Starting phenix.real_space_refine on Sun May 18 08:03:34 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8vjc_43280/05_2025/8vjc_43280_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8vjc_43280/05_2025/8vjc_43280.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8vjc_43280/05_2025/8vjc_43280.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8vjc_43280/05_2025/8vjc_43280.map" model { file = "/net/cci-nas-00/data/ceres_data/8vjc_43280/05_2025/8vjc_43280_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8vjc_43280/05_2025/8vjc_43280_neut.cif" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 3397 atoms to isotropic. 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 111 5.16 5 C 8843 2.51 5 N 2402 2.21 5 O 2571 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 13 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 13927 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 6386 Number of conformers: 1 Conformer: "" Number of residues, atoms: 787, 6386 Classifications: {'peptide': 787} Link IDs: {'PCIS': 1, 'PTRANS': 40, 'TRANS': 745} Chain breaks: 8 Chain: "B" Number of atoms: 6495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 802, 6495 Classifications: {'peptide': 802} Link IDs: {'PCIS': 1, 'PTRANS': 42, 'TRANS': 758} Chain breaks: 5 Chain: "C" Number of atoms: 323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 323 Classifications: {'peptide': 42} Link IDs: {'TRANS': 41} Chain breaks: 1 Chain: "D" Number of atoms: 420 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 420 Classifications: {'peptide': 54} Link IDs: {'PTRANS': 2, 'TRANS': 51} Chain breaks: 1 Chain: "E" Number of atoms: 303 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 303 Classifications: {'peptide': 41} Link IDs: {'PTRANS': 1, 'TRANS': 39} Chain breaks: 1 Time building chain proxies: 8.32, per 1000 atoms: 0.60 Number of scatterers: 13927 At special positions: 0 Unit cell: (117.72, 132.84, 185.76, 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 111 16.00 O 2571 8.00 N 2402 7.00 C 8843 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=41, symmetry=0 Simple disulfide: pdb=" SG CYS A 8 " - pdb=" SG CYS A 26 " distance=2.03 Simple disulfide: pdb=" SG CYS A 192 " - pdb=" SG CYS A 201 " distance=2.03 Simple disulfide: pdb=" SG CYS A 196 " - pdb=" SG CYS A 207 " distance=2.03 Simple disulfide: pdb=" SG CYS A 208 " - pdb=" SG CYS A 216 " distance=2.03 Simple disulfide: pdb=" SG CYS A 212 " - pdb=" SG CYS A 225 " distance=2.03 Simple disulfide: pdb=" SG CYS A 228 " - pdb=" SG CYS A 237 " distance=2.03 Simple disulfide: pdb=" SG CYS A 241 " - pdb=" SG CYS A 253 " distance=2.03 Simple disulfide: pdb=" SG CYS A 259 " - pdb=" SG CYS A 284 " distance=2.03 Simple disulfide: pdb=" SG CYS A 266 " - pdb=" SG CYS A 274 " distance=2.03 Simple disulfide: pdb=" SG CYS A 288 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 304 " - pdb=" SG CYS A 308 " distance=2.03 Simple disulfide: pdb=" SG CYS A 312 " - pdb=" SG CYS A 333 " distance=2.03 Simple disulfide: pdb=" SG CYS A 435 " - pdb=" SG CYS A 468 " distance=2.03 Simple disulfide: pdb=" SG CYS A 647 " - pdb=" SG CYS A 860 " distance=2.03 Simple disulfide: pdb=" SG CYS A 786 " - pdb=" SG CYS A 795 " distance=2.03 Simple disulfide: pdb=" SG CYS B 8 " - pdb=" SG CYS B 26 " distance=2.03 Simple disulfide: pdb=" SG CYS B 126 " - pdb=" SG CYS B 155 " distance=2.04 Simple disulfide: pdb=" SG CYS B 159 " - pdb=" SG CYS B 182 " distance=2.03 Simple disulfide: pdb=" SG CYS B 169 " - pdb=" SG CYS B 188 " distance=2.03 Simple disulfide: pdb=" SG CYS B 192 " - pdb=" SG CYS B 201 " distance=2.03 Simple disulfide: pdb=" SG CYS B 196 " - pdb=" SG CYS B 207 " distance=2.03 Simple disulfide: pdb=" SG CYS B 208 " - pdb=" SG CYS B 216 " distance=2.03 Simple disulfide: pdb=" SG CYS B 212 " - pdb=" SG CYS B 225 " distance=2.03 Simple disulfide: pdb=" SG CYS B 228 " - pdb=" SG CYS B 237 " distance=2.03 Simple disulfide: pdb=" SG CYS B 241 " - pdb=" SG CYS B 253 " distance=2.03 Simple disulfide: pdb=" SG CYS B 259 " - pdb=" SG CYS B 284 " distance=2.03 Simple disulfide: pdb=" SG CYS B 266 " - pdb=" SG CYS B 274 " distance=2.03 Simple disulfide: pdb=" SG CYS B 288 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 312 " - pdb=" SG CYS B 333 " distance=2.03 Simple disulfide: pdb=" SG CYS B 435 " - pdb=" SG CYS B 468 " distance=2.03 Simple disulfide: pdb=" SG CYS B 647 " - pdb=" SG CYS B 860 " distance=2.03 Simple disulfide: pdb=" SG CYS B 786 " - pdb=" SG CYS B 795 " distance=2.03 Simple disulfide: pdb=" SG CYS C 9 " - pdb=" SG CYS C 47 " distance=2.03 Simple disulfide: pdb=" SG CYS C 21 " - pdb=" SG CYS C 60 " distance=2.03 Simple disulfide: pdb=" SG CYS C 46 " - pdb=" SG CYS C 51 " distance=2.03 Simple disulfide: pdb=" SG CYS D 9 " - pdb=" SG CYS D 47 " distance=2.03 Simple disulfide: pdb=" SG CYS D 21 " - pdb=" SG CYS D 60 " distance=2.03 Simple disulfide: pdb=" SG CYS D 46 " - pdb=" SG CYS D 51 " distance=2.03 Simple disulfide: pdb=" SG CYS E 9 " - pdb=" SG CYS E 47 " distance=2.03 Simple disulfide: pdb=" SG CYS E 21 " - pdb=" SG CYS E 60 " distance=2.03 Simple disulfide: pdb=" SG CYS E 46 " - pdb=" SG CYS E 51 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.31 Conformation dependent library (CDL) restraints added in 1.8 seconds 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3250 Finding SS restraints... Secondary structure from input PDB file: 31 helices and 29 sheets defined 15.2% alpha, 22.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.83 Creating SS restraints... Processing helix chain 'A' and resid 18 through 26 removed outlier: 4.147A pdb=" N ASN A 25 " --> pdb=" O GLU A 22 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYS A 26 " --> pdb=" O LEU A 23 " (cutoff:3.500A) Processing helix chain 'A' and resid 42 through 46 Processing helix chain 'A' and resid 132 through 137 Processing helix chain 'A' and resid 255 through 268 Processing helix chain 'A' and resid 323 through 329 removed outlier: 4.246A pdb=" N GLU A 329 " --> pdb=" O THR A 325 " (cutoff:3.500A) Processing helix chain 'A' and resid 352 through 358 Processing helix chain 'A' and resid 435 through 447 removed outlier: 4.056A pdb=" N ILE A 439 " --> pdb=" O CYS A 435 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU A 443 " --> pdb=" O ILE A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 638 through 644 removed outlier: 3.574A pdb=" N LEU A 641 " --> pdb=" O ASP A 638 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU A 644 " --> pdb=" O LEU A 641 " (cutoff:3.500A) Processing helix chain 'A' and resid 692 through 714 removed outlier: 3.760A pdb=" N LEU A 696 " --> pdb=" O ILE A 692 " (cutoff:3.500A) Processing helix chain 'A' and resid 863 through 870 Processing helix chain 'B' and resid 16 through 24 removed outlier: 3.888A pdb=" N ARG B 19 " --> pdb=" O ASN B 16 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N HIS B 21 " --> pdb=" O THR B 18 " (cutoff:3.500A) Processing helix chain 'B' and resid 42 through 47 removed outlier: 3.613A pdb=" N PHE B 46 " --> pdb=" O ARG B 42 " (cutoff:3.500A) Processing helix chain 'B' and resid 139 through 143 removed outlier: 3.547A pdb=" N ASP B 142 " --> pdb=" O SER B 139 " (cutoff:3.500A) Processing helix chain 'B' and resid 148 through 153 removed outlier: 4.002A pdb=" N ASN B 152 " --> pdb=" O ASN B 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 221 through 225 Processing helix chain 'B' and resid 256 through 269 Processing helix chain 'B' and resid 323 through 328 Processing helix chain 'B' and resid 329 through 331 No H-bonds generated for 'chain 'B' and resid 329 through 331' Processing helix chain 'B' and resid 350 through 358 Processing helix chain 'B' and resid 435 through 446 removed outlier: 3.739A pdb=" N ILE B 439 " --> pdb=" O CYS B 435 " (cutoff:3.500A) Processing helix chain 'B' and resid 448 through 452 removed outlier: 4.021A pdb=" N GLN B 452 " --> pdb=" O LYS B 449 " (cutoff:3.500A) Processing helix chain 'B' and resid 638 through 643 Processing helix chain 'B' and resid 702 through 715 removed outlier: 4.013A pdb=" N GLU B 706 " --> pdb=" O ARG B 702 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASP B 707 " --> pdb=" O LYS B 703 " (cutoff:3.500A) Processing helix chain 'B' and resid 863 through 869 Processing helix chain 'C' and resid 13 through 22 removed outlier: 3.619A pdb=" N CYS C 21 " --> pdb=" O LEU C 17 " (cutoff:3.500A) Processing helix chain 'C' and resid 53 through 60 removed outlier: 3.722A pdb=" N CYS C 60 " --> pdb=" O LEU C 56 " (cutoff:3.500A) Processing helix chain 'D' and resid 11 through 17 removed outlier: 4.136A pdb=" N ASP D 15 " --> pdb=" O GLY D 11 " (cutoff:3.500A) Processing helix chain 'D' and resid 42 through 47 Processing helix chain 'D' and resid 52 through 58 removed outlier: 3.742A pdb=" N LEU D 56 " --> pdb=" O ASP D 52 " (cutoff:3.500A) Processing helix chain 'E' and resid 11 through 22 removed outlier: 3.964A pdb=" N ASP E 15 " --> pdb=" O GLY E 11 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR E 16 " --> pdb=" O GLU E 12 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLY E 22 " --> pdb=" O GLN E 18 " (cutoff:3.500A) Processing helix chain 'E' and resid 53 through 59 removed outlier: 3.971A pdb=" N THR E 58 " --> pdb=" O ALA E 54 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 9 through 13 removed outlier: 5.967A pdb=" N HIS A 32 " --> pdb=" O PRO A 9 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLN A 34 " --> pdb=" O MET A 11 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU A 36 " --> pdb=" O ILE A 13 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 9 through 13 removed outlier: 5.967A pdb=" N HIS A 32 " --> pdb=" O PRO A 9 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLN A 34 " --> pdb=" O MET A 11 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU A 36 " --> pdb=" O ILE A 13 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N VAL A 66 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N LEU A 61 " --> pdb=" O VAL A 94 " (cutoff:3.500A) removed outlier: 7.957A pdb=" N PHE A 96 " --> pdb=" O LEU A 61 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N LEU A 63 " --> pdb=" O PHE A 96 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N MET A 98 " --> pdb=" O LEU A 63 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N ARG A 65 " --> pdb=" O MET A 98 " (cutoff:3.500A) removed outlier: 7.611A pdb=" N ARG A 118 " --> pdb=" O ALA A 92 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N VAL A 94 " --> pdb=" O ARG A 118 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N GLU A 120 " --> pdb=" O VAL A 94 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N PHE A 96 " --> pdb=" O GLU A 120 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N ASN A 122 " --> pdb=" O PHE A 96 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N MET A 98 " --> pdb=" O ASN A 122 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N TYR A 144 " --> pdb=" O VAL A 117 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 231 through 233 Processing sheet with id=AA4, first strand: chain 'A' and resid 246 through 248 Processing sheet with id=AA5, first strand: chain 'A' and resid 278 through 280 Processing sheet with id=AA6, first strand: chain 'A' and resid 292 through 294 Processing sheet with id=AA7, first strand: chain 'A' and resid 311 through 313 removed outlier: 3.827A pdb=" N ILE A 364 " --> pdb=" O LEU A 387 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 320 through 321 removed outlier: 7.689A pdb=" N PHE A 427 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N TYR A 401 " --> pdb=" O PHE A 427 " (cutoff:3.500A) removed outlier: 8.037A pdb=" N HIS A 429 " --> pdb=" O TYR A 401 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N LEU A 403 " --> pdb=" O HIS A 429 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 475 through 480 removed outlier: 3.558A pdb=" N TYR A 477 " --> pdb=" O ARG A 488 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG A 488 " --> pdb=" O TYR A 477 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ARG A 479 " --> pdb=" O LEU A 486 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 530 through 534 removed outlier: 4.193A pdb=" N GLY A 502 " --> pdb=" O LEU A 569 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 599 through 605 removed outlier: 6.825A pdb=" N LYS A 614 " --> pdb=" O PRO A 601 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N SER A 603 " --> pdb=" O ILE A 612 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE A 612 " --> pdb=" O SER A 603 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 759 through 762 Processing sheet with id=AB4, first strand: chain 'A' and resid 819 through 822 Processing sheet with id=AB5, first strand: chain 'A' and resid 856 through 862 removed outlier: 3.661A pdb=" N LEU A 844 " --> pdb=" O THR A 889 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 880 through 882 removed outlier: 3.564A pdb=" N PHE A 903 " --> pdb=" O TYR A 882 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 11 through 13 removed outlier: 6.525A pdb=" N MET B 11 " --> pdb=" O GLN B 34 " (cutoff:3.500A) removed outlier: 8.056A pdb=" N LEU B 36 " --> pdb=" O MET B 11 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N ILE B 13 " --> pdb=" O LEU B 36 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N MET B 38 " --> pdb=" O ILE B 13 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N PHE B 64 " --> pdb=" O ILE B 35 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N VAL B 66 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N LEU B 61 " --> pdb=" O VAL B 94 " (cutoff:3.500A) removed outlier: 7.784A pdb=" N PHE B 96 " --> pdb=" O LEU B 61 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N LEU B 63 " --> pdb=" O PHE B 96 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N VAL B 117 " --> pdb=" O TYR B 144 " (cutoff:3.500A) removed outlier: 7.897A pdb=" N VAL B 146 " --> pdb=" O VAL B 117 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N ILE B 119 " --> pdb=" O VAL B 146 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 28 through 29 Processing sheet with id=AB9, first strand: chain 'B' and resid 171 through 173 Processing sheet with id=AC1, first strand: chain 'B' and resid 245 through 248 Processing sheet with id=AC2, first strand: chain 'B' and resid 278 through 279 Processing sheet with id=AC3, first strand: chain 'B' and resid 292 through 294 Processing sheet with id=AC4, first strand: chain 'B' and resid 311 through 321 removed outlier: 3.965A pdb=" N LEU B 314 " --> pdb=" O ASN B 337 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N SER B 339 " --> pdb=" O LEU B 314 " (cutoff:3.500A) removed outlier: 8.905A pdb=" N GLU B 316 " --> pdb=" O SER B 339 " (cutoff:3.500A) removed outlier: 10.555A pdb=" N ILE B 341 " --> pdb=" O GLU B 316 " (cutoff:3.500A) removed outlier: 9.880A pdb=" N GLU B 318 " --> pdb=" O ILE B 341 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N ILE B 336 " --> pdb=" O ILE B 364 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N GLY B 366 " --> pdb=" O ILE B 336 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N GLY B 338 " --> pdb=" O GLY B 366 " (cutoff:3.500A) removed outlier: 11.039A pdb=" N GLU B 363 " --> pdb=" O ARG B 389 " (cutoff:3.500A) removed outlier: 10.161A pdb=" N GLU B 391 " --> pdb=" O GLU B 363 " (cutoff:3.500A) removed outlier: 9.001A pdb=" N SER B 365 " --> pdb=" O GLU B 391 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 311 through 321 removed outlier: 3.965A pdb=" N LEU B 314 " --> pdb=" O ASN B 337 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N SER B 339 " --> pdb=" O LEU B 314 " (cutoff:3.500A) removed outlier: 8.905A pdb=" N GLU B 316 " --> pdb=" O SER B 339 " (cutoff:3.500A) removed outlier: 10.555A pdb=" N ILE B 341 " --> pdb=" O GLU B 316 " (cutoff:3.500A) removed outlier: 9.880A pdb=" N GLU B 318 " --> pdb=" O ILE B 341 " (cutoff:3.500A) removed outlier: 9.054A pdb=" N LYS B 369 " --> pdb=" O GLY B 338 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N LEU B 340 " --> pdb=" O LYS B 369 " (cutoff:3.500A) removed outlier: 7.627A pdb=" N ARG B 371 " --> pdb=" O LEU B 340 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ILE B 342 " --> pdb=" O ARG B 371 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N PHE B 427 " --> pdb=" O SER B 399 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N TYR B 401 " --> pdb=" O PHE B 427 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N HIS B 429 " --> pdb=" O TYR B 401 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N LEU B 403 " --> pdb=" O HIS B 429 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 475 through 479 Processing sheet with id=AC7, first strand: chain 'B' and resid 530 through 533 removed outlier: 3.503A pdb=" N GLY B 502 " --> pdb=" O LEU B 569 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 599 through 604 removed outlier: 6.809A pdb=" N LYS B 614 " --> pdb=" O PRO B 601 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N SER B 603 " --> pdb=" O ILE B 612 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N ILE B 612 " --> pdb=" O SER B 603 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 759 through 762 removed outlier: 3.603A pdb=" N GLU B 760 " --> pdb=" O VAL B 630 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL B 630 " --> pdb=" O GLU B 760 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 819 through 822 Processing sheet with id=AD2, first strand: chain 'B' and resid 856 through 862 323 hydrogen bonds defined for protein. 813 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: 5.11 Time building geometry restraints manager: 3.92 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 4562 1.35 - 1.46: 3384 1.46 - 1.58: 6177 1.58 - 1.70: 0 1.70 - 1.82: 133 Bond restraints: 14256 Sorted by residual: bond pdb=" N ALA B 592 " pdb=" CA ALA B 592 " ideal model delta sigma weight residual 1.454 1.490 -0.036 1.17e-02 7.31e+03 9.50e+00 bond pdb=" N ASP B 591 " pdb=" CA ASP B 591 " ideal model delta sigma weight residual 1.453 1.496 -0.043 1.41e-02 5.03e+03 9.37e+00 bond pdb=" N THR B 593 " pdb=" CA THR B 593 " ideal model delta sigma weight residual 1.459 1.493 -0.033 1.19e-02 7.06e+03 7.82e+00 bond pdb=" N ASN B 594 " pdb=" CA ASN B 594 " ideal model delta sigma weight residual 1.455 1.489 -0.034 1.39e-02 5.18e+03 5.83e+00 bond pdb=" N LEU A 315 " pdb=" CA LEU A 315 " ideal model delta sigma weight residual 1.459 1.487 -0.028 1.20e-02 6.94e+03 5.50e+00 ... (remaining 14251 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.78: 19124 2.78 - 5.56: 164 5.56 - 8.33: 16 8.33 - 11.11: 2 11.11 - 13.89: 2 Bond angle restraints: 19308 Sorted by residual: angle pdb=" C PHE B 714 " pdb=" N VAL B 715 " pdb=" CA VAL B 715 " ideal model delta sigma weight residual 122.13 129.84 -7.71 1.85e+00 2.92e-01 1.74e+01 angle pdb=" CA LEU A 37 " pdb=" CB LEU A 37 " pdb=" CG LEU A 37 " ideal model delta sigma weight residual 116.30 130.19 -13.89 3.50e+00 8.16e-02 1.57e+01 angle pdb=" N THR B 593 " pdb=" CA THR B 593 " pdb=" C THR B 593 " ideal model delta sigma weight residual 107.88 113.33 -5.45 1.41e+00 5.03e-01 1.49e+01 angle pdb=" CB MET A 11 " pdb=" CG MET A 11 " pdb=" SD MET A 11 " ideal model delta sigma weight residual 112.70 123.71 -11.01 3.00e+00 1.11e-01 1.35e+01 angle pdb=" N SER B 481 " pdb=" CA SER B 481 " pdb=" C SER B 481 " ideal model delta sigma weight residual 108.23 113.07 -4.84 1.38e+00 5.25e-01 1.23e+01 ... (remaining 19303 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.04: 7529 18.04 - 36.08: 856 36.08 - 54.13: 213 54.13 - 72.17: 37 72.17 - 90.21: 15 Dihedral angle restraints: 8650 sinusoidal: 3620 harmonic: 5030 Sorted by residual: dihedral pdb=" CB CYS B 241 " pdb=" SG CYS B 241 " pdb=" SG CYS B 253 " pdb=" CB CYS B 253 " ideal model delta sinusoidal sigma weight residual 93.00 -176.79 -90.21 1 1.00e+01 1.00e-02 9.64e+01 dihedral pdb=" CB CYS B 288 " pdb=" SG CYS B 288 " pdb=" SG CYS B 301 " pdb=" CB CYS B 301 " ideal model delta sinusoidal sigma weight residual 93.00 -178.30 -88.70 1 1.00e+01 1.00e-02 9.38e+01 dihedral pdb=" CB CYS B 126 " pdb=" SG CYS B 126 " pdb=" SG CYS B 155 " pdb=" CB CYS B 155 " ideal model delta sinusoidal sigma weight residual -86.00 2.43 -88.43 1 1.00e+01 1.00e-02 9.34e+01 ... (remaining 8647 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 1503 0.042 - 0.084: 409 0.084 - 0.126: 166 0.126 - 0.168: 20 0.168 - 0.210: 3 Chirality restraints: 2101 Sorted by residual: chirality pdb=" CB VAL E 43 " pdb=" CA VAL E 43 " pdb=" CG1 VAL E 43 " pdb=" CG2 VAL E 43 " both_signs ideal model delta sigma weight residual False -2.63 -2.42 -0.21 2.00e-01 2.50e+01 1.11e+00 chirality pdb=" CG LEU B 411 " pdb=" CB LEU B 411 " pdb=" CD1 LEU B 411 " pdb=" CD2 LEU B 411 " both_signs ideal model delta sigma weight residual False -2.59 -2.77 0.18 2.00e-01 2.50e+01 8.30e-01 chirality pdb=" CA ILE B 781 " pdb=" N ILE B 781 " pdb=" C ILE B 781 " pdb=" CB ILE B 781 " both_signs ideal model delta sigma weight residual False 2.43 2.61 -0.18 2.00e-01 2.50e+01 7.92e-01 ... (remaining 2098 not shown) Planarity restraints: 2491 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA THR B 590 " 0.015 2.00e-02 2.50e+03 2.89e-02 8.33e+00 pdb=" C THR B 590 " -0.050 2.00e-02 2.50e+03 pdb=" O THR B 590 " 0.019 2.00e-02 2.50e+03 pdb=" N ASP B 591 " 0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLU B 834 " -0.025 5.00e-02 4.00e+02 3.78e-02 2.29e+00 pdb=" N PRO B 835 " 0.065 5.00e-02 4.00e+02 pdb=" CA PRO B 835 " -0.019 5.00e-02 4.00e+02 pdb=" CD PRO B 835 " -0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR A 302 " 0.024 5.00e-02 4.00e+02 3.60e-02 2.08e+00 pdb=" N PRO A 303 " -0.062 5.00e-02 4.00e+02 pdb=" CA PRO A 303 " 0.018 5.00e-02 4.00e+02 pdb=" CD PRO A 303 " 0.020 5.00e-02 4.00e+02 ... (remaining 2488 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 529 2.71 - 3.25: 14129 3.25 - 3.80: 23114 3.80 - 4.35: 28910 4.35 - 4.90: 46873 Nonbonded interactions: 113555 Sorted by model distance: nonbonded pdb=" NE ARG D 40 " pdb=" OE2 GLU D 45 " model vdw 2.157 3.120 nonbonded pdb=" OG1 THR B 41 " pdb=" O TYR B 67 " model vdw 2.179 3.040 nonbonded pdb=" O SER B 878 " pdb=" OH TYR B 882 " model vdw 2.207 3.040 nonbonded pdb=" OH TYR B 127 " pdb=" O ILE B 158 " model vdw 2.220 3.040 nonbonded pdb=" O PHE B 714 " pdb=" NH1 ARG B 717 " model vdw 2.237 3.120 ... (remaining 113550 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 3 through 518 or resid 528 through 539 or resid 546 throug \ h 656 or resid 701 through 905)) selection = (chain 'B' and (resid 3 through 152 or resid 179 through 270 or resid 274 throug \ h 346 or resid 351 through 573 or resid 577 through 905)) } ncs_group { reference = (chain 'C' and (resid 8 through 25 or resid 43 through 62)) selection = (chain 'E' and (resid 8 through 41 or resid 43 through 62)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 1.350 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.110 Construct map_model_manager: 0.010 Extract box with map and model: 0.600 Check model and map are aligned: 0.090 Set scattering table: 0.120 Process input model: 33.640 Find NCS groups from input model: 0.560 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: 0.000 Load rotamer database and sin/cos tables:2.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 39.060 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7928 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 14297 Z= 0.147 Angle : 0.650 13.889 19390 Z= 0.340 Chirality : 0.045 0.210 2101 Planarity : 0.004 0.038 2491 Dihedral : 15.458 86.205 5277 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 15.56 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.19 % Favored : 91.63 % Rotamer: Outliers : 0.51 % Allowed : 18.48 % Favored : 81.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.46 (0.21), residues: 1684 helix: -0.90 (0.38), residues: 195 sheet: -0.37 (0.29), residues: 348 loop : -1.22 (0.19), residues: 1141 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP B 412 HIS 0.008 0.001 HIS B 710 PHE 0.019 0.001 PHE D 48 TYR 0.011 0.001 TYR A 292 ARG 0.005 0.000 ARG D 38 Details of bonding type rmsd hydrogen bonds : bond 0.17239 ( 319) hydrogen bonds : angle 8.54197 ( 813) SS BOND : bond 0.00199 ( 41) SS BOND : angle 1.04744 ( 82) covalent geometry : bond 0.00288 (14256) covalent geometry : angle 0.64829 (19308) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 73 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 65 time to evaluate : 1.580 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 329 GLU cc_start: 0.8696 (OUTLIER) cc_final: 0.8300 (pp20) REVERT: A 831 MET cc_start: 0.8281 (tpt) cc_final: 0.8004 (tpt) outliers start: 8 outliers final: 2 residues processed: 71 average time/residue: 0.2421 time to fit residues: 27.2834 Evaluate side-chains 62 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 59 time to evaluate : 1.555 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 318 GLU Chi-restraints excluded: chain A residue 329 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 171 random chunks: chunk 144 optimal weight: 3.9990 chunk 129 optimal weight: 8.9990 chunk 71 optimal weight: 8.9990 chunk 44 optimal weight: 0.6980 chunk 87 optimal weight: 0.8980 chunk 69 optimal weight: 20.0000 chunk 134 optimal weight: 5.9990 chunk 51 optimal weight: 4.9990 chunk 81 optimal weight: 4.9990 chunk 99 optimal weight: 5.9990 chunk 155 optimal weight: 30.0000 overall best weight: 3.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 GLN A 148 ASN A 276 GLN A 337 ASN A 691 GLN A 865 HIS B 328 GLN ** B 405 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 431 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 462 ASN B 594 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4095 r_free = 0.4095 target = 0.096228 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.064848 restraints weight = 55053.759| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3353 r_free = 0.3353 target = 0.063012 restraints weight = 39199.422| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.063526 restraints weight = 30687.853| |-----------------------------------------------------------------------------| r_work (final): 0.3306 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8063 moved from start: 0.0927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 14297 Z= 0.234 Angle : 0.647 10.909 19390 Z= 0.333 Chirality : 0.046 0.203 2101 Planarity : 0.004 0.042 2491 Dihedral : 5.393 79.115 1896 Min Nonbonded Distance : 2.521 Molprobity Statistics. All-atom Clashscore : 13.88 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.85 % Favored : 90.97 % Rotamer: Outliers : 3.32 % Allowed : 16.94 % Favored : 79.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.55 (0.21), residues: 1684 helix: -0.71 (0.38), residues: 194 sheet: -0.63 (0.28), residues: 361 loop : -1.27 (0.19), residues: 1129 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP B 632 HIS 0.005 0.001 HIS B 710 PHE 0.030 0.002 PHE C 19 TYR 0.019 0.001 TYR A 512 ARG 0.008 0.000 ARG D 40 Details of bonding type rmsd hydrogen bonds : bond 0.04364 ( 319) hydrogen bonds : angle 6.89333 ( 813) SS BOND : bond 0.00244 ( 41) SS BOND : angle 1.11953 ( 82) covalent geometry : bond 0.00534 (14256) covalent geometry : angle 0.64463 (19308) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 57 time to evaluate : 1.506 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 314 LEU cc_start: 0.4738 (OUTLIER) cc_final: 0.4483 (tp) REVERT: A 318 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7384 (mm-30) REVERT: A 329 GLU cc_start: 0.8678 (OUTLIER) cc_final: 0.8462 (pp20) REVERT: A 831 MET cc_start: 0.7885 (tpt) cc_final: 0.6775 (tpt) REVERT: B 111 ASN cc_start: 0.7429 (OUTLIER) cc_final: 0.7229 (t0) REVERT: B 314 LEU cc_start: 0.9297 (OUTLIER) cc_final: 0.8925 (mp) REVERT: B 404 ASP cc_start: 0.8176 (t0) cc_final: 0.7867 (t0) REVERT: B 897 TRP cc_start: 0.9426 (m100) cc_final: 0.9077 (m100) REVERT: C 8 LEU cc_start: 0.6173 (OUTLIER) cc_final: 0.5865 (pp) REVERT: C 57 GLU cc_start: 0.8812 (tp30) cc_final: 0.8598 (tp30) outliers start: 52 outliers final: 18 residues processed: 105 average time/residue: 0.2268 time to fit residues: 37.4061 Evaluate side-chains 77 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 53 time to evaluate : 1.593 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 ARG Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 304 CYS Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 318 GLU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 354 LEU Chi-restraints excluded: chain A residue 431 ASN Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 566 VAL Chi-restraints excluded: chain A residue 715 VAL Chi-restraints excluded: chain B residue 56 MET Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 111 ASN Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 228 CYS Chi-restraints excluded: chain B residue 250 ASP Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 518 PHE Chi-restraints excluded: chain B residue 566 VAL Chi-restraints excluded: chain B residue 781 ILE Chi-restraints excluded: chain C residue 8 LEU Chi-restraints excluded: chain D residue 62 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 171 random chunks: chunk 45 optimal weight: 3.9990 chunk 162 optimal weight: 0.6980 chunk 70 optimal weight: 0.7980 chunk 28 optimal weight: 9.9990 chunk 47 optimal weight: 0.6980 chunk 141 optimal weight: 7.9990 chunk 43 optimal weight: 1.9990 chunk 164 optimal weight: 0.8980 chunk 100 optimal weight: 0.9980 chunk 122 optimal weight: 5.9990 chunk 16 optimal weight: 30.0000 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 247 HIS A 691 GLN A 764 ASN ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 405 ASN B 431 ASN E 18 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4120 r_free = 0.4120 target = 0.098768 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 90)----------------| | r_work = 0.3361 r_free = 0.3361 target = 0.062382 restraints weight = 56557.580| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 72)----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.063994 restraints weight = 31805.431| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.065060 restraints weight = 22642.124| |-----------------------------------------------------------------------------| r_work (final): 0.3378 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8055 moved from start: 0.1072 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 14297 Z= 0.111 Angle : 0.593 9.780 19390 Z= 0.302 Chirality : 0.045 0.305 2101 Planarity : 0.004 0.041 2491 Dihedral : 5.166 75.806 1896 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 10.64 Ramachandran Plot: Outliers : 0.12 % Allowed : 7.36 % Favored : 92.52 % Rotamer: Outliers : 2.75 % Allowed : 17.97 % Favored : 79.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.50 (0.21), residues: 1684 helix: -0.66 (0.39), residues: 188 sheet: -0.44 (0.28), residues: 361 loop : -1.29 (0.19), residues: 1135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 412 HIS 0.006 0.001 HIS B 710 PHE 0.017 0.001 PHE A 705 TYR 0.018 0.001 TYR B 708 ARG 0.006 0.000 ARG D 40 Details of bonding type rmsd hydrogen bonds : bond 0.03715 ( 319) hydrogen bonds : angle 6.50449 ( 813) SS BOND : bond 0.00199 ( 41) SS BOND : angle 0.88907 ( 82) covalent geometry : bond 0.00248 (14256) covalent geometry : angle 0.59151 (19308) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 113 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 70 time to evaluate : 1.766 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 MET cc_start: 0.8850 (mmm) cc_final: 0.8004 (mpp) REVERT: A 329 GLU cc_start: 0.8574 (OUTLIER) cc_final: 0.8294 (pp20) REVERT: A 831 MET cc_start: 0.8111 (tpt) cc_final: 0.7192 (tpt) REVERT: B 59 ASP cc_start: 0.8491 (m-30) cc_final: 0.8151 (m-30) REVERT: B 404 ASP cc_start: 0.7747 (t0) cc_final: 0.7443 (t0) REVERT: C 8 LEU cc_start: 0.6097 (OUTLIER) cc_final: 0.5816 (pp) REVERT: D 40 ARG cc_start: 0.8073 (mmm-85) cc_final: 0.7834 (mmm-85) outliers start: 43 outliers final: 19 residues processed: 108 average time/residue: 0.2227 time to fit residues: 38.0258 Evaluate side-chains 81 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 60 time to evaluate : 1.495 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 ARG Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 304 CYS Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 431 ASN Chi-restraints excluded: chain A residue 532 VAL Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 715 VAL Chi-restraints excluded: chain A residue 790 THR Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 188 CYS Chi-restraints excluded: chain B residue 207 CYS Chi-restraints excluded: chain B residue 250 ASP Chi-restraints excluded: chain B residue 518 PHE Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain C residue 8 LEU Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 62 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 171 random chunks: chunk 131 optimal weight: 1.9990 chunk 170 optimal weight: 2.9990 chunk 73 optimal weight: 30.0000 chunk 152 optimal weight: 0.8980 chunk 119 optimal weight: 0.9980 chunk 90 optimal weight: 4.9990 chunk 126 optimal weight: 0.8980 chunk 138 optimal weight: 4.9990 chunk 154 optimal weight: 4.9990 chunk 99 optimal weight: 0.9980 chunk 37 optimal weight: 8.9990 overall best weight: 1.1582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 108 ASN A 610 GLN A 691 GLN ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4118 r_free = 0.4118 target = 0.098567 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.062037 restraints weight = 56240.660| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 78)----------------| | r_work = 0.3398 r_free = 0.3398 target = 0.063668 restraints weight = 31602.108| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.064703 restraints weight = 22645.167| |-----------------------------------------------------------------------------| r_work (final): 0.3368 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8064 moved from start: 0.1244 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 14297 Z= 0.123 Angle : 0.588 10.833 19390 Z= 0.299 Chirality : 0.045 0.267 2101 Planarity : 0.004 0.042 2491 Dihedral : 4.643 51.523 1893 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 10.93 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.02 % Favored : 91.86 % Rotamer: Outliers : 2.81 % Allowed : 18.16 % Favored : 79.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.50 (0.21), residues: 1684 helix: -0.70 (0.38), residues: 191 sheet: -0.44 (0.28), residues: 363 loop : -1.29 (0.19), residues: 1130 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 632 HIS 0.006 0.000 HIS B 710 PHE 0.016 0.001 PHE C 19 TYR 0.011 0.001 TYR B 708 ARG 0.005 0.000 ARG D 49 Details of bonding type rmsd hydrogen bonds : bond 0.03526 ( 319) hydrogen bonds : angle 6.40530 ( 813) SS BOND : bond 0.00251 ( 41) SS BOND : angle 1.03122 ( 82) covalent geometry : bond 0.00280 (14256) covalent geometry : angle 0.58572 (19308) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 64 time to evaluate : 1.774 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 MET cc_start: 0.8849 (mmm) cc_final: 0.8061 (mpp) REVERT: A 110 MET cc_start: 0.7240 (mmm) cc_final: 0.6803 (mmm) REVERT: A 314 LEU cc_start: 0.4454 (OUTLIER) cc_final: 0.4149 (tp) REVERT: A 318 GLU cc_start: 0.7492 (OUTLIER) cc_final: 0.7135 (mm-30) REVERT: A 329 GLU cc_start: 0.8587 (OUTLIER) cc_final: 0.8347 (pp20) REVERT: B 59 ASP cc_start: 0.8529 (m-30) cc_final: 0.8188 (m-30) REVERT: B 314 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.8875 (mp) REVERT: B 404 ASP cc_start: 0.7832 (t0) cc_final: 0.7460 (t0) REVERT: C 8 LEU cc_start: 0.5923 (OUTLIER) cc_final: 0.5619 (pp) outliers start: 44 outliers final: 22 residues processed: 106 average time/residue: 0.2115 time to fit residues: 36.6503 Evaluate side-chains 87 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 60 time to evaluate : 1.643 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 ARG Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 304 CYS Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 318 GLU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 354 LEU Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 382 PHE Chi-restraints excluded: chain A residue 599 LEU Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 715 VAL Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 188 CYS Chi-restraints excluded: chain B residue 207 CYS Chi-restraints excluded: chain B residue 228 CYS Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 315 LEU Chi-restraints excluded: chain B residue 412 TRP Chi-restraints excluded: chain B residue 518 PHE Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain C residue 8 LEU Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 42 ILE Chi-restraints excluded: chain D residue 62 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 171 random chunks: chunk 146 optimal weight: 4.9990 chunk 46 optimal weight: 0.8980 chunk 64 optimal weight: 10.0000 chunk 136 optimal weight: 9.9990 chunk 5 optimal weight: 50.0000 chunk 8 optimal weight: 6.9990 chunk 121 optimal weight: 3.9990 chunk 71 optimal weight: 50.0000 chunk 19 optimal weight: 7.9990 chunk 75 optimal weight: 5.9990 chunk 103 optimal weight: 9.9990 overall best weight: 4.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 313 HIS A 337 ASN A 691 GLN B 90 ASN ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 177 GLN ** B 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 18 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4069 r_free = 0.4069 target = 0.095024 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3351 r_free = 0.3351 target = 0.063125 restraints weight = 55266.646| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3330 r_free = 0.3330 target = 0.062341 restraints weight = 34570.475| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.062163 restraints weight = 30596.666| |-----------------------------------------------------------------------------| r_work (final): 0.3272 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8072 moved from start: 0.1666 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.059 14297 Z= 0.325 Angle : 0.715 9.749 19390 Z= 0.362 Chirality : 0.048 0.245 2101 Planarity : 0.004 0.042 2491 Dihedral : 5.074 49.597 1893 Min Nonbonded Distance : 2.400 Molprobity Statistics. All-atom Clashscore : 13.88 Ramachandran Plot: Outliers : 0.12 % Allowed : 9.68 % Favored : 90.20 % Rotamer: Outliers : 3.77 % Allowed : 18.67 % Favored : 77.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.20), residues: 1684 helix: -1.06 (0.36), residues: 197 sheet: -0.62 (0.28), residues: 363 loop : -1.42 (0.19), residues: 1124 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP B 632 HIS 0.008 0.001 HIS B 440 PHE 0.024 0.002 PHE C 19 TYR 0.024 0.002 TYR A 512 ARG 0.006 0.001 ARG B 576 Details of bonding type rmsd hydrogen bonds : bond 0.04154 ( 319) hydrogen bonds : angle 6.67150 ( 813) SS BOND : bond 0.00291 ( 41) SS BOND : angle 1.21860 ( 82) covalent geometry : bond 0.00744 (14256) covalent geometry : angle 0.71185 (19308) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 56 time to evaluate : 1.637 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 MET cc_start: 0.8642 (mmm) cc_final: 0.7745 (mpp) REVERT: A 314 LEU cc_start: 0.4846 (OUTLIER) cc_final: 0.4428 (tp) REVERT: B 314 LEU cc_start: 0.9327 (OUTLIER) cc_final: 0.9041 (mp) REVERT: B 404 ASP cc_start: 0.8055 (t0) cc_final: 0.7536 (t0) REVERT: C 8 LEU cc_start: 0.6051 (OUTLIER) cc_final: 0.5651 (pp) REVERT: C 57 GLU cc_start: 0.8771 (tp30) cc_final: 0.8537 (tp30) REVERT: E 12 GLU cc_start: 0.8638 (pm20) cc_final: 0.8183 (pm20) outliers start: 59 outliers final: 37 residues processed: 111 average time/residue: 0.2100 time to fit residues: 38.2470 Evaluate side-chains 91 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 51 time to evaluate : 1.682 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 ARG Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 304 CYS Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 354 LEU Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 431 ASN Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 566 VAL Chi-restraints excluded: chain A residue 599 LEU Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 715 VAL Chi-restraints excluded: chain A residue 790 THR Chi-restraints excluded: chain A residue 801 VAL Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 159 CYS Chi-restraints excluded: chain B residue 188 CYS Chi-restraints excluded: chain B residue 207 CYS Chi-restraints excluded: chain B residue 228 CYS Chi-restraints excluded: chain B residue 250 ASP Chi-restraints excluded: chain B residue 260 GLN Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 315 LEU Chi-restraints excluded: chain B residue 412 TRP Chi-restraints excluded: chain B residue 479 ARG Chi-restraints excluded: chain B residue 518 PHE Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain C residue 8 LEU Chi-restraints excluded: chain C residue 47 CYS Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 42 ILE Chi-restraints excluded: chain D residue 62 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 171 random chunks: chunk 135 optimal weight: 8.9990 chunk 96 optimal weight: 4.9990 chunk 90 optimal weight: 0.8980 chunk 123 optimal weight: 4.9990 chunk 8 optimal weight: 30.0000 chunk 157 optimal weight: 7.9990 chunk 33 optimal weight: 6.9990 chunk 6 optimal weight: 30.0000 chunk 78 optimal weight: 6.9990 chunk 49 optimal weight: 1.9990 chunk 149 optimal weight: 7.9990 overall best weight: 3.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 337 ASN A 513 GLN A 691 GLN ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 111 ASN ** B 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4065 r_free = 0.4065 target = 0.094900 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3304 r_free = 0.3304 target = 0.061558 restraints weight = 55356.846| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.061260 restraints weight = 37421.884| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3316 r_free = 0.3316 target = 0.061967 restraints weight = 27370.758| |-----------------------------------------------------------------------------| r_work (final): 0.3264 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8110 moved from start: 0.1928 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.069 14297 Z= 0.281 Angle : 0.693 10.501 19390 Z= 0.351 Chirality : 0.047 0.234 2101 Planarity : 0.004 0.043 2491 Dihedral : 5.165 46.839 1893 Min Nonbonded Distance : 2.400 Molprobity Statistics. All-atom Clashscore : 12.72 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.91 % Favored : 90.97 % Rotamer: Outliers : 3.84 % Allowed : 19.25 % Favored : 76.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.84 (0.20), residues: 1684 helix: -1.19 (0.36), residues: 198 sheet: -0.68 (0.28), residues: 361 loop : -1.47 (0.19), residues: 1125 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 632 HIS 0.007 0.001 HIS B 710 PHE 0.024 0.002 PHE C 19 TYR 0.023 0.001 TYR A 512 ARG 0.004 0.000 ARG D 40 Details of bonding type rmsd hydrogen bonds : bond 0.03892 ( 319) hydrogen bonds : angle 6.68032 ( 813) SS BOND : bond 0.00281 ( 41) SS BOND : angle 1.25219 ( 82) covalent geometry : bond 0.00645 (14256) covalent geometry : angle 0.68964 (19308) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 113 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 53 time to evaluate : 1.601 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ILE cc_start: 0.8348 (OUTLIER) cc_final: 0.8038 (mm) REVERT: A 314 LEU cc_start: 0.4875 (OUTLIER) cc_final: 0.4418 (tp) REVERT: A 477 TYR cc_start: 0.8876 (OUTLIER) cc_final: 0.8125 (p90) REVERT: A 831 MET cc_start: 0.8269 (tpt) cc_final: 0.7463 (tpt) REVERT: B 314 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9029 (mp) REVERT: B 442 MET cc_start: 0.9168 (tpp) cc_final: 0.8928 (tpp) REVERT: B 831 MET cc_start: 0.6800 (mmm) cc_final: 0.6198 (tpt) REVERT: C 8 LEU cc_start: 0.6366 (OUTLIER) cc_final: 0.6131 (pp) REVERT: C 57 GLU cc_start: 0.8700 (tp30) cc_final: 0.8489 (tp30) outliers start: 60 outliers final: 41 residues processed: 112 average time/residue: 0.2249 time to fit residues: 39.9791 Evaluate side-chains 97 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 51 time to evaluate : 1.640 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ILE Chi-restraints excluded: chain A residue 42 ARG Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 304 CYS Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 315 LEU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 354 LEU Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 431 ASN Chi-restraints excluded: chain A residue 435 CYS Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 477 TYR Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 566 VAL Chi-restraints excluded: chain A residue 599 LEU Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 691 GLN Chi-restraints excluded: chain A residue 715 VAL Chi-restraints excluded: chain A residue 790 THR Chi-restraints excluded: chain A residue 801 VAL Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 111 ASN Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 188 CYS Chi-restraints excluded: chain B residue 207 CYS Chi-restraints excluded: chain B residue 212 CYS Chi-restraints excluded: chain B residue 228 CYS Chi-restraints excluded: chain B residue 250 ASP Chi-restraints excluded: chain B residue 260 GLN Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 315 LEU Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain B residue 412 TRP Chi-restraints excluded: chain B residue 479 ARG Chi-restraints excluded: chain B residue 518 PHE Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain C residue 8 LEU Chi-restraints excluded: chain C residue 47 CYS Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 42 ILE Chi-restraints excluded: chain D residue 62 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 171 random chunks: chunk 51 optimal weight: 0.9990 chunk 93 optimal weight: 9.9990 chunk 63 optimal weight: 0.6980 chunk 29 optimal weight: 2.9990 chunk 6 optimal weight: 2.9990 chunk 22 optimal weight: 9.9990 chunk 60 optimal weight: 7.9990 chunk 136 optimal weight: 9.9990 chunk 162 optimal weight: 0.9990 chunk 127 optimal weight: 0.6980 chunk 97 optimal weight: 0.6980 overall best weight: 0.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 90 ASN ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 111 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4101 r_free = 0.4101 target = 0.096632 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3336 r_free = 0.3336 target = 0.062631 restraints weight = 54837.953| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3374 r_free = 0.3374 target = 0.063681 restraints weight = 35753.080| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3375 r_free = 0.3375 target = 0.064040 restraints weight = 24127.273| |-----------------------------------------------------------------------------| r_work (final): 0.3320 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8053 moved from start: 0.1878 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 14297 Z= 0.118 Angle : 0.625 11.746 19390 Z= 0.315 Chirality : 0.045 0.219 2101 Planarity : 0.004 0.043 2491 Dihedral : 4.922 43.819 1893 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 11.22 Ramachandran Plot: Outliers : 0.18 % Allowed : 7.90 % Favored : 91.92 % Rotamer: Outliers : 3.45 % Allowed : 19.95 % Favored : 76.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.68 (0.20), residues: 1684 helix: -0.93 (0.38), residues: 191 sheet: -0.55 (0.28), residues: 358 loop : -1.39 (0.19), residues: 1135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 412 HIS 0.006 0.001 HIS B 710 PHE 0.020 0.001 PHE A 705 TYR 0.011 0.001 TYR B 628 ARG 0.003 0.000 ARG C 49 Details of bonding type rmsd hydrogen bonds : bond 0.03418 ( 319) hydrogen bonds : angle 6.44519 ( 813) SS BOND : bond 0.00192 ( 41) SS BOND : angle 1.08404 ( 82) covalent geometry : bond 0.00268 (14256) covalent geometry : angle 0.62264 (19308) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 56 time to evaluate : 1.721 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ILE cc_start: 0.8516 (OUTLIER) cc_final: 0.8162 (mm) REVERT: A 314 LEU cc_start: 0.4604 (OUTLIER) cc_final: 0.4121 (tp) REVERT: A 318 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.7185 (mm-30) REVERT: A 477 TYR cc_start: 0.8771 (OUTLIER) cc_final: 0.8205 (p90) REVERT: A 831 MET cc_start: 0.8333 (tpt) cc_final: 0.7531 (tpt) REVERT: B 59 ASP cc_start: 0.8600 (m-30) cc_final: 0.8310 (m-30) REVERT: B 314 LEU cc_start: 0.9292 (OUTLIER) cc_final: 0.8957 (mp) REVERT: B 404 ASP cc_start: 0.8456 (t0) cc_final: 0.8170 (t0) REVERT: B 831 MET cc_start: 0.6924 (mmm) cc_final: 0.6133 (tpt) REVERT: C 8 LEU cc_start: 0.6376 (OUTLIER) cc_final: 0.6135 (pp) outliers start: 54 outliers final: 34 residues processed: 110 average time/residue: 0.2188 time to fit residues: 39.3192 Evaluate side-chains 95 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 55 time to evaluate : 1.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ILE Chi-restraints excluded: chain A residue 42 ARG Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 304 CYS Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain A residue 318 GLU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 354 LEU Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 431 ASN Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 477 TYR Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 715 VAL Chi-restraints excluded: chain A residue 790 THR Chi-restraints excluded: chain A residue 801 VAL Chi-restraints excluded: chain B residue 111 ASN Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 188 CYS Chi-restraints excluded: chain B residue 207 CYS Chi-restraints excluded: chain B residue 212 CYS Chi-restraints excluded: chain B residue 228 CYS Chi-restraints excluded: chain B residue 250 ASP Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 315 LEU Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain B residue 412 TRP Chi-restraints excluded: chain B residue 479 ARG Chi-restraints excluded: chain B residue 518 PHE Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain C residue 8 LEU Chi-restraints excluded: chain C residue 47 CYS Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 42 ILE Chi-restraints excluded: chain D residue 62 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 171 random chunks: chunk 163 optimal weight: 6.9990 chunk 146 optimal weight: 0.8980 chunk 123 optimal weight: 7.9990 chunk 69 optimal weight: 6.9990 chunk 31 optimal weight: 10.0000 chunk 116 optimal weight: 3.9990 chunk 22 optimal weight: 30.0000 chunk 64 optimal weight: 4.9990 chunk 82 optimal weight: 0.6980 chunk 50 optimal weight: 4.9990 chunk 8 optimal weight: 20.0000 overall best weight: 3.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 111 ASN ** B 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4075 r_free = 0.4075 target = 0.095373 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3360 r_free = 0.3360 target = 0.063722 restraints weight = 54966.797| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3325 r_free = 0.3325 target = 0.061827 restraints weight = 37888.859| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3316 r_free = 0.3316 target = 0.061977 restraints weight = 34087.842| |-----------------------------------------------------------------------------| r_work (final): 0.3262 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8108 moved from start: 0.2028 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 14297 Z= 0.232 Angle : 0.678 12.353 19390 Z= 0.341 Chirality : 0.047 0.347 2101 Planarity : 0.004 0.043 2491 Dihedral : 4.923 43.433 1891 Min Nonbonded Distance : 2.461 Molprobity Statistics. All-atom Clashscore : 12.21 Ramachandran Plot: Outliers : 0.18 % Allowed : 9.44 % Favored : 90.38 % Rotamer: Outliers : 3.39 % Allowed : 19.88 % Favored : 76.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.76 (0.20), residues: 1684 helix: -1.10 (0.37), residues: 197 sheet: -0.62 (0.28), residues: 365 loop : -1.42 (0.19), residues: 1122 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 632 HIS 0.006 0.001 HIS B 440 PHE 0.022 0.001 PHE C 19 TYR 0.018 0.001 TYR A 512 ARG 0.005 0.000 ARG A 757 Details of bonding type rmsd hydrogen bonds : bond 0.03675 ( 319) hydrogen bonds : angle 6.47524 ( 813) SS BOND : bond 0.00302 ( 41) SS BOND : angle 1.19306 ( 82) covalent geometry : bond 0.00533 (14256) covalent geometry : angle 0.67467 (19308) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 55 time to evaluate : 1.546 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ILE cc_start: 0.8459 (OUTLIER) cc_final: 0.8140 (mm) REVERT: A 318 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7144 (mm-30) REVERT: A 477 TYR cc_start: 0.8776 (OUTLIER) cc_final: 0.8146 (p90) REVERT: A 831 MET cc_start: 0.8251 (tpt) cc_final: 0.7420 (tpt) REVERT: B 314 LEU cc_start: 0.9371 (OUTLIER) cc_final: 0.9079 (mp) REVERT: B 404 ASP cc_start: 0.8129 (t0) cc_final: 0.7775 (t0) REVERT: B 831 MET cc_start: 0.6849 (mmm) cc_final: 0.6238 (tpt) REVERT: E 12 GLU cc_start: 0.8687 (pm20) cc_final: 0.8222 (pm20) outliers start: 53 outliers final: 35 residues processed: 108 average time/residue: 0.2083 time to fit residues: 37.1256 Evaluate side-chains 93 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 54 time to evaluate : 1.627 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ILE Chi-restraints excluded: chain A residue 42 ARG Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 90 ASN Chi-restraints excluded: chain A residue 304 CYS Chi-restraints excluded: chain A residue 318 GLU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 354 LEU Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 431 ASN Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 477 TYR Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 566 VAL Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 715 VAL Chi-restraints excluded: chain A residue 790 THR Chi-restraints excluded: chain A residue 801 VAL Chi-restraints excluded: chain B residue 111 ASN Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 159 CYS Chi-restraints excluded: chain B residue 188 CYS Chi-restraints excluded: chain B residue 207 CYS Chi-restraints excluded: chain B residue 212 CYS Chi-restraints excluded: chain B residue 228 CYS Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 315 LEU Chi-restraints excluded: chain B residue 412 TRP Chi-restraints excluded: chain B residue 479 ARG Chi-restraints excluded: chain B residue 518 PHE Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain B residue 805 THR Chi-restraints excluded: chain C residue 47 CYS Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 42 ILE Chi-restraints excluded: chain D residue 62 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 171 random chunks: chunk 81 optimal weight: 5.9990 chunk 6 optimal weight: 6.9990 chunk 121 optimal weight: 0.7980 chunk 165 optimal weight: 0.9980 chunk 106 optimal weight: 1.9990 chunk 112 optimal weight: 0.9990 chunk 91 optimal weight: 2.9990 chunk 7 optimal weight: 7.9990 chunk 19 optimal weight: 30.0000 chunk 132 optimal weight: 3.9990 chunk 114 optimal weight: 0.6980 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 111 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4098 r_free = 0.4098 target = 0.096494 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3336 r_free = 0.3336 target = 0.062572 restraints weight = 54446.210| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3368 r_free = 0.3368 target = 0.063612 restraints weight = 34829.918| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3415 r_free = 0.3415 target = 0.065263 restraints weight = 23227.545| |-----------------------------------------------------------------------------| r_work (final): 0.3367 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8004 moved from start: 0.2024 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 14297 Z= 0.124 Angle : 0.642 12.442 19390 Z= 0.320 Chirality : 0.046 0.300 2101 Planarity : 0.004 0.043 2491 Dihedral : 4.761 42.175 1891 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 11.15 Ramachandran Plot: Outliers : 0.18 % Allowed : 7.72 % Favored : 92.10 % Rotamer: Outliers : 2.69 % Allowed : 20.84 % Favored : 76.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.68 (0.21), residues: 1684 helix: -1.06 (0.37), residues: 203 sheet: -0.46 (0.29), residues: 356 loop : -1.41 (0.19), residues: 1125 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 412 HIS 0.005 0.001 HIS B 710 PHE 0.018 0.001 PHE A 705 TYR 0.011 0.001 TYR B 628 ARG 0.004 0.000 ARG A 757 Details of bonding type rmsd hydrogen bonds : bond 0.03358 ( 319) hydrogen bonds : angle 6.30504 ( 813) SS BOND : bond 0.00188 ( 41) SS BOND : angle 1.05714 ( 82) covalent geometry : bond 0.00280 (14256) covalent geometry : angle 0.63949 (19308) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 56 time to evaluate : 1.688 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ILE cc_start: 0.8574 (OUTLIER) cc_final: 0.8257 (mm) REVERT: A 318 GLU cc_start: 0.7490 (OUTLIER) cc_final: 0.6947 (mm-30) REVERT: A 477 TYR cc_start: 0.8795 (OUTLIER) cc_final: 0.8227 (p90) REVERT: A 831 MET cc_start: 0.8342 (tpt) cc_final: 0.7534 (tpt) REVERT: B 59 ASP cc_start: 0.8629 (m-30) cc_final: 0.8191 (m-30) REVERT: B 314 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8890 (mp) REVERT: B 404 ASP cc_start: 0.8416 (t0) cc_final: 0.8054 (t0) REVERT: B 831 MET cc_start: 0.7072 (mmm) cc_final: 0.6522 (tpt) REVERT: E 12 GLU cc_start: 0.8640 (pm20) cc_final: 0.8255 (pm20) outliers start: 42 outliers final: 33 residues processed: 98 average time/residue: 0.2095 time to fit residues: 33.9268 Evaluate side-chains 90 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 53 time to evaluate : 1.671 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ILE Chi-restraints excluded: chain A residue 42 ARG Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 90 ASN Chi-restraints excluded: chain A residue 304 CYS Chi-restraints excluded: chain A residue 318 GLU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 354 LEU Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 431 ASN Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 477 TYR Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 566 VAL Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 715 VAL Chi-restraints excluded: chain A residue 790 THR Chi-restraints excluded: chain A residue 801 VAL Chi-restraints excluded: chain B residue 111 ASN Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 188 CYS Chi-restraints excluded: chain B residue 207 CYS Chi-restraints excluded: chain B residue 212 CYS Chi-restraints excluded: chain B residue 228 CYS Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 315 LEU Chi-restraints excluded: chain B residue 412 TRP Chi-restraints excluded: chain B residue 479 ARG Chi-restraints excluded: chain B residue 518 PHE Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain B residue 805 THR Chi-restraints excluded: chain C residue 47 CYS Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 42 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 171 random chunks: chunk 44 optimal weight: 0.9980 chunk 144 optimal weight: 0.3980 chunk 56 optimal weight: 10.0000 chunk 128 optimal weight: 2.9990 chunk 160 optimal weight: 20.0000 chunk 65 optimal weight: 0.9990 chunk 60 optimal weight: 3.9990 chunk 5 optimal weight: 50.0000 chunk 151 optimal weight: 9.9990 chunk 118 optimal weight: 2.9990 chunk 138 optimal weight: 0.9980 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 111 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4096 r_free = 0.4096 target = 0.096402 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.063392 restraints weight = 54978.808| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3364 r_free = 0.3364 target = 0.063300 restraints weight = 36912.696| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3363 r_free = 0.3363 target = 0.063656 restraints weight = 27463.300| |-----------------------------------------------------------------------------| r_work (final): 0.3307 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8061 moved from start: 0.2076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 14297 Z= 0.131 Angle : 0.641 13.632 19390 Z= 0.319 Chirality : 0.046 0.289 2101 Planarity : 0.004 0.043 2491 Dihedral : 4.706 41.847 1891 Min Nonbonded Distance : 2.434 Molprobity Statistics. All-atom Clashscore : 10.97 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.25 % Favored : 91.57 % Rotamer: Outliers : 2.56 % Allowed : 20.97 % Favored : 76.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.67 (0.21), residues: 1684 helix: -1.13 (0.36), residues: 210 sheet: -0.43 (0.29), residues: 356 loop : -1.39 (0.19), residues: 1118 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 412 HIS 0.005 0.001 HIS B 710 PHE 0.017 0.001 PHE A 705 TYR 0.011 0.001 TYR B 628 ARG 0.004 0.000 ARG A 757 Details of bonding type rmsd hydrogen bonds : bond 0.03316 ( 319) hydrogen bonds : angle 6.23857 ( 813) SS BOND : bond 0.00180 ( 41) SS BOND : angle 1.04169 ( 82) covalent geometry : bond 0.00299 (14256) covalent geometry : angle 0.63920 (19308) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3368 Ramachandran restraints generated. 1684 Oldfield, 0 Emsley, 1684 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 56 time to evaluate : 2.056 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 ILE cc_start: 0.8493 (OUTLIER) cc_final: 0.8205 (mm) REVERT: A 318 GLU cc_start: 0.7729 (OUTLIER) cc_final: 0.7133 (mm-30) REVERT: A 477 TYR cc_start: 0.8733 (OUTLIER) cc_final: 0.8173 (p90) REVERT: A 806 MET cc_start: 0.8466 (ptp) cc_final: 0.8195 (pmm) REVERT: A 831 MET cc_start: 0.8299 (tpt) cc_final: 0.7461 (tpt) REVERT: B 59 ASP cc_start: 0.8592 (m-30) cc_final: 0.8183 (m-30) REVERT: B 314 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.8980 (mp) REVERT: B 404 ASP cc_start: 0.8228 (t0) cc_final: 0.7847 (t0) REVERT: B 831 MET cc_start: 0.7079 (mmm) cc_final: 0.6505 (tpt) REVERT: E 12 GLU cc_start: 0.8675 (pm20) cc_final: 0.8293 (pm20) outliers start: 40 outliers final: 35 residues processed: 96 average time/residue: 0.2216 time to fit residues: 34.5990 Evaluate side-chains 95 residues out of total 1564 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 56 time to evaluate : 1.638 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ILE Chi-restraints excluded: chain A residue 42 ARG Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 90 ASN Chi-restraints excluded: chain A residue 304 CYS Chi-restraints excluded: chain A residue 318 GLU Chi-restraints excluded: chain A residue 329 GLU Chi-restraints excluded: chain A residue 354 LEU Chi-restraints excluded: chain A residue 370 ILE Chi-restraints excluded: chain A residue 431 ASN Chi-restraints excluded: chain A residue 461 THR Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 477 TYR Chi-restraints excluded: chain A residue 486 LEU Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 566 VAL Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 715 VAL Chi-restraints excluded: chain A residue 790 THR Chi-restraints excluded: chain A residue 801 VAL Chi-restraints excluded: chain B residue 111 ASN Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 188 CYS Chi-restraints excluded: chain B residue 207 CYS Chi-restraints excluded: chain B residue 212 CYS Chi-restraints excluded: chain B residue 228 CYS Chi-restraints excluded: chain B residue 314 LEU Chi-restraints excluded: chain B residue 315 LEU Chi-restraints excluded: chain B residue 412 TRP Chi-restraints excluded: chain B residue 479 ARG Chi-restraints excluded: chain B residue 518 PHE Chi-restraints excluded: chain B residue 790 THR Chi-restraints excluded: chain B residue 805 THR Chi-restraints excluded: chain C residue 47 CYS Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 42 ILE Chi-restraints excluded: chain D residue 62 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 171 random chunks: chunk 41 optimal weight: 7.9990 chunk 38 optimal weight: 5.9990 chunk 114 optimal weight: 3.9990 chunk 26 optimal weight: 8.9990 chunk 28 optimal weight: 9.9990 chunk 63 optimal weight: 5.9990 chunk 73 optimal weight: 9.9990 chunk 35 optimal weight: 1.9990 chunk 105 optimal weight: 9.9990 chunk 18 optimal weight: 10.0000 chunk 136 optimal weight: 0.1980 overall best weight: 3.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 111 ASN ** B 264 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4064 r_free = 0.4064 target = 0.094861 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3335 r_free = 0.3335 target = 0.062701 restraints weight = 55181.344| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3322 r_free = 0.3322 target = 0.062122 restraints weight = 34060.196| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.062138 restraints weight = 28256.657| |-----------------------------------------------------------------------------| r_work (final): 0.3271 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8093 moved from start: 0.2253 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.058 14297 Z= 0.270 Angle : 0.712 12.866 19390 Z= 0.356 Chirality : 0.048 0.314 2101 Planarity : 0.004 0.043 2491 Dihedral : 4.971 43.625 1891 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 12.93 Ramachandran Plot: Outliers : 0.18 % Allowed : 9.68 % Favored : 90.14 % Rotamer: Outliers : 2.62 % Allowed : 21.10 % Favored : 76.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.20), residues: 1684 helix: -1.28 (0.35), residues: 205 sheet: -0.65 (0.28), residues: 358 loop : -1.41 (0.19), residues: 1121 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP B 632 HIS 0.005 0.001 HIS B 710 PHE 0.022 0.002 PHE C 19 TYR 0.022 0.001 TYR A 512 ARG 0.006 0.000 ARG D 40 Details of bonding type rmsd hydrogen bonds : bond 0.03797 ( 319) hydrogen bonds : angle 6.41410 ( 813) SS BOND : bond 0.00264 ( 41) SS BOND : angle 1.24328 ( 82) covalent geometry : bond 0.00622 (14256) covalent geometry : angle 0.70896 (19308) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4666.06 seconds wall clock time: 82 minutes 28.92 seconds (4948.92 seconds total)