Chi-restraints excluded: chain H residue 228 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 134 optimal weight: 9.9990 chunk 180 optimal weight: 5.9990 chunk 51 optimal weight: 7.9990 chunk 155 optimal weight: 9.9990 chunk 24 optimal weight: 6.9990 chunk 46 optimal weight: 1.9990 chunk 169 optimal weight: 0.0270 chunk 70 optimal weight: 1.9990 chunk 173 optimal weight: 3.9990 chunk 21 optimal weight: 0.8980 chunk 31 optimal weight: 9.9990 overall best weight: 1.7844 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P1051 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1636 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1686 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 436 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4414 r_free = 0.4414 target = 0.125347 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 80)----------------| | r_work = 0.4034 r_free = 0.4034 target = 0.102604 restraints weight = 65901.211| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.4064 r_free = 0.4064 target = 0.104099 restraints weight = 39614.100| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 53)----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.105080 restraints weight = 27488.230| |-----------------------------------------------------------------------------| r_work (final): 0.4075 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.4075 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.4075 r_free = 0.4075 target_work(ls_wunit_k1) = 0.103 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.4059 r_free = 0.4059 target_work(ls_wunit_k1) = 0.102 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 5 | |-----------------------------------------------------------------------------| r_final: 0.4059 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6782 moved from start: 0.8134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.259 16776 Z= 0.343 Angle : 0.961 59.200 22780 Z= 0.561 Chirality : 0.057 1.676 2567 Planarity : 0.006 0.103 2961 Dihedral : 7.598 90.657 2368 Min Nonbonded Distance : 1.720 Molprobity Statistics. All-atom Clashscore : 27.22 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.41 % Favored : 91.40 % Rotamer: Outliers : 5.68 % Allowed : 29.45 % Favored : 64.87 % Cbeta Deviations : 0.10 % Peptide Plane: Cis-proline : 3.23 % Cis-general : 0.00 % Twisted Proline : 1.08 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.42 (0.17), residues: 2140 helix: -0.49 (0.24), residues: 418 sheet: -1.35 (0.25), residues: 425 loop : -2.17 (0.16), residues: 1297 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP P1864 HIS 0.071 0.002 HIS B 243 PHE 0.039 0.002 PHE B 345 TYR 0.024 0.002 TYR P1588 ARG 0.003 0.000 ARG P1955 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3575.34 seconds wall clock time: 65 minutes 50.23 seconds (3950.23 seconds total)