Starting phenix.real_space_refine on Thu Jan 23 11:14:48 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9gcu_51237/01_2025/9gcu_51237.cif Found real_map, /net/cci-nas-00/data/ceres_data/9gcu_51237/01_2025/9gcu_51237.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9gcu_51237/01_2025/9gcu_51237.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9gcu_51237/01_2025/9gcu_51237.map" model { file = "/net/cci-nas-00/data/ceres_data/9gcu_51237/01_2025/9gcu_51237.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9gcu_51237/01_2025/9gcu_51237.cif" } resolution = 2.8 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= 0.005 sd= 0.040 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 10 5.49 5 Mg 5 5.21 5 S 102 5.16 5 C 12509 2.51 5 N 3550 2.21 5 O 3847 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 25 residue(s): 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 20023 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 3303 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 418, 3292 Classifications: {'peptide': 418} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 15, 'TRANS': 400} Conformer: "B" Number of residues, atoms: 418, 3292 Classifications: {'peptide': 418} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 15, 'TRANS': 400} bond proxies already assigned to first conformer: 3328 Chain: "B" Number of atoms: 3303 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 418, 3292 Classifications: {'peptide': 418} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 15, 'TRANS': 400} Conformer: "B" Number of residues, atoms: 418, 3292 Classifications: {'peptide': 418} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 15, 'TRANS': 400} bond proxies already assigned to first conformer: 3328 Chain: "C" Number of atoms: 3318 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 418, 3292 Classifications: {'peptide': 418} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 15, 'TRANS': 400} Conformer: "B" Number of residues, atoms: 418, 3292 Classifications: {'peptide': 418} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 15, 'TRANS': 400} bond proxies already assigned to first conformer: 3311 Chain: "D" Number of atoms: 3292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3292 Classifications: {'peptide': 418} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 15, 'TRANS': 400} Chain: "E" Number of atoms: 3292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3292 Classifications: {'peptide': 418} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 15, 'TRANS': 400} Chain: "F" Number of atoms: 3292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3292 Classifications: {'peptide': 418} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 401} Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "C" Number of atoms: 26 Number of conformers: 1 Conformer: "" Number of residues, atoms: 26, 26 Classifications: {'water': 26} Link IDs: {None: 25} Chain: "D" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 33 Classifications: {'water': 33} Link IDs: {None: 32} Chain: "E" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "F" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Residues with excluded nonbonded symmetry interactions: 5 residue: pdb=" N AARG A 366 " occ=0.50 ... (20 atoms not shown) pdb=" NH2BARG A 366 " occ=0.50 residue: pdb=" N AARG B 92 " occ=0.50 ... (20 atoms not shown) pdb=" NH2BARG B 92 " occ=0.50 residue: pdb=" N ALYS C 224 " occ=0.50 ... (16 atoms not shown) pdb=" NZ BLYS C 224 " occ=0.50 residue: pdb=" N ASER C 230 " occ=0.50 ... (10 atoms not shown) pdb=" OG BSER C 230 " occ=0.50 residue: pdb=" N AARG C 384 " occ=0.50 ... (20 atoms not shown) pdb=" NH2BARG C 384 " occ=0.50 Time building chain proxies: 17.31, per 1000 atoms: 0.86 Number of scatterers: 20023 At special positions: 0 Unit cell: (105.651, 137.592, 149.058, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 102 16.00 P 10 15.00 Mg 5 11.99 O 3847 8.00 N 3550 7.00 C 12509 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 4.69 Conformation dependent library (CDL) restraints added in 4.0 seconds 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4678 Finding SS restraints... Secondary structure from input PDB file: 110 helices and 21 sheets defined 49.8% alpha, 20.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.77 Creating SS restraints... Processing helix chain 'A' and resid 2 through 9 Processing helix chain 'A' and resid 10 through 22 Processing helix chain 'A' and resid 30 through 46 removed outlier: 3.668A pdb=" N ILE A 34 " --> pdb=" O ARG A 30 " (cutoff:3.500A) Processing helix chain 'A' and resid 82 through 89 Processing helix chain 'A' and resid 123 through 128 Processing helix chain 'A' and resid 153 through 166 removed outlier: 3.501A pdb=" N LEU A 157 " --> pdb=" O SER A 153 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N THR A 158 " --> pdb=" O THR A 154 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA A 159 " --> pdb=" O GLU A 155 " (cutoff:3.500A) Processing helix chain 'A' and resid 184 through 199 Processing helix chain 'A' and resid 212 through 223 Processing helix chain 'A' and resid 235 through 256 removed outlier: 3.587A pdb=" N HIS A 239 " --> pdb=" O PRO A 235 " (cutoff:3.500A) Processing helix chain 'A' and resid 266 through 278 Processing helix chain 'A' and resid 294 through 303 removed outlier: 3.553A pdb=" N LYS A 298 " --> pdb=" O LEU A 294 " (cutoff:3.500A) Processing helix chain 'A' and resid 325 through 335 removed outlier: 4.205A pdb=" N GLU A 329 " --> pdb=" O SER A 325 " (cutoff:3.500A) Processing helix chain 'A' and resid 336 through 339 removed outlier: 4.376A pdb=" N GLY A 339 " --> pdb=" O LYS A 336 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 336 through 339' Processing helix chain 'A' and resid 346 through 352 removed outlier: 3.948A pdb=" N ALA A 350 " --> pdb=" O SER A 346 " (cutoff:3.500A) Processing helix chain 'A' and resid 373 through 388 Processing helix chain 'A' and resid 391 through 405 removed outlier: 4.585A pdb=" N MET A 405 " --> pdb=" O ASN A 401 " (cutoff:3.500A) Processing helix chain 'A' and resid 408 through 417 Processing helix chain 'B' and resid 2 through 8 Processing helix chain 'B' and resid 10 through 22 Processing helix chain 'B' and resid 30 through 45 Processing helix chain 'B' and resid 82 through 89 Processing helix chain 'B' and resid 123 through 128 Processing helix chain 'B' and resid 155 through 166 removed outlier: 4.134A pdb=" N ALA B 159 " --> pdb=" O GLU B 155 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 199 Processing helix chain 'B' and resid 212 through 223 Processing helix chain 'B' and resid 235 through 255 Processing helix chain 'B' and resid 266 through 278 Processing helix chain 'B' and resid 291 through 293 No H-bonds generated for 'chain 'B' and resid 291 through 293' Processing helix chain 'B' and resid 294 through 302 Processing helix chain 'B' and resid 325 through 336 removed outlier: 3.544A pdb=" N GLU B 329 " --> pdb=" O SER B 325 " (cutoff:3.500A) Processing helix chain 'B' and resid 337 through 339 No H-bonds generated for 'chain 'B' and resid 337 through 339' Processing helix chain 'B' and resid 346 through 353 Processing helix chain 'B' and resid 367 through 372 removed outlier: 4.197A pdb=" N LEU B 371 " --> pdb=" O LYS B 367 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N THR B 372 " --> pdb=" O GLU B 368 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 367 through 372' Processing helix chain 'B' and resid 374 through 388 Processing helix chain 'B' and resid 391 through 405 Processing helix chain 'B' and resid 408 through 418 removed outlier: 3.602A pdb=" N ARG B 418 " --> pdb=" O GLU B 414 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 9 removed outlier: 3.731A pdb=" N LEU C 6 " --> pdb=" O ASN C 2 " (cutoff:3.500A) Processing helix chain 'C' and resid 10 through 22 Processing helix chain 'C' and resid 30 through 46 removed outlier: 3.811A pdb=" N SER C 45 " --> pdb=" O GLN C 41 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLY C 46 " --> pdb=" O HIS C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 67 through 71 removed outlier: 3.565A pdb=" N SER C 70 " --> pdb=" O SER C 67 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 89 Processing helix chain 'C' and resid 123 through 128 Processing helix chain 'C' and resid 132 through 136 Processing helix chain 'C' and resid 157 through 166 removed outlier: 3.769A pdb=" N VAL C 161 " --> pdb=" O LEU C 157 " (cutoff:3.500A) Processing helix chain 'C' and resid 183 through 199 Processing helix chain 'C' and resid 212 through 223 Processing helix chain 'C' and resid 235 through 255 Processing helix chain 'C' and resid 266 through 278 Processing helix chain 'C' and resid 294 through 302 Processing helix chain 'C' and resid 325 through 335 Processing helix chain 'C' and resid 346 through 351 Processing helix chain 'C' and resid 359 through 363 Processing helix chain 'C' and resid 367 through 371 Processing helix chain 'C' and resid 373 through 388 Processing helix chain 'C' and resid 391 through 405 removed outlier: 3.719A pdb=" N MET C 405 " --> pdb=" O ASN C 401 " (cutoff:3.500A) Processing helix chain 'C' and resid 408 through 418 Processing helix chain 'D' and resid 2 through 9 removed outlier: 3.587A pdb=" N LEU D 6 " --> pdb=" O ASN D 2 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 21 removed outlier: 3.636A pdb=" N MET D 21 " --> pdb=" O LEU D 17 " (cutoff:3.500A) Processing helix chain 'D' and resid 30 through 46 removed outlier: 3.763A pdb=" N SER D 45 " --> pdb=" O GLN D 41 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 89 Processing helix chain 'D' and resid 123 through 129 removed outlier: 3.826A pdb=" N ASN D 129 " --> pdb=" O GLU D 125 " (cutoff:3.500A) Processing helix chain 'D' and resid 132 through 136 Processing helix chain 'D' and resid 156 through 166 Processing helix chain 'D' and resid 183 through 199 Processing helix chain 'D' and resid 212 through 223 Processing helix chain 'D' and resid 235 through 256 removed outlier: 3.602A pdb=" N HIS D 256 " --> pdb=" O ARG D 252 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 278 Processing helix chain 'D' and resid 285 through 289 removed outlier: 3.515A pdb=" N GLY D 288 " --> pdb=" O LEU D 285 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N VAL D 289 " --> pdb=" O THR D 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 285 through 289' Processing helix chain 'D' and resid 291 through 293 No H-bonds generated for 'chain 'D' and resid 291 through 293' Processing helix chain 'D' and resid 294 through 303 Processing helix chain 'D' and resid 325 through 335 Processing helix chain 'D' and resid 346 through 352 removed outlier: 3.738A pdb=" N LYS D 352 " --> pdb=" O LYS D 348 " (cutoff:3.500A) Processing helix chain 'D' and resid 373 through 388 Processing helix chain 'D' and resid 391 through 406 removed outlier: 3.589A pdb=" N THR D 406 " --> pdb=" O LYS D 402 " (cutoff:3.500A) Processing helix chain 'D' and resid 408 through 418 Processing helix chain 'E' and resid 2 through 9 removed outlier: 3.957A pdb=" N LEU E 6 " --> pdb=" O ASN E 2 " (cutoff:3.500A) Processing helix chain 'E' and resid 10 through 21 Processing helix chain 'E' and resid 30 through 46 Processing helix chain 'E' and resid 82 through 89 Processing helix chain 'E' and resid 123 through 129 removed outlier: 3.713A pdb=" N ASN E 129 " --> pdb=" O GLU E 125 " (cutoff:3.500A) Processing helix chain 'E' and resid 132 through 136 Processing helix chain 'E' and resid 155 through 166 removed outlier: 4.111A pdb=" N ALA E 159 " --> pdb=" O GLU E 155 " (cutoff:3.500A) Processing helix chain 'E' and resid 183 through 199 Processing helix chain 'E' and resid 212 through 223 Processing helix chain 'E' and resid 235 through 256 removed outlier: 3.637A pdb=" N HIS E 256 " --> pdb=" O ARG E 252 " (cutoff:3.500A) Processing helix chain 'E' and resid 266 through 278 Processing helix chain 'E' and resid 290 through 303 removed outlier: 4.299A pdb=" N ARG E 296 " --> pdb=" O ASN E 292 " (cutoff:3.500A) Proline residue: E 297 - end of helix Processing helix chain 'E' and resid 325 through 336 removed outlier: 3.620A pdb=" N GLU E 329 " --> pdb=" O SER E 325 " (cutoff:3.500A) Processing helix chain 'E' and resid 346 through 352 removed outlier: 3.760A pdb=" N LYS E 352 " --> pdb=" O LYS E 348 " (cutoff:3.500A) Processing helix chain 'E' and resid 367 through 371 removed outlier: 3.643A pdb=" N LEU E 370 " --> pdb=" O LYS E 367 " (cutoff:3.500A) Processing helix chain 'E' and resid 373 through 388 Processing helix chain 'E' and resid 391 through 404 Processing helix chain 'E' and resid 408 through 418 Processing helix chain 'F' and resid 2 through 8 removed outlier: 3.756A pdb=" N LEU F 6 " --> pdb=" O ASN F 2 " (cutoff:3.500A) Processing helix chain 'F' and resid 10 through 21 Processing helix chain 'F' and resid 30 through 46 Processing helix chain 'F' and resid 82 through 89 Processing helix chain 'F' and resid 123 through 129 removed outlier: 4.230A pdb=" N ASN F 129 " --> pdb=" O GLU F 125 " (cutoff:3.500A) Processing helix chain 'F' and resid 153 through 166 removed outlier: 3.881A pdb=" N SER F 166 " --> pdb=" O LEU F 162 " (cutoff:3.500A) Processing helix chain 'F' and resid 183 through 199 removed outlier: 4.226A pdb=" N TYR F 197 " --> pdb=" O GLN F 193 " (cutoff:3.500A) Processing helix chain 'F' and resid 212 through 223 Processing helix chain 'F' and resid 235 through 256 Processing helix chain 'F' and resid 266 through 278 Processing helix chain 'F' and resid 285 through 289 removed outlier: 3.957A pdb=" N VAL F 289 " --> pdb=" O THR F 286 " (cutoff:3.500A) Processing helix chain 'F' and resid 290 through 303 removed outlier: 3.656A pdb=" N ARG F 296 " --> pdb=" O ASN F 292 " (cutoff:3.500A) Proline residue: F 297 - end of helix Processing helix chain 'F' and resid 325 through 335 removed outlier: 3.755A pdb=" N GLU F 329 " --> pdb=" O SER F 325 " (cutoff:3.500A) Processing helix chain 'F' and resid 346 through 352 removed outlier: 3.832A pdb=" N ALA F 350 " --> pdb=" O SER F 346 " (cutoff:3.500A) Processing helix chain 'F' and resid 373 through 388 Processing helix chain 'F' and resid 394 through 405 Processing helix chain 'F' and resid 408 through 418 removed outlier: 4.022A pdb=" N PHE F 412 " --> pdb=" O THR F 408 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ARG F 418 " --> pdb=" O GLU F 414 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 118 through 119 removed outlier: 3.602A pdb=" N ILE A 79 " --> pdb=" O LEU A 65 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 226 through 231 removed outlier: 6.697A pdb=" N LEU A 204 " --> pdb=" O GLU A 226 " (cutoff:3.500A) removed outlier: 8.114A pdb=" N VAL A 228 " --> pdb=" O LEU A 204 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N VAL A 206 " --> pdb=" O VAL A 228 " (cutoff:3.500A) removed outlier: 8.015A pdb=" N SER A 230 " --> pdb=" O VAL A 206 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N LEU A 208 " --> pdb=" O SER A 230 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 226 through 231 removed outlier: 6.697A pdb=" N LEU A 204 " --> pdb=" O GLU A 226 " (cutoff:3.500A) removed outlier: 8.114A pdb=" N VAL A 228 " --> pdb=" O LEU A 204 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N VAL A 206 " --> pdb=" O VAL A 228 " (cutoff:3.500A) removed outlier: 8.015A pdb=" N SER A 230 " --> pdb=" O VAL A 206 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N LEU A 208 " --> pdb=" O SER A 230 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N GLY A 174 " --> pdb=" O ALA A 317 " (cutoff:3.500A) removed outlier: 7.602A pdb=" N ALA A 319 " --> pdb=" O GLY A 174 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ILE A 176 " --> pdb=" O ALA A 319 " (cutoff:3.500A) removed outlier: 10.495A pdb=" N GLU A 342 " --> pdb=" O ASN A 361 " (cutoff:3.500A) removed outlier: 8.916A pdb=" N ASN A 361 " --> pdb=" O GLU A 342 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N HIS A 344 " --> pdb=" O ASP A 359 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 284 through 285 removed outlier: 3.974A pdb=" N VAL A 289 " --> pdb=" O LEU A 285 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 49 through 57 removed outlier: 7.541A pdb=" N TYR B 80 " --> pdb=" O LEU B 113 " (cutoff:3.500A) removed outlier: 8.667A pdb=" N LYS B 115 " --> pdb=" O TYR B 80 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA B 112 " --> pdb=" O ARG B 102 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N LYS B 100 " --> pdb=" O LEU B 114 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N VAL B 116 " --> pdb=" O SER B 98 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N SER B 98 " --> pdb=" O VAL B 116 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N GLU B 118 " --> pdb=" O THR B 96 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N THR B 96 " --> pdb=" O GLU B 118 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ILE B 49 " --> pdb=" O ILE B 101 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 138 through 139 removed outlier: 7.146A pdb=" N LEU B 204 " --> pdb=" O GLU B 226 " (cutoff:3.500A) removed outlier: 7.902A pdb=" N VAL B 228 " --> pdb=" O LEU B 204 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N VAL B 206 " --> pdb=" O VAL B 228 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER B 230 " --> pdb=" O VAL B 206 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N LEU B 208 " --> pdb=" O SER B 230 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 138 through 139 removed outlier: 6.249A pdb=" N GLY B 174 " --> pdb=" O ALA B 317 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N ALA B 319 " --> pdb=" O GLY B 174 " (cutoff:3.500A) removed outlier: 5.958A pdb=" N ILE B 176 " --> pdb=" O ALA B 319 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N ARG B 173 " --> pdb=" O MET B 341 " (cutoff:3.500A) removed outlier: 7.925A pdb=" N LEU B 343 " --> pdb=" O ARG B 173 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N LEU B 175 " --> pdb=" O LEU B 343 " (cutoff:3.500A) removed outlier: 7.321A pdb=" N LEU B 345 " --> pdb=" O LEU B 175 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N VAL B 177 " --> pdb=" O LEU B 345 " (cutoff:3.500A) removed outlier: 9.775A pdb=" N GLU B 342 " --> pdb=" O ASN B 361 " (cutoff:3.500A) removed outlier: 8.526A pdb=" N ASN B 361 " --> pdb=" O GLU B 342 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N HIS B 344 " --> pdb=" O ASP B 359 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 144 through 145 removed outlier: 4.607A pdb=" N ILE B 168 " --> pdb=" O LEU B 145 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 49 through 57 removed outlier: 6.615A pdb=" N LYS C 100 " --> pdb=" O LEU C 114 " (cutoff:3.500A) removed outlier: 5.497A pdb=" N VAL C 116 " --> pdb=" O SER C 98 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N SER C 98 " --> pdb=" O VAL C 116 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N GLU C 118 " --> pdb=" O THR C 96 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N THR C 96 " --> pdb=" O GLU C 118 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ILE C 49 " --> pdb=" O ILE C 101 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 138 through 139 Processing sheet with id=AB2, first strand: chain 'C' and resid 138 through 139 removed outlier: 6.388A pdb=" N GLY C 174 " --> pdb=" O ALA C 317 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N ALA C 319 " --> pdb=" O GLY C 174 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N ILE C 176 " --> pdb=" O ALA C 319 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ARG C 173 " --> pdb=" O MET C 341 " (cutoff:3.500A) removed outlier: 7.966A pdb=" N LEU C 343 " --> pdb=" O ARG C 173 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N LEU C 175 " --> pdb=" O LEU C 343 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 284 through 285 removed outlier: 3.755A pdb=" N VAL C 289 " --> pdb=" O LEU C 285 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 49 through 57 removed outlier: 3.864A pdb=" N ILE D 79 " --> pdb=" O LEU D 65 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N LYS D 100 " --> pdb=" O LEU D 114 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N VAL D 116 " --> pdb=" O SER D 98 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N SER D 98 " --> pdb=" O VAL D 116 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N GLU D 118 " --> pdb=" O THR D 96 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N THR D 96 " --> pdb=" O GLU D 118 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ILE D 49 " --> pdb=" O ILE D 101 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 138 through 139 removed outlier: 6.298A pdb=" N VAL D 203 " --> pdb=" O ILE D 261 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N LEU D 263 " --> pdb=" O VAL D 203 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N MET D 205 " --> pdb=" O LEU D 263 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N ASP D 265 " --> pdb=" O MET D 205 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N LEU D 207 " --> pdb=" O ASP D 265 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 138 through 139 removed outlier: 6.231A pdb=" N GLY D 174 " --> pdb=" O ALA D 317 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N ALA D 319 " --> pdb=" O GLY D 174 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N ILE D 176 " --> pdb=" O ALA D 319 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N ARG D 173 " --> pdb=" O MET D 341 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N LEU D 343 " --> pdb=" O ARG D 173 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N LEU D 175 " --> pdb=" O LEU D 343 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N LEU D 345 " --> pdb=" O LEU D 175 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N VAL D 177 " --> pdb=" O LEU D 345 " (cutoff:3.500A) removed outlier: 9.890A pdb=" N GLU D 342 " --> pdb=" O ASN D 361 " (cutoff:3.500A) removed outlier: 8.844A pdb=" N ASN D 361 " --> pdb=" O GLU D 342 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N HIS D 344 " --> pdb=" O ASP D 359 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 49 through 57 removed outlier: 3.700A pdb=" N ILE E 79 " --> pdb=" O LEU E 65 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N LYS E 100 " --> pdb=" O LEU E 114 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N VAL E 116 " --> pdb=" O SER E 98 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N SER E 98 " --> pdb=" O VAL E 116 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLU E 118 " --> pdb=" O THR E 96 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N THR E 96 " --> pdb=" O GLU E 118 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ILE E 49 " --> pdb=" O ILE E 101 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 138 through 139 Processing sheet with id=AB9, first strand: chain 'E' and resid 138 through 139 removed outlier: 6.424A pdb=" N GLY E 174 " --> pdb=" O ALA E 317 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ALA E 319 " --> pdb=" O GLY E 174 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N ILE E 176 " --> pdb=" O ALA E 319 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 144 through 145 removed outlier: 4.620A pdb=" N ILE E 168 " --> pdb=" O LEU E 145 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'F' and resid 49 through 57 removed outlier: 4.121A pdb=" N LEU F 113 " --> pdb=" O TYR F 80 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA F 112 " --> pdb=" O ARG F 102 " (cutoff:3.500A) removed outlier: 7.405A pdb=" N LYS F 100 " --> pdb=" O LEU F 114 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N VAL F 116 " --> pdb=" O SER F 98 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N SER F 98 " --> pdb=" O VAL F 116 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N GLU F 118 " --> pdb=" O THR F 96 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N THR F 96 " --> pdb=" O GLU F 118 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ILE F 49 " --> pdb=" O ILE F 101 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 175 through 178 removed outlier: 6.810A pdb=" N VAL F 260 " --> pdb=" O THR F 314 " (cutoff:3.500A) removed outlier: 7.753A pdb=" N ILE F 316 " --> pdb=" O VAL F 260 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ILE F 262 " --> pdb=" O ILE F 316 " (cutoff:3.500A) removed outlier: 7.522A pdb=" N THR F 318 " --> pdb=" O ILE F 262 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N LEU F 264 " --> pdb=" O THR F 318 " (cutoff:3.500A) removed outlier: 9.672A pdb=" N LEU F 320 " --> pdb=" O LEU F 264 " (cutoff:3.500A) removed outlier: 7.092A pdb=" N VAL F 203 " --> pdb=" O ILE F 261 " (cutoff:3.500A) removed outlier: 7.948A pdb=" N LEU F 263 " --> pdb=" O VAL F 203 " (cutoff:3.500A) removed outlier: 7.132A pdb=" N MET F 205 " --> pdb=" O LEU F 263 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N ASP F 265 " --> pdb=" O MET F 205 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N LEU F 207 " --> pdb=" O ASP F 265 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N LEU F 204 " --> pdb=" O GLU F 226 " (cutoff:3.500A) removed outlier: 7.434A pdb=" N VAL F 228 " --> pdb=" O LEU F 204 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N VAL F 206 " --> pdb=" O VAL F 228 " (cutoff:3.500A) removed outlier: 7.776A pdb=" N SER F 230 " --> pdb=" O VAL F 206 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N LEU F 208 " --> pdb=" O SER F 230 " (cutoff:3.500A) 1016 hydrogen bonds defined for protein. 2920 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: 7.86 Time building geometry restraints manager: 5.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 6655 1.34 - 1.46: 2104 1.46 - 1.57: 11265 1.57 - 1.69: 16 1.69 - 1.81: 198 Bond restraints: 20238 Sorted by residual: bond pdb=" CB PRO A 103 " pdb=" CG PRO A 103 " ideal model delta sigma weight residual 1.492 1.594 -0.102 5.00e-02 4.00e+02 4.20e+00 bond pdb=" C HIS F 388 " pdb=" N PRO F 389 " ideal model delta sigma weight residual 1.335 1.356 -0.021 1.28e-02 6.10e+03 2.81e+00 bond pdb=" CA GLU F 342 " pdb=" CB GLU F 342 " ideal model delta sigma weight residual 1.533 1.564 -0.031 2.15e-02 2.16e+03 2.02e+00 bond pdb=" N ASP B 322 " pdb=" CA ASP B 322 " ideal model delta sigma weight residual 1.457 1.474 -0.016 1.29e-02 6.01e+03 1.59e+00 bond pdb=" CG GLU F 333 " pdb=" CD GLU F 333 " ideal model delta sigma weight residual 1.516 1.485 0.031 2.50e-02 1.60e+03 1.56e+00 ... (remaining 20233 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.57: 26330 1.57 - 3.14: 716 3.14 - 4.71: 167 4.71 - 6.28: 53 6.28 - 7.85: 11 Bond angle restraints: 27277 Sorted by residual: angle pdb=" CA PRO A 103 " pdb=" N PRO A 103 " pdb=" CD PRO A 103 " ideal model delta sigma weight residual 112.00 105.27 6.73 1.40e+00 5.10e-01 2.31e+01 angle pdb=" N ASP F 394 " pdb=" CA ASP F 394 " pdb=" C ASP F 394 " ideal model delta sigma weight residual 113.19 105.84 7.35 1.58e+00 4.01e-01 2.16e+01 angle pdb=" C SER D 153 " pdb=" N THR D 154 " pdb=" CA THR D 154 " ideal model delta sigma weight residual 121.54 129.39 -7.85 1.91e+00 2.74e-01 1.69e+01 angle pdb=" N GLU F 333 " pdb=" CA GLU F 333 " pdb=" CB GLU F 333 " ideal model delta sigma weight residual 110.41 116.18 -5.77 1.68e+00 3.54e-01 1.18e+01 angle pdb=" C LEU A 188 " pdb=" N GLN A 189 " pdb=" CA GLN A 189 " ideal model delta sigma weight residual 120.68 114.88 5.80 1.70e+00 3.46e-01 1.16e+01 ... (remaining 27272 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.53: 11918 24.53 - 49.07: 561 49.07 - 73.60: 39 73.60 - 98.14: 20 98.14 - 122.67: 1 Dihedral angle restraints: 12539 sinusoidal: 5307 harmonic: 7232 Sorted by residual: dihedral pdb=" O1B ADP B 502 " pdb=" O3A ADP B 502 " pdb=" PB ADP B 502 " pdb=" PA ADP B 502 " ideal model delta sinusoidal sigma weight residual -60.00 62.67 -122.67 1 2.00e+01 2.50e-03 3.70e+01 dihedral pdb=" C5' ADP E 502 " pdb=" O5' ADP E 502 " pdb=" PA ADP E 502 " pdb=" O2A ADP E 502 " ideal model delta sinusoidal sigma weight residual -60.00 15.26 -75.26 1 2.00e+01 2.50e-03 1.79e+01 dihedral pdb=" CA GLN F 193 " pdb=" C GLN F 193 " pdb=" N SER F 194 " pdb=" CA SER F 194 " ideal model delta harmonic sigma weight residual 180.00 159.45 20.55 0 5.00e+00 4.00e-02 1.69e+01 ... (remaining 12536 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 2270 0.043 - 0.086: 585 0.086 - 0.129: 231 0.129 - 0.173: 15 0.173 - 0.216: 2 Chirality restraints: 3103 Sorted by residual: chirality pdb=" CB ILE F 247 " pdb=" CA ILE F 247 " pdb=" CG1 ILE F 247 " pdb=" CG2 ILE F 247 " both_signs ideal model delta sigma weight residual False 2.64 2.43 0.22 2.00e-01 2.50e+01 1.16e+00 chirality pdb=" CB ILE A 49 " pdb=" CA ILE A 49 " pdb=" CG1 ILE A 49 " pdb=" CG2 ILE A 49 " both_signs ideal model delta sigma weight residual False 2.64 2.45 0.19 2.00e-01 2.50e+01 9.46e-01 chirality pdb=" CA PRO A 124 " pdb=" N PRO A 124 " pdb=" C PRO A 124 " pdb=" CB PRO A 124 " both_signs ideal model delta sigma weight residual False 2.72 2.55 0.17 2.00e-01 2.50e+01 7.06e-01 ... (remaining 3100 not shown) Planarity restraints: 3534 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP A 381 " 0.019 2.00e-02 2.50e+03 1.97e-02 9.65e+00 pdb=" CG TRP A 381 " -0.050 2.00e-02 2.50e+03 pdb=" CD1 TRP A 381 " 0.030 2.00e-02 2.50e+03 pdb=" CD2 TRP A 381 " -0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP A 381 " -0.007 2.00e-02 2.50e+03 pdb=" CE2 TRP A 381 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A 381 " -0.000 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 381 " -0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 381 " 0.006 2.00e-02 2.50e+03 pdb=" CH2 TRP A 381 " 0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ARG A 102 " -0.053 5.00e-02 4.00e+02 7.73e-02 9.56e+00 pdb=" N PRO A 103 " 0.133 5.00e-02 4.00e+02 pdb=" CA PRO A 103 " -0.037 5.00e-02 4.00e+02 pdb=" CD PRO A 103 " -0.043 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 36 " -0.014 2.00e-02 2.50e+03 1.72e-02 5.15e+00 pdb=" CG PHE A 36 " 0.040 2.00e-02 2.50e+03 pdb=" CD1 PHE A 36 " -0.012 2.00e-02 2.50e+03 pdb=" CD2 PHE A 36 " -0.010 2.00e-02 2.50e+03 pdb=" CE1 PHE A 36 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE A 36 " -0.002 2.00e-02 2.50e+03 pdb=" CZ PHE A 36 " -0.000 2.00e-02 2.50e+03 ... (remaining 3531 not shown) Histogram of nonbonded interaction distances: 2.04 - 2.61: 306 2.61 - 3.18: 17867 3.18 - 3.76: 32134 3.76 - 4.33: 45444 4.33 - 4.90: 74060 Nonbonded interactions: 169811 Sorted by model distance: nonbonded pdb="MG MG C 501 " pdb=" O HOH C 617 " model vdw 2.040 2.170 nonbonded pdb="MG MG D 501 " pdb=" O HOH D 602 " model vdw 2.045 2.170 nonbonded pdb="MG MG D 501 " pdb=" O HOH D 601 " model vdw 2.046 2.170 nonbonded pdb="MG MG C 501 " pdb=" O HOH C 612 " model vdw 2.048 2.170 nonbonded pdb="MG MG D 501 " pdb=" O HOH D 623 " model vdw 2.050 2.170 ... (remaining 169806 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 1 through 91 or resid 93 through 223 or resid 225 through \ 229 or resid 231 through 365 or resid 367 through 383 or resid 385 through 418)) \ selection = (chain 'B' and (resid 1 through 91 or resid 93 through 223 or resid 225 through \ 229 or resid 231 through 365 or resid 367 through 383 or resid 385 through 418)) \ selection = (chain 'C' and (resid 1 through 91 or resid 93 through 223 or resid 225 through \ 229 or resid 231 through 365 or resid 367 through 383 or resid 385 through 418)) \ selection = (chain 'D' and (resid 1 through 91 or resid 93 through 223 or resid 225 through \ 229 or resid 231 through 365 or resid 367 through 383 or resid 385 through 418)) \ selection = (chain 'E' and (resid 1 through 91 or resid 93 through 223 or resid 225 through \ 229 or resid 231 through 365 or resid 367 through 383 or resid 385 through 418)) \ selection = (chain 'F' and (resid 1 through 91 or resid 93 through 223 or resid 225 through \ 229 or resid 231 through 365 or resid 367 through 383 or resid 385 through 418)) \ } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.800 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.870 Check model and map are aligned: 0.150 Set scattering table: 0.160 Process input model: 52.320 Find NCS groups from input model: 1.090 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:12.360 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 72.890 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8214 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 0.102 20238 Z= 0.203 Angle : 0.673 7.854 27277 Z= 0.351 Chirality : 0.044 0.216 3103 Planarity : 0.004 0.077 3534 Dihedral : 13.268 122.674 7861 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 12.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 0.09 % Allowed : 0.42 % Favored : 99.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.17), residues: 2511 helix: 0.78 (0.16), residues: 1132 sheet: 0.36 (0.30), residues: 318 loop : -0.28 (0.18), residues: 1061 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.004 TRP A 381 HIS 0.007 0.001 HIS A 344 PHE 0.040 0.002 PHE A 36 TYR 0.017 0.001 TYR E 110 ARG 0.013 0.001 ARG B 353 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 379 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 378 time to evaluate : 2.386 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 244 GLU cc_start: 0.8133 (tm-30) cc_final: 0.7910 (tm-30) REVERT: A 292 ASN cc_start: 0.8365 (t0) cc_final: 0.8154 (t0) REVERT: A 336 LYS cc_start: 0.8534 (mmmm) cc_final: 0.8076 (mmmt) REVERT: B 33 ASP cc_start: 0.8384 (m-30) cc_final: 0.7968 (m-30) REVERT: B 326 LYS cc_start: 0.8243 (tmtt) cc_final: 0.8038 (tptp) REVERT: B 348 LYS cc_start: 0.9140 (mppt) cc_final: 0.8480 (mppt) REVERT: C 32 GLN cc_start: 0.9109 (mp10) cc_final: 0.8891 (mp10) REVERT: C 333 GLU cc_start: 0.8367 (mm-30) cc_final: 0.8145 (mm-30) REVERT: C 348 LYS cc_start: 0.8787 (mtmm) cc_final: 0.8586 (mtmm) REVERT: C 374 GLN cc_start: 0.8606 (tp-100) cc_final: 0.8312 (tp-100) REVERT: C 378 GLN cc_start: 0.8550 (mt0) cc_final: 0.8257 (mt0) REVERT: C 407 LYS cc_start: 0.8628 (tptt) cc_final: 0.8147 (tppt) REVERT: C 414 GLU cc_start: 0.8742 (mm-30) cc_final: 0.8542 (mp0) REVERT: D 134 GLU cc_start: 0.8484 (mp0) cc_final: 0.8278 (mp0) REVERT: E 30 ARG cc_start: 0.8240 (mtp-110) cc_final: 0.8026 (mtm-85) REVERT: E 326 LYS cc_start: 0.8975 (tptt) cc_final: 0.8453 (mmmt) REVERT: E 329 GLU cc_start: 0.8316 (pm20) cc_final: 0.7764 (pm20) REVERT: E 415 MET cc_start: 0.9000 (ttp) cc_final: 0.8469 (ttm) REVERT: F 129 ASN cc_start: 0.8444 (p0) cc_final: 0.8179 (p0) REVERT: F 193 GLN cc_start: 0.8570 (pm20) cc_final: 0.8204 (pm20) REVERT: F 244 GLU cc_start: 0.8593 (mm-30) cc_final: 0.8276 (mm-30) REVERT: F 405 MET cc_start: 0.8327 (ptt) cc_final: 0.8027 (pp-130) outliers start: 1 outliers final: 1 residues processed: 378 average time/residue: 1.9035 time to fit residues: 785.3087 Evaluate side-chains 295 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 294 time to evaluate : 2.390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 295 HIS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 207 optimal weight: 10.0000 chunk 186 optimal weight: 0.2980 chunk 103 optimal weight: 0.9990 chunk 63 optimal weight: 0.9990 chunk 125 optimal weight: 0.9990 chunk 99 optimal weight: 4.9990 chunk 192 optimal weight: 4.9990 chunk 74 optimal weight: 2.9990 chunk 117 optimal weight: 1.9990 chunk 143 optimal weight: 5.9990 chunk 223 optimal weight: 2.9990 overall best weight: 1.0588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 275 ASN A 378 GLN B 374 GLN C 41 GLN C 193 GLN C 340 ASN D 193 GLN D 378 GLN E 41 GLN ** E 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3846 r_free = 0.3846 target = 0.117922 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3123 r_free = 0.3123 target = 0.078396 restraints weight = 123913.186| |-----------------------------------------------------------------------------| r_work (start): 0.3049 rms_B_bonded: 4.48 r_work: 0.2826 rms_B_bonded: 4.43 restraints_weight: 0.5000 r_work (final): 0.2826 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2827 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2827 r_free = 0.2827 target_work(ls_wunit_k1) = 0.066 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2827 r_free = 0.2827 target_work(ls_wunit_k1) = 0.066 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2827 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8525 moved from start: 0.1391 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 20238 Z= 0.261 Angle : 0.714 8.784 27277 Z= 0.355 Chirality : 0.045 0.189 3103 Planarity : 0.005 0.049 3534 Dihedral : 6.225 117.062 2794 Min Nonbonded Distance : 1.877 Molprobity Statistics. All-atom Clashscore : 10.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 1.39 % Allowed : 10.40 % Favored : 88.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.59 (0.17), residues: 2511 helix: 0.96 (0.16), residues: 1166 sheet: -0.10 (0.25), residues: 429 loop : 0.10 (0.20), residues: 916 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP A 381 HIS 0.007 0.001 HIS A 239 PHE 0.030 0.002 PHE A 36 TYR 0.016 0.002 TYR A 80 ARG 0.009 0.001 ARG C 347 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 340 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 311 time to evaluate : 2.374 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 62 PHE cc_start: 0.8230 (p90) cc_final: 0.7904 (p90) REVERT: A 172 GLN cc_start: 0.8068 (tp40) cc_final: 0.7808 (tp40) REVERT: A 244 GLU cc_start: 0.7876 (tm-30) cc_final: 0.7628 (tm-30) REVERT: A 292 ASN cc_start: 0.8289 (t0) cc_final: 0.7951 (t0) REVERT: A 321 ILE cc_start: 0.7456 (mp) cc_final: 0.7207 (tp) REVERT: A 336 LYS cc_start: 0.8145 (mmmm) cc_final: 0.7269 (mmtt) REVERT: A 378 GLN cc_start: 0.9153 (mm-40) cc_final: 0.8942 (mm110) REVERT: A 415 MET cc_start: 0.7477 (ppp) cc_final: 0.7069 (pp-130) REVERT: B 32 GLN cc_start: 0.8756 (OUTLIER) cc_final: 0.8052 (mm-40) REVERT: B 33 ASP cc_start: 0.8432 (m-30) cc_final: 0.8122 (m-30) REVERT: B 109 ARG cc_start: 0.7373 (tmt170) cc_final: 0.7029 (tmt90) REVERT: B 333 GLU cc_start: 0.8754 (tt0) cc_final: 0.8449 (tp30) REVERT: B 348 LYS cc_start: 0.9068 (mppt) cc_final: 0.8746 (mppt) REVERT: B 401 ASN cc_start: 0.9324 (m-40) cc_final: 0.8930 (m110) REVERT: C 2 ASN cc_start: 0.8267 (t0) cc_final: 0.8045 (t0) REVERT: C 333 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8603 (mm-30) REVERT: C 348 LYS cc_start: 0.9154 (mtmm) cc_final: 0.8945 (mtmm) REVERT: C 374 GLN cc_start: 0.8932 (tp-100) cc_final: 0.8307 (tp-100) REVERT: C 378 GLN cc_start: 0.8872 (mt0) cc_final: 0.8515 (mt0) REVERT: C 392 GLU cc_start: 0.8182 (pm20) cc_final: 0.7652 (pt0) REVERT: C 407 LYS cc_start: 0.8888 (tptt) cc_final: 0.8412 (tppt) REVERT: C 414 GLU cc_start: 0.8820 (mm-30) cc_final: 0.8494 (mm-30) REVERT: D 347 ARG cc_start: 0.8419 (tpp80) cc_final: 0.8200 (ttm-80) REVERT: E 30 ARG cc_start: 0.8732 (mtp-110) cc_final: 0.8506 (mtm-85) REVERT: E 326 LYS cc_start: 0.9125 (tptt) cc_final: 0.8769 (tppt) REVERT: E 329 GLU cc_start: 0.8693 (pm20) cc_final: 0.8373 (pm20) REVERT: E 415 MET cc_start: 0.9080 (ttp) cc_final: 0.8690 (ttm) REVERT: F 105 LYS cc_start: 0.8221 (mmtt) cc_final: 0.7994 (mmtt) REVERT: F 244 GLU cc_start: 0.8593 (mm-30) cc_final: 0.8194 (mm-30) REVERT: F 274 TYR cc_start: 0.7890 (m-10) cc_final: 0.7610 (m-10) REVERT: F 334 GLU cc_start: 0.8920 (tm-30) cc_final: 0.8662 (tm-30) REVERT: F 341 MET cc_start: 0.6933 (pp-130) cc_final: 0.6672 (pmm) REVERT: F 347 ARG cc_start: 0.8146 (tpm-80) cc_final: 0.7869 (tpm-80) REVERT: F 405 MET cc_start: 0.8555 (ptt) cc_final: 0.8257 (pp-130) outliers start: 29 outliers final: 8 residues processed: 321 average time/residue: 1.8936 time to fit residues: 665.6242 Evaluate side-chains 287 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 278 time to evaluate : 2.317 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain A residue 416 MET Chi-restraints excluded: chain B residue 32 GLN Chi-restraints excluded: chain B residue 416 MET Chi-restraints excluded: chain C residue 52 ASP Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain E residue 241 GLN Chi-restraints excluded: chain E residue 341 MET Chi-restraints excluded: chain F residue 333 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 42 optimal weight: 2.9990 chunk 101 optimal weight: 0.6980 chunk 23 optimal weight: 3.9990 chunk 65 optimal weight: 1.9990 chunk 30 optimal weight: 0.9980 chunk 216 optimal weight: 8.9990 chunk 210 optimal weight: 5.9990 chunk 123 optimal weight: 3.9990 chunk 170 optimal weight: 3.9990 chunk 47 optimal weight: 4.9990 chunk 3 optimal weight: 2.9990 overall best weight: 1.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 241 GLN A 275 ASN ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 190 ASN D 193 GLN E 117 ASN ** E 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 42 HIS F 126 ASN F 256 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3806 r_free = 0.3806 target = 0.115723 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3058 r_free = 0.3058 target = 0.075861 restraints weight = 104993.972| |-----------------------------------------------------------------------------| r_work (start): 0.3007 rms_B_bonded: 4.13 r_work: 0.2799 rms_B_bonded: 4.13 restraints_weight: 0.5000 r_work (final): 0.2799 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2787 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2787 r_free = 0.2787 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2787 r_free = 0.2787 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2787 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8555 moved from start: 0.1851 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.073 20238 Z= 0.372 Angle : 0.716 9.256 27277 Z= 0.356 Chirality : 0.046 0.254 3103 Planarity : 0.004 0.053 3534 Dihedral : 6.233 117.270 2792 Min Nonbonded Distance : 1.822 Molprobity Statistics. All-atom Clashscore : 9.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 1.86 % Allowed : 11.89 % Favored : 86.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.17), residues: 2511 helix: 0.98 (0.16), residues: 1164 sheet: -0.27 (0.26), residues: 386 loop : 0.07 (0.20), residues: 961 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP F 381 HIS 0.007 0.001 HIS A 239 PHE 0.025 0.002 PHE A 36 TYR 0.016 0.002 TYR F 332 ARG 0.009 0.001 ARG C 347 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 325 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 286 time to evaluate : 2.237 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 62 PHE cc_start: 0.8239 (p90) cc_final: 0.7873 (p90) REVERT: A 249 LYS cc_start: 0.9024 (tptt) cc_final: 0.8809 (tppt) REVERT: A 269 ARG cc_start: 0.8512 (mmp80) cc_final: 0.8130 (mmp80) REVERT: A 292 ASN cc_start: 0.8253 (t0) cc_final: 0.7861 (t0) REVERT: A 336 LYS cc_start: 0.8311 (mmmm) cc_final: 0.7662 (mmmt) REVERT: A 378 GLN cc_start: 0.9214 (mm-40) cc_final: 0.8938 (mm110) REVERT: A 380 MET cc_start: 0.9599 (mmm) cc_final: 0.9373 (mmm) REVERT: B 32 GLN cc_start: 0.8840 (OUTLIER) cc_final: 0.7906 (mm-40) REVERT: B 33 ASP cc_start: 0.8514 (m-30) cc_final: 0.8253 (m-30) REVERT: B 272 ARG cc_start: 0.9085 (mmm-85) cc_final: 0.8844 (mmm-85) REVERT: B 348 LYS cc_start: 0.9063 (mppt) cc_final: 0.8739 (mppt) REVERT: B 378 GLN cc_start: 0.8637 (mm-40) cc_final: 0.8400 (mm-40) REVERT: B 401 ASN cc_start: 0.9304 (m-40) cc_final: 0.8954 (m110) REVERT: C 327 MET cc_start: 0.8641 (ttp) cc_final: 0.8387 (ttm) REVERT: C 374 GLN cc_start: 0.8868 (tp-100) cc_final: 0.8430 (tp-100) REVERT: C 378 GLN cc_start: 0.8831 (mt0) cc_final: 0.8529 (mt0) REVERT: C 407 LYS cc_start: 0.8949 (tptt) cc_final: 0.8476 (tppt) REVERT: C 414 GLU cc_start: 0.8763 (mm-30) cc_final: 0.8444 (mm-30) REVERT: D 347 ARG cc_start: 0.8502 (tpp80) cc_final: 0.8281 (ttm-80) REVERT: E 265 ASP cc_start: 0.8952 (t0) cc_final: 0.8549 (t70) REVERT: E 326 LYS cc_start: 0.9151 (tptt) cc_final: 0.8621 (mmmt) REVERT: E 329 GLU cc_start: 0.8686 (pm20) cc_final: 0.8076 (pm20) REVERT: E 415 MET cc_start: 0.9097 (ttp) cc_final: 0.8682 (ttm) REVERT: F 105 LYS cc_start: 0.8252 (mmtt) cc_final: 0.7850 (mmtt) REVERT: F 129 ASN cc_start: 0.8613 (p0) cc_final: 0.8353 (p0) REVERT: F 193 GLN cc_start: 0.8385 (OUTLIER) cc_final: 0.7654 (pp30) REVERT: F 244 GLU cc_start: 0.8558 (mm-30) cc_final: 0.8181 (mm-30) REVERT: F 334 GLU cc_start: 0.8898 (tm-30) cc_final: 0.8478 (tm-30) REVERT: F 335 PHE cc_start: 0.8670 (OUTLIER) cc_final: 0.8241 (m-80) REVERT: F 405 MET cc_start: 0.8486 (ptt) cc_final: 0.8244 (pp-130) REVERT: F 416 MET cc_start: 0.2584 (OUTLIER) cc_final: 0.2228 (pmt) outliers start: 39 outliers final: 12 residues processed: 303 average time/residue: 1.8758 time to fit residues: 621.3220 Evaluate side-chains 271 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 255 time to evaluate : 2.263 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 189 GLN Chi-restraints excluded: chain A residue 199 HIS Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain B residue 32 GLN Chi-restraints excluded: chain B residue 220 GLN Chi-restraints excluded: chain B residue 396 MET Chi-restraints excluded: chain C residue 52 ASP Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain D residue 193 GLN Chi-restraints excluded: chain E residue 241 GLN Chi-restraints excluded: chain E residue 392 GLU Chi-restraints excluded: chain F residue 193 GLN Chi-restraints excluded: chain F residue 210 ASP Chi-restraints excluded: chain F residue 241 GLN Chi-restraints excluded: chain F residue 335 PHE Chi-restraints excluded: chain F residue 416 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 180 optimal weight: 0.9980 chunk 186 optimal weight: 2.9990 chunk 35 optimal weight: 7.9990 chunk 102 optimal weight: 2.9990 chunk 79 optimal weight: 2.9990 chunk 234 optimal weight: 0.9990 chunk 11 optimal weight: 8.9990 chunk 39 optimal weight: 5.9990 chunk 239 optimal weight: 9.9990 chunk 202 optimal weight: 0.8980 chunk 116 optimal weight: 1.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 GLN ** A 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 140 HIS D 42 HIS D 193 GLN D 220 GLN D 378 GLN E 85 GLN E 388 HIS F 126 ASN ** F 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3801 r_free = 0.3801 target = 0.115394 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.3063 r_free = 0.3063 target = 0.076011 restraints weight = 102488.762| |-----------------------------------------------------------------------------| r_work (start): 0.2997 rms_B_bonded: 4.05 r_work: 0.2786 rms_B_bonded: 4.12 restraints_weight: 0.5000 r_work (final): 0.2786 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2797 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2797 r_free = 0.2797 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2797 r_free = 0.2797 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2797 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8552 moved from start: 0.2136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 20238 Z= 0.314 Angle : 0.693 9.302 27277 Z= 0.343 Chirality : 0.044 0.169 3103 Planarity : 0.004 0.046 3534 Dihedral : 6.155 117.362 2792 Min Nonbonded Distance : 1.829 Molprobity Statistics. All-atom Clashscore : 10.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 2.14 % Allowed : 13.28 % Favored : 84.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.54 (0.17), residues: 2511 helix: 1.02 (0.16), residues: 1163 sheet: -0.42 (0.26), residues: 392 loop : 0.07 (0.20), residues: 956 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP F 381 HIS 0.006 0.001 HIS A 239 PHE 0.023 0.001 PHE A 412 TYR 0.025 0.002 TYR F 110 ARG 0.013 0.001 ARG B 109 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 320 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 275 time to evaluate : 2.486 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 85 GLN cc_start: 0.7614 (OUTLIER) cc_final: 0.7395 (pm20) REVERT: A 186 MET cc_start: 0.8036 (pmm) cc_final: 0.7780 (pmm) REVERT: A 244 GLU cc_start: 0.7839 (tm-30) cc_final: 0.7600 (tm-30) REVERT: A 249 LYS cc_start: 0.9056 (tptt) cc_final: 0.8835 (tppt) REVERT: A 269 ARG cc_start: 0.8556 (mmp80) cc_final: 0.8179 (mmp80) REVERT: A 292 ASN cc_start: 0.8258 (t0) cc_final: 0.7832 (t0) REVERT: A 334 GLU cc_start: 0.8198 (tp30) cc_final: 0.7870 (tm-30) REVERT: A 336 LYS cc_start: 0.8308 (mmmm) cc_final: 0.7739 (mmmt) REVERT: A 342 GLU cc_start: 0.7439 (tm-30) cc_final: 0.7064 (tm-30) REVERT: A 378 GLN cc_start: 0.9216 (mm-40) cc_final: 0.8920 (mm110) REVERT: A 380 MET cc_start: 0.9620 (mmm) cc_final: 0.9377 (mmm) REVERT: B 33 ASP cc_start: 0.8358 (m-30) cc_final: 0.8049 (m-30) REVERT: B 348 LYS cc_start: 0.9065 (mppt) cc_final: 0.8787 (mppt) REVERT: B 374 GLN cc_start: 0.9008 (tp40) cc_final: 0.8787 (tp-100) REVERT: B 378 GLN cc_start: 0.8655 (mm-40) cc_final: 0.8318 (mm-40) REVERT: B 401 ASN cc_start: 0.9305 (m-40) cc_final: 0.8944 (m110) REVERT: C 269 ARG cc_start: 0.9039 (OUTLIER) cc_final: 0.8736 (mmt90) REVERT: C 327 MET cc_start: 0.8630 (ttp) cc_final: 0.8395 (tpp) REVERT: C 333 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8500 (mm-30) REVERT: C 334 GLU cc_start: 0.8651 (mp0) cc_final: 0.8019 (mp0) REVERT: C 374 GLN cc_start: 0.8880 (tp-100) cc_final: 0.8408 (tp-100) REVERT: C 378 GLN cc_start: 0.8843 (mt0) cc_final: 0.8514 (mt0) REVERT: C 392 GLU cc_start: 0.8087 (pm20) cc_final: 0.7529 (pt0) REVERT: C 407 LYS cc_start: 0.8967 (tptt) cc_final: 0.8514 (tppt) REVERT: C 414 GLU cc_start: 0.8738 (mm-30) cc_final: 0.8445 (mm-30) REVERT: D 193 GLN cc_start: 0.8953 (OUTLIER) cc_final: 0.8717 (mp10) REVERT: D 347 ARG cc_start: 0.8500 (tpp80) cc_final: 0.8269 (ttm-80) REVERT: E 265 ASP cc_start: 0.8909 (t0) cc_final: 0.8557 (t70) REVERT: E 326 LYS cc_start: 0.9143 (tptt) cc_final: 0.8868 (mmmt) REVERT: E 415 MET cc_start: 0.9107 (ttp) cc_final: 0.8805 (ttm) REVERT: F 129 ASN cc_start: 0.8588 (p0) cc_final: 0.8322 (p0) REVERT: F 147 MET cc_start: 0.3292 (OUTLIER) cc_final: 0.2775 (ptp) REVERT: F 193 GLN cc_start: 0.8403 (pt0) cc_final: 0.7661 (pp30) REVERT: F 244 GLU cc_start: 0.8544 (mm-30) cc_final: 0.8224 (mm-30) REVERT: F 334 GLU cc_start: 0.8886 (tm-30) cc_final: 0.8447 (tm-30) REVERT: F 335 PHE cc_start: 0.8642 (OUTLIER) cc_final: 0.8183 (m-80) REVERT: F 341 MET cc_start: 0.7387 (ppp) cc_final: 0.7146 (pmm) REVERT: F 405 MET cc_start: 0.8499 (ptt) cc_final: 0.8262 (pp-130) outliers start: 45 outliers final: 14 residues processed: 293 average time/residue: 1.8961 time to fit residues: 608.2873 Evaluate side-chains 275 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 256 time to evaluate : 2.379 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 GLN Chi-restraints excluded: chain A residue 199 HIS Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain B residue 220 GLN Chi-restraints excluded: chain B residue 327 MET Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 396 MET Chi-restraints excluded: chain C residue 52 ASP Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 134 GLU Chi-restraints excluded: chain D residue 193 GLN Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain E residue 233 ASP Chi-restraints excluded: chain E residue 241 GLN Chi-restraints excluded: chain E residue 329 GLU Chi-restraints excluded: chain F residue 147 MET Chi-restraints excluded: chain F residue 333 GLU Chi-restraints excluded: chain F residue 335 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 78 optimal weight: 2.9990 chunk 209 optimal weight: 0.3980 chunk 217 optimal weight: 3.9990 chunk 148 optimal weight: 1.9990 chunk 144 optimal weight: 0.5980 chunk 143 optimal weight: 0.5980 chunk 223 optimal weight: 7.9990 chunk 68 optimal weight: 0.9980 chunk 157 optimal weight: 1.9990 chunk 135 optimal weight: 0.7980 chunk 210 optimal weight: 5.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 172 GLN C 126 ASN D 193 GLN D 220 GLN E 41 GLN E 374 GLN ** E 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 401 ASN ** F 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3821 r_free = 0.3821 target = 0.116588 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3096 r_free = 0.3096 target = 0.077497 restraints weight = 84148.787| |-----------------------------------------------------------------------------| r_work (start): 0.3036 rms_B_bonded: 3.73 r_work: 0.2843 rms_B_bonded: 3.84 restraints_weight: 0.5000 r_work (final): 0.2843 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2853 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2853 r_free = 0.2853 target_work(ls_wunit_k1) = 0.067 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2853 r_free = 0.2853 target_work(ls_wunit_k1) = 0.067 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2853 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8503 moved from start: 0.2219 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 20238 Z= 0.205 Angle : 0.673 9.910 27277 Z= 0.334 Chirality : 0.043 0.151 3103 Planarity : 0.004 0.042 3534 Dihedral : 6.007 117.033 2792 Min Nonbonded Distance : 1.898 Molprobity Statistics. All-atom Clashscore : 9.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 1.72 % Allowed : 14.44 % Favored : 83.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.17), residues: 2511 helix: 1.14 (0.16), residues: 1164 sheet: -0.36 (0.26), residues: 390 loop : 0.10 (0.20), residues: 957 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP D 381 HIS 0.006 0.001 HIS A 239 PHE 0.023 0.001 PHE A 412 TYR 0.010 0.001 TYR F 72 ARG 0.009 0.001 ARG C 347 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 316 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 280 time to evaluate : 2.581 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 244 GLU cc_start: 0.7848 (tm-30) cc_final: 0.7619 (tm-30) REVERT: A 249 LYS cc_start: 0.9028 (tptt) cc_final: 0.8802 (tppt) REVERT: A 269 ARG cc_start: 0.8554 (mmp80) cc_final: 0.8164 (mmp80) REVERT: A 272 ARG cc_start: 0.8649 (mmm-85) cc_final: 0.8435 (tpp80) REVERT: A 292 ASN cc_start: 0.8283 (t0) cc_final: 0.7815 (t0) REVERT: A 334 GLU cc_start: 0.8241 (tp30) cc_final: 0.8030 (tp30) REVERT: A 336 LYS cc_start: 0.8336 (mmmm) cc_final: 0.7732 (mmmt) REVERT: A 378 GLN cc_start: 0.9219 (mm-40) cc_final: 0.8909 (mm110) REVERT: A 380 MET cc_start: 0.9638 (mmm) cc_final: 0.9398 (mmm) REVERT: B 33 ASP cc_start: 0.8371 (m-30) cc_final: 0.8067 (m-30) REVERT: B 348 LYS cc_start: 0.9086 (mppt) cc_final: 0.8613 (mppt) REVERT: B 374 GLN cc_start: 0.8988 (tp40) cc_final: 0.8762 (tp40) REVERT: B 378 GLN cc_start: 0.8678 (mm-40) cc_final: 0.8293 (mm-40) REVERT: B 401 ASN cc_start: 0.9281 (m-40) cc_final: 0.8907 (m110) REVERT: C 269 ARG cc_start: 0.8983 (OUTLIER) cc_final: 0.8722 (mmt90) REVERT: C 327 MET cc_start: 0.8589 (ttp) cc_final: 0.8348 (tpp) REVERT: C 333 GLU cc_start: 0.8774 (mm-30) cc_final: 0.8429 (mm-30) REVERT: C 334 GLU cc_start: 0.8597 (mp0) cc_final: 0.7929 (mp0) REVERT: C 374 GLN cc_start: 0.8773 (tp-100) cc_final: 0.8356 (tp-100) REVERT: C 378 GLN cc_start: 0.8809 (mt0) cc_final: 0.8532 (mt0) REVERT: C 407 LYS cc_start: 0.8965 (tptt) cc_final: 0.8512 (tppt) REVERT: C 414 GLU cc_start: 0.8734 (mm-30) cc_final: 0.8438 (mm-30) REVERT: D 244 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8733 (mm-30) REVERT: D 347 ARG cc_start: 0.8453 (tpp80) cc_final: 0.8223 (ttm-80) REVERT: E 265 ASP cc_start: 0.8817 (t0) cc_final: 0.8470 (t70) REVERT: E 326 LYS cc_start: 0.9141 (tptt) cc_final: 0.8879 (mmmt) REVERT: F 129 ASN cc_start: 0.8593 (p0) cc_final: 0.8344 (p0) REVERT: F 193 GLN cc_start: 0.8296 (pt0) cc_final: 0.7637 (pp30) REVERT: F 205 MET cc_start: 0.8258 (mtm) cc_final: 0.7933 (ttp) REVERT: F 244 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8256 (mm-30) REVERT: F 334 GLU cc_start: 0.8905 (tm-30) cc_final: 0.8494 (tm-30) REVERT: F 335 PHE cc_start: 0.8624 (OUTLIER) cc_final: 0.8199 (m-80) REVERT: F 396 MET cc_start: 0.3522 (ttt) cc_final: 0.3156 (tpp) REVERT: F 405 MET cc_start: 0.8519 (ptt) cc_final: 0.8286 (pp-130) REVERT: F 416 MET cc_start: 0.2258 (OUTLIER) cc_final: 0.1693 (pp-130) outliers start: 36 outliers final: 13 residues processed: 300 average time/residue: 1.8269 time to fit residues: 600.5345 Evaluate side-chains 280 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 264 time to evaluate : 2.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 199 HIS Chi-restraints excluded: chain A residue 232 PHE Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain B residue 220 GLN Chi-restraints excluded: chain B residue 327 MET Chi-restraints excluded: chain B residue 396 MET Chi-restraints excluded: chain C residue 52 ASP Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 134 GLU Chi-restraints excluded: chain D residue 193 GLN Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain E residue 329 GLU Chi-restraints excluded: chain F residue 333 GLU Chi-restraints excluded: chain F residue 335 PHE Chi-restraints excluded: chain F residue 416 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 229 optimal weight: 0.9990 chunk 82 optimal weight: 4.9990 chunk 13 optimal weight: 2.9990 chunk 3 optimal weight: 5.9990 chunk 53 optimal weight: 0.8980 chunk 32 optimal weight: 20.0000 chunk 221 optimal weight: 7.9990 chunk 113 optimal weight: 3.9990 chunk 103 optimal weight: 3.9990 chunk 238 optimal weight: 3.9990 chunk 18 optimal weight: 9.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 193 GLN D 220 GLN D 378 GLN E 41 GLN E 388 HIS F 256 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3779 r_free = 0.3779 target = 0.114176 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3021 r_free = 0.3021 target = 0.074264 restraints weight = 97481.638| |-----------------------------------------------------------------------------| r_work (start): 0.2972 rms_B_bonded: 3.97 r_work: 0.2774 rms_B_bonded: 3.97 restraints_weight: 0.5000 r_work (final): 0.2774 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2755 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2755 r_free = 0.2755 target_work(ls_wunit_k1) = 0.064 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2755 r_free = 0.2755 target_work(ls_wunit_k1) = 0.064 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2755 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8579 moved from start: 0.2502 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.070 20238 Z= 0.456 Angle : 0.744 10.177 27277 Z= 0.369 Chirality : 0.046 0.197 3103 Planarity : 0.005 0.060 3534 Dihedral : 6.169 117.849 2792 Min Nonbonded Distance : 1.786 Molprobity Statistics. All-atom Clashscore : 10.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.16 % Favored : 97.84 % Rotamer: Outliers : 2.00 % Allowed : 15.51 % Favored : 82.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.17), residues: 2511 helix: 0.97 (0.16), residues: 1164 sheet: -0.44 (0.26), residues: 377 loop : 0.03 (0.20), residues: 970 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP F 381 HIS 0.006 0.001 HIS C 239 PHE 0.021 0.002 PHE E 89 TYR 0.024 0.002 TYR A 80 ARG 0.010 0.001 ARG C 362 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 322 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 280 time to evaluate : 2.267 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 33 ASP cc_start: 0.8556 (m-30) cc_final: 0.8089 (p0) REVERT: A 249 LYS cc_start: 0.9039 (tptt) cc_final: 0.8821 (tppt) REVERT: A 269 ARG cc_start: 0.8560 (mmp80) cc_final: 0.8176 (mmp80) REVERT: A 272 ARG cc_start: 0.8667 (mmm-85) cc_final: 0.8450 (tpp80) REVERT: A 292 ASN cc_start: 0.8277 (t0) cc_final: 0.7793 (t0) REVERT: A 334 GLU cc_start: 0.8268 (tp30) cc_final: 0.8064 (tp30) REVERT: A 336 LYS cc_start: 0.8328 (mmmm) cc_final: 0.7730 (mmmt) REVERT: A 378 GLN cc_start: 0.9219 (mm-40) cc_final: 0.8894 (mm110) REVERT: A 380 MET cc_start: 0.9650 (mmm) cc_final: 0.9410 (mmm) REVERT: B 33 ASP cc_start: 0.8404 (m-30) cc_final: 0.8077 (m-30) REVERT: B 348 LYS cc_start: 0.9039 (mppt) cc_final: 0.8766 (mppt) REVERT: B 359 ASP cc_start: 0.9043 (OUTLIER) cc_final: 0.8201 (t0) REVERT: B 378 GLN cc_start: 0.8760 (mm-40) cc_final: 0.8436 (mm-40) REVERT: C 269 ARG cc_start: 0.8987 (OUTLIER) cc_final: 0.8685 (mmt90) REVERT: C 333 GLU cc_start: 0.8791 (mm-30) cc_final: 0.8509 (mm-30) REVERT: C 334 GLU cc_start: 0.8674 (mp0) cc_final: 0.8020 (mp0) REVERT: C 374 GLN cc_start: 0.8943 (tp-100) cc_final: 0.8501 (tp-100) REVERT: C 378 GLN cc_start: 0.8864 (mt0) cc_final: 0.8543 (mt0) REVERT: C 392 GLU cc_start: 0.8162 (pm20) cc_final: 0.7585 (pt0) REVERT: C 397 GLU cc_start: 0.9061 (mt-10) cc_final: 0.8842 (mt-10) REVERT: C 407 LYS cc_start: 0.9054 (tptt) cc_final: 0.8582 (tppt) REVERT: C 414 GLU cc_start: 0.8779 (mm-30) cc_final: 0.8508 (mm-30) REVERT: D 347 ARG cc_start: 0.8510 (tpp80) cc_final: 0.8270 (ttm-80) REVERT: E 241 GLN cc_start: 0.9264 (OUTLIER) cc_final: 0.9047 (pp30) REVERT: E 265 ASP cc_start: 0.8901 (t0) cc_final: 0.8589 (t70) REVERT: E 326 LYS cc_start: 0.9177 (tptt) cc_final: 0.8910 (mmmt) REVERT: F 129 ASN cc_start: 0.8646 (p0) cc_final: 0.8411 (p0) REVERT: F 193 GLN cc_start: 0.8274 (pt0) cc_final: 0.7634 (pp30) REVERT: F 244 GLU cc_start: 0.8643 (mm-30) cc_final: 0.8237 (mm-30) REVERT: F 252 ARG cc_start: 0.7168 (OUTLIER) cc_final: 0.6839 (mmp-170) REVERT: F 334 GLU cc_start: 0.8916 (tm-30) cc_final: 0.8474 (tm-30) REVERT: F 335 PHE cc_start: 0.8641 (OUTLIER) cc_final: 0.8176 (m-80) REVERT: F 405 MET cc_start: 0.8548 (ptt) cc_final: 0.8287 (pp-130) REVERT: F 416 MET cc_start: 0.2155 (OUTLIER) cc_final: 0.1607 (pp-130) outliers start: 42 outliers final: 18 residues processed: 303 average time/residue: 1.8665 time to fit residues: 619.5195 Evaluate side-chains 285 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 261 time to evaluate : 2.365 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 199 HIS Chi-restraints excluded: chain A residue 232 PHE Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain B residue 220 GLN Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 359 ASP Chi-restraints excluded: chain B residue 396 MET Chi-restraints excluded: chain C residue 52 ASP Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 134 GLU Chi-restraints excluded: chain D residue 193 GLN Chi-restraints excluded: chain D residue 336 LYS Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain E residue 233 ASP Chi-restraints excluded: chain E residue 241 GLN Chi-restraints excluded: chain E residue 329 GLU Chi-restraints excluded: chain E residue 392 GLU Chi-restraints excluded: chain F residue 210 ASP Chi-restraints excluded: chain F residue 241 GLN Chi-restraints excluded: chain F residue 252 ARG Chi-restraints excluded: chain F residue 333 GLU Chi-restraints excluded: chain F residue 335 PHE Chi-restraints excluded: chain F residue 416 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 15 optimal weight: 7.9990 chunk 229 optimal weight: 0.9980 chunk 216 optimal weight: 6.9990 chunk 204 optimal weight: 0.9980 chunk 68 optimal weight: 0.0770 chunk 25 optimal weight: 3.9990 chunk 105 optimal weight: 0.9990 chunk 214 optimal weight: 1.9990 chunk 164 optimal weight: 3.9990 chunk 22 optimal weight: 5.9990 chunk 175 optimal weight: 0.9990 overall best weight: 0.8142 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 292 ASN B 374 GLN B 378 GLN C 172 GLN D 140 HIS D 193 GLN D 220 GLN D 378 GLN E 41 GLN E 374 GLN E 388 HIS E 401 ASN ** F 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3807 r_free = 0.3807 target = 0.115781 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3070 r_free = 0.3070 target = 0.076020 restraints weight = 112363.664| |-----------------------------------------------------------------------------| r_work (start): 0.3001 rms_B_bonded: 4.27 r_work: 0.2789 rms_B_bonded: 4.23 restraints_weight: 0.5000 r_work (final): 0.2789 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2801 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2801 r_free = 0.2801 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2801 r_free = 0.2801 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2801 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8551 moved from start: 0.2533 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 20238 Z= 0.226 Angle : 0.704 10.875 27277 Z= 0.347 Chirality : 0.043 0.185 3103 Planarity : 0.004 0.044 3534 Dihedral : 6.000 117.487 2792 Min Nonbonded Distance : 1.878 Molprobity Statistics. All-atom Clashscore : 9.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 1.86 % Allowed : 16.12 % Favored : 82.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.63 (0.17), residues: 2511 helix: 1.16 (0.16), residues: 1159 sheet: -0.47 (0.26), residues: 381 loop : 0.06 (0.20), residues: 971 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP D 381 HIS 0.006 0.001 HIS A 239 PHE 0.017 0.001 PHE A 412 TYR 0.011 0.001 TYR B 197 ARG 0.010 0.001 ARG C 347 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 311 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 272 time to evaluate : 2.276 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.6958 (tmt) cc_final: 0.6701 (tmt) REVERT: A 33 ASP cc_start: 0.8527 (m-30) cc_final: 0.8066 (p0) REVERT: A 244 GLU cc_start: 0.7845 (tm-30) cc_final: 0.7591 (tm-30) REVERT: A 249 LYS cc_start: 0.9047 (tptt) cc_final: 0.8761 (tppt) REVERT: A 269 ARG cc_start: 0.8576 (mmp80) cc_final: 0.8203 (mmp80) REVERT: A 292 ASN cc_start: 0.8243 (t0) cc_final: 0.7751 (t0) REVERT: A 334 GLU cc_start: 0.8309 (tp30) cc_final: 0.8094 (tp30) REVERT: A 378 GLN cc_start: 0.9244 (mm-40) cc_final: 0.9009 (mm-40) REVERT: A 380 MET cc_start: 0.9661 (mmm) cc_final: 0.9424 (mmm) REVERT: B 33 ASP cc_start: 0.8461 (m-30) cc_final: 0.8136 (m-30) REVERT: B 348 LYS cc_start: 0.9084 (mppt) cc_final: 0.8773 (mppt) REVERT: B 378 GLN cc_start: 0.8792 (mm110) cc_final: 0.8443 (mm-40) REVERT: B 401 ASN cc_start: 0.9292 (m-40) cc_final: 0.8905 (m110) REVERT: C 24 GLU cc_start: 0.8534 (pp20) cc_final: 0.7829 (pp20) REVERT: C 25 ASN cc_start: 0.8893 (m-40) cc_final: 0.8357 (m-40) REVERT: C 269 ARG cc_start: 0.8962 (OUTLIER) cc_final: 0.8733 (mmt90) REVERT: C 333 GLU cc_start: 0.8827 (mm-30) cc_final: 0.8613 (mm-30) REVERT: C 334 GLU cc_start: 0.8677 (mp0) cc_final: 0.7993 (mp0) REVERT: C 347 ARG cc_start: 0.8567 (ttm-80) cc_final: 0.8191 (ttm-80) REVERT: C 374 GLN cc_start: 0.8835 (tp-100) cc_final: 0.8428 (tp-100) REVERT: C 378 GLN cc_start: 0.8868 (mt0) cc_final: 0.8580 (mt0) REVERT: C 397 GLU cc_start: 0.9085 (mt-10) cc_final: 0.8850 (mt-10) REVERT: C 407 LYS cc_start: 0.9061 (tptt) cc_final: 0.8575 (tppt) REVERT: C 414 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8517 (mm-30) REVERT: D 244 GLU cc_start: 0.8948 (mm-30) cc_final: 0.8739 (mm-30) REVERT: D 347 ARG cc_start: 0.8508 (tpp80) cc_final: 0.8264 (ttm-80) REVERT: E 265 ASP cc_start: 0.8875 (t0) cc_final: 0.8550 (t70) REVERT: E 329 GLU cc_start: 0.8683 (OUTLIER) cc_final: 0.8097 (pm20) REVERT: E 415 MET cc_start: 0.9174 (ttp) cc_final: 0.8773 (ttm) REVERT: F 129 ASN cc_start: 0.8640 (p0) cc_final: 0.8409 (p0) REVERT: F 193 GLN cc_start: 0.8193 (pt0) cc_final: 0.7627 (pp30) REVERT: F 205 MET cc_start: 0.8241 (mtm) cc_final: 0.7993 (ttp) REVERT: F 244 GLU cc_start: 0.8650 (mm-30) cc_final: 0.8224 (mm-30) REVERT: F 333 GLU cc_start: 0.8949 (OUTLIER) cc_final: 0.8684 (pm20) REVERT: F 334 GLU cc_start: 0.8924 (tm-30) cc_final: 0.8569 (tm-30) REVERT: F 335 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8232 (m-80) REVERT: F 347 ARG cc_start: 0.8263 (tpm-80) cc_final: 0.8041 (tpm-80) REVERT: F 405 MET cc_start: 0.8562 (ptt) cc_final: 0.8299 (pp-130) REVERT: F 416 MET cc_start: 0.2133 (OUTLIER) cc_final: 0.1631 (pp-130) outliers start: 39 outliers final: 16 residues processed: 294 average time/residue: 1.8461 time to fit residues: 594.2959 Evaluate side-chains 284 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 263 time to evaluate : 2.307 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 199 HIS Chi-restraints excluded: chain A residue 232 PHE Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain B residue 220 GLN Chi-restraints excluded: chain B residue 292 ASN Chi-restraints excluded: chain B residue 327 MET Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 396 MET Chi-restraints excluded: chain C residue 52 ASP Chi-restraints excluded: chain C residue 59 GLN Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 134 GLU Chi-restraints excluded: chain D residue 193 GLN Chi-restraints excluded: chain D residue 336 LYS Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 392 GLU Chi-restraints excluded: chain E residue 329 GLU Chi-restraints excluded: chain F residue 333 GLU Chi-restraints excluded: chain F residue 335 PHE Chi-restraints excluded: chain F residue 416 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 243 optimal weight: 0.7980 chunk 98 optimal weight: 0.6980 chunk 124 optimal weight: 0.9990 chunk 13 optimal weight: 5.9990 chunk 234 optimal weight: 0.9980 chunk 180 optimal weight: 0.9990 chunk 7 optimal weight: 3.9990 chunk 9 optimal weight: 10.0000 chunk 65 optimal weight: 0.6980 chunk 241 optimal weight: 10.0000 chunk 228 optimal weight: 4.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 41 GLN B 292 ASN D 193 GLN D 220 GLN ** E 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 32 GLN ** F 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3809 r_free = 0.3809 target = 0.115870 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3075 r_free = 0.3075 target = 0.076312 restraints weight = 99888.725| |-----------------------------------------------------------------------------| r_work (start): 0.3013 rms_B_bonded: 4.06 r_work: 0.2807 rms_B_bonded: 4.11 restraints_weight: 0.5000 r_work (final): 0.2807 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2817 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2817 r_free = 0.2817 target_work(ls_wunit_k1) = 0.066 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2817 r_free = 0.2817 target_work(ls_wunit_k1) = 0.066 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2817 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8539 moved from start: 0.2604 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 20238 Z= 0.231 Angle : 0.718 13.039 27277 Z= 0.353 Chirality : 0.044 0.166 3103 Planarity : 0.004 0.044 3534 Dihedral : 5.943 117.221 2792 Min Nonbonded Distance : 1.883 Molprobity Statistics. All-atom Clashscore : 10.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 1.58 % Allowed : 16.63 % Favored : 81.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.17), residues: 2511 helix: 1.13 (0.16), residues: 1167 sheet: -0.40 (0.26), residues: 379 loop : 0.10 (0.20), residues: 965 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 381 HIS 0.006 0.001 HIS A 239 PHE 0.020 0.001 PHE E 62 TYR 0.025 0.001 TYR A 80 ARG 0.010 0.001 ARG B 109 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 301 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 268 time to evaluate : 2.269 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7105 (tmt) cc_final: 0.6845 (tmt) REVERT: A 33 ASP cc_start: 0.8484 (m-30) cc_final: 0.8061 (p0) REVERT: A 244 GLU cc_start: 0.7810 (tm-30) cc_final: 0.7591 (tm-30) REVERT: A 249 LYS cc_start: 0.9036 (tptt) cc_final: 0.8725 (tppt) REVERT: A 269 ARG cc_start: 0.8568 (mmp80) cc_final: 0.8174 (mmp80) REVERT: A 272 ARG cc_start: 0.8556 (mmm-85) cc_final: 0.8311 (tpp80) REVERT: A 292 ASN cc_start: 0.8265 (t0) cc_final: 0.7773 (t0) REVERT: A 334 GLU cc_start: 0.8316 (tp30) cc_final: 0.8086 (tp30) REVERT: A 378 GLN cc_start: 0.9231 (mm-40) cc_final: 0.8988 (mm-40) REVERT: A 380 MET cc_start: 0.9661 (mmm) cc_final: 0.9423 (mmm) REVERT: B 33 ASP cc_start: 0.8371 (m-30) cc_final: 0.8036 (m-30) REVERT: B 220 GLN cc_start: 0.8823 (OUTLIER) cc_final: 0.7630 (mp10) REVERT: B 348 LYS cc_start: 0.9089 (mppt) cc_final: 0.8783 (mppt) REVERT: B 374 GLN cc_start: 0.8925 (tp40) cc_final: 0.8562 (tp-100) REVERT: B 378 GLN cc_start: 0.8794 (mm110) cc_final: 0.8370 (mm-40) REVERT: B 401 ASN cc_start: 0.9331 (m-40) cc_final: 0.8979 (m110) REVERT: C 269 ARG cc_start: 0.8931 (OUTLIER) cc_final: 0.8696 (mmt90) REVERT: C 333 GLU cc_start: 0.8803 (mm-30) cc_final: 0.8593 (mm-30) REVERT: C 334 GLU cc_start: 0.8654 (mp0) cc_final: 0.7987 (mp0) REVERT: C 374 GLN cc_start: 0.8816 (tp-100) cc_final: 0.8404 (tp-100) REVERT: C 378 GLN cc_start: 0.8859 (mt0) cc_final: 0.8574 (mt0) REVERT: C 397 GLU cc_start: 0.9066 (mt-10) cc_final: 0.8817 (mt-10) REVERT: C 407 LYS cc_start: 0.9062 (tptt) cc_final: 0.8577 (tppt) REVERT: C 414 GLU cc_start: 0.8833 (mm-30) cc_final: 0.8514 (mm-30) REVERT: D 244 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8704 (mm-30) REVERT: D 347 ARG cc_start: 0.8494 (tpp80) cc_final: 0.8250 (ttm-80) REVERT: E 265 ASP cc_start: 0.8867 (t0) cc_final: 0.8555 (t70) REVERT: F 129 ASN cc_start: 0.8645 (p0) cc_final: 0.8419 (p0) REVERT: F 193 GLN cc_start: 0.8107 (pt0) cc_final: 0.7634 (pp30) REVERT: F 205 MET cc_start: 0.8228 (mtm) cc_final: 0.7985 (ttp) REVERT: F 244 GLU cc_start: 0.8619 (mm-30) cc_final: 0.8215 (mm-30) REVERT: F 272 ARG cc_start: 0.9247 (OUTLIER) cc_final: 0.8475 (mtt180) REVERT: F 333 GLU cc_start: 0.8949 (OUTLIER) cc_final: 0.8686 (pm20) REVERT: F 334 GLU cc_start: 0.8922 (tm-30) cc_final: 0.8572 (tm-30) REVERT: F 335 PHE cc_start: 0.8618 (OUTLIER) cc_final: 0.8236 (m-80) REVERT: F 405 MET cc_start: 0.8555 (ptt) cc_final: 0.8291 (pp-130) REVERT: F 416 MET cc_start: 0.2144 (OUTLIER) cc_final: 0.1660 (pp-130) outliers start: 33 outliers final: 16 residues processed: 284 average time/residue: 1.8948 time to fit residues: 589.0468 Evaluate side-chains 277 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 255 time to evaluate : 2.192 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 199 HIS Chi-restraints excluded: chain A residue 232 PHE Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain B residue 220 GLN Chi-restraints excluded: chain B residue 292 ASN Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 396 MET Chi-restraints excluded: chain C residue 52 ASP Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 134 GLU Chi-restraints excluded: chain D residue 193 GLN Chi-restraints excluded: chain D residue 336 LYS Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 392 GLU Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 392 GLU Chi-restraints excluded: chain F residue 176 ILE Chi-restraints excluded: chain F residue 272 ARG Chi-restraints excluded: chain F residue 333 GLU Chi-restraints excluded: chain F residue 335 PHE Chi-restraints excluded: chain F residue 416 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 204 optimal weight: 2.9990 chunk 24 optimal weight: 3.9990 chunk 213 optimal weight: 5.9990 chunk 58 optimal weight: 0.9980 chunk 220 optimal weight: 0.4980 chunk 215 optimal weight: 10.0000 chunk 159 optimal weight: 3.9990 chunk 225 optimal weight: 2.9990 chunk 53 optimal weight: 0.3980 chunk 89 optimal weight: 0.8980 chunk 33 optimal weight: 0.9980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 292 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 193 GLN D 220 GLN D 378 GLN E 41 GLN E 374 GLN ** E 388 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 401 ASN F 32 GLN ** F 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3812 r_free = 0.3812 target = 0.115889 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3075 r_free = 0.3075 target = 0.076079 restraints weight = 127890.761| |-----------------------------------------------------------------------------| r_work (start): 0.3010 rms_B_bonded: 4.53 r_work: 0.2794 rms_B_bonded: 4.42 restraints_weight: 0.5000 r_work (final): 0.2794 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2792 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2792 r_free = 0.2792 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2792 r_free = 0.2792 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2792 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8556 moved from start: 0.2646 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 20238 Z= 0.223 Angle : 0.726 13.124 27277 Z= 0.358 Chirality : 0.043 0.224 3103 Planarity : 0.004 0.043 3534 Dihedral : 5.900 117.210 2792 Min Nonbonded Distance : 1.888 Molprobity Statistics. All-atom Clashscore : 9.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 1.39 % Allowed : 16.91 % Favored : 81.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.17), residues: 2511 helix: 1.12 (0.16), residues: 1168 sheet: -0.41 (0.26), residues: 385 loop : 0.12 (0.20), residues: 958 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 381 HIS 0.006 0.001 HIS A 239 PHE 0.031 0.001 PHE E 62 TYR 0.013 0.001 TYR B 197 ARG 0.011 0.001 ARG F 347 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 295 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 266 time to evaluate : 2.476 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7216 (tmt) cc_final: 0.6758 (tmm) REVERT: A 33 ASP cc_start: 0.8482 (m-30) cc_final: 0.8052 (p0) REVERT: A 244 GLU cc_start: 0.7800 (tm-30) cc_final: 0.7545 (tm-30) REVERT: A 249 LYS cc_start: 0.9024 (tptt) cc_final: 0.8710 (tppt) REVERT: A 269 ARG cc_start: 0.8526 (mmp80) cc_final: 0.8196 (mmp80) REVERT: A 292 ASN cc_start: 0.8251 (t0) cc_final: 0.7760 (t0) REVERT: A 334 GLU cc_start: 0.8294 (tp30) cc_final: 0.8060 (tp30) REVERT: A 378 GLN cc_start: 0.9241 (mm-40) cc_final: 0.8901 (mm110) REVERT: A 380 MET cc_start: 0.9673 (mmm) cc_final: 0.9441 (mmm) REVERT: B 33 ASP cc_start: 0.8412 (m-30) cc_final: 0.8085 (m-30) REVERT: B 220 GLN cc_start: 0.8836 (OUTLIER) cc_final: 0.7658 (mp10) REVERT: B 348 LYS cc_start: 0.9081 (mppt) cc_final: 0.8763 (mppt) REVERT: B 374 GLN cc_start: 0.8947 (tp40) cc_final: 0.8583 (tp-100) REVERT: B 378 GLN cc_start: 0.8839 (mm110) cc_final: 0.8451 (mm-40) REVERT: B 401 ASN cc_start: 0.9337 (m-40) cc_final: 0.8993 (m110) REVERT: C 24 GLU cc_start: 0.8514 (pp20) cc_final: 0.7888 (tm-30) REVERT: C 25 ASN cc_start: 0.8805 (m-40) cc_final: 0.7918 (m-40) REVERT: C 269 ARG cc_start: 0.8953 (OUTLIER) cc_final: 0.8689 (mmt90) REVERT: C 333 GLU cc_start: 0.8832 (mm-30) cc_final: 0.8628 (mm-30) REVERT: C 334 GLU cc_start: 0.8692 (mp0) cc_final: 0.8038 (mp0) REVERT: C 374 GLN cc_start: 0.8844 (tp-100) cc_final: 0.8413 (tp-100) REVERT: C 378 GLN cc_start: 0.8896 (mt0) cc_final: 0.8614 (mt0) REVERT: C 397 GLU cc_start: 0.9102 (mt-10) cc_final: 0.8852 (mt-10) REVERT: C 407 LYS cc_start: 0.9060 (tptt) cc_final: 0.8578 (tppt) REVERT: C 414 GLU cc_start: 0.8819 (mm-30) cc_final: 0.8509 (mm-30) REVERT: D 244 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8728 (mm-30) REVERT: D 347 ARG cc_start: 0.8534 (tpp80) cc_final: 0.8285 (ttm-80) REVERT: E 265 ASP cc_start: 0.8899 (t0) cc_final: 0.8588 (t70) REVERT: E 326 LYS cc_start: 0.9263 (mmmt) cc_final: 0.8840 (tppt) REVERT: F 32 GLN cc_start: 0.7577 (OUTLIER) cc_final: 0.6824 (mt0) REVERT: F 193 GLN cc_start: 0.8007 (pt0) cc_final: 0.7617 (pp30) REVERT: F 205 MET cc_start: 0.8209 (mtm) cc_final: 0.7963 (ttp) REVERT: F 244 GLU cc_start: 0.8604 (mm-30) cc_final: 0.8179 (mm-30) REVERT: F 272 ARG cc_start: 0.9238 (OUTLIER) cc_final: 0.8438 (mtt180) REVERT: F 333 GLU cc_start: 0.8946 (OUTLIER) cc_final: 0.8685 (pm20) REVERT: F 334 GLU cc_start: 0.8953 (tm-30) cc_final: 0.8607 (tm-30) REVERT: F 335 PHE cc_start: 0.8598 (OUTLIER) cc_final: 0.8217 (m-80) REVERT: F 405 MET cc_start: 0.8592 (ptt) cc_final: 0.8306 (pp-130) REVERT: F 416 MET cc_start: 0.2142 (OUTLIER) cc_final: 0.1669 (pp-130) outliers start: 29 outliers final: 12 residues processed: 282 average time/residue: 1.9078 time to fit residues: 588.4192 Evaluate side-chains 279 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 260 time to evaluate : 2.562 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 197 TYR Chi-restraints excluded: chain A residue 199 HIS Chi-restraints excluded: chain A residue 232 PHE Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain B residue 220 GLN Chi-restraints excluded: chain B residue 396 MET Chi-restraints excluded: chain C residue 52 ASP Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 134 GLU Chi-restraints excluded: chain D residue 336 LYS Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 392 GLU Chi-restraints excluded: chain F residue 32 GLN Chi-restraints excluded: chain F residue 272 ARG Chi-restraints excluded: chain F residue 333 GLU Chi-restraints excluded: chain F residue 335 PHE Chi-restraints excluded: chain F residue 416 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 2 optimal weight: 20.0000 chunk 172 optimal weight: 0.9980 chunk 189 optimal weight: 0.9990 chunk 1 optimal weight: 3.9990 chunk 105 optimal weight: 1.9990 chunk 62 optimal weight: 0.9980 chunk 43 optimal weight: 5.9990 chunk 206 optimal weight: 2.9990 chunk 119 optimal weight: 0.9990 chunk 109 optimal weight: 2.9990 chunk 76 optimal weight: 0.9980 overall best weight: 0.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 41 GLN B 292 ASN D 193 GLN D 220 GLN ** F 256 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 = 0.3805 r_free = 0.3805 target = 0.115581 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3067 r_free = 0.3067 target = 0.075768 restraints weight = 143994.352| |-----------------------------------------------------------------------------| r_work (start): 0.3000 rms_B_bonded: 4.73 r_work: 0.2774 rms_B_bonded: 4.48 restraints_weight: 0.5000 r_work (final): 0.2774 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2778 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2778 r_free = 0.2778 target_work(ls_wunit_k1) = 0.064 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2778 r_free = 0.2778 target_work(ls_wunit_k1) = 0.064 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2778 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8569 moved from start: 0.2718 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 20238 Z= 0.248 Angle : 0.744 13.898 27277 Z= 0.364 Chirality : 0.044 0.191 3103 Planarity : 0.004 0.053 3534 Dihedral : 5.899 117.334 2792 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 9.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Rotamer: Outliers : 1.30 % Allowed : 17.46 % Favored : 81.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.63 (0.17), residues: 2511 helix: 1.12 (0.16), residues: 1164 sheet: -0.43 (0.26), residues: 385 loop : 0.09 (0.20), residues: 962 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 381 HIS 0.006 0.001 HIS A 239 PHE 0.013 0.001 PHE A 36 TYR 0.025 0.001 TYR A 80 ARG 0.012 0.001 ARG F 87 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5022 Ramachandran restraints generated. 2511 Oldfield, 0 Emsley, 2511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 293 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 266 time to evaluate : 2.424 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7239 (tmt) cc_final: 0.6858 (tmm) REVERT: A 33 ASP cc_start: 0.8463 (m-30) cc_final: 0.8049 (p0) REVERT: A 172 GLN cc_start: 0.8081 (tp40) cc_final: 0.7680 (tm-30) REVERT: A 244 GLU cc_start: 0.7804 (tm-30) cc_final: 0.7558 (tm-30) REVERT: A 249 LYS cc_start: 0.9027 (tptt) cc_final: 0.8718 (tppt) REVERT: A 269 ARG cc_start: 0.8541 (mmp80) cc_final: 0.8214 (mmp80) REVERT: A 292 ASN cc_start: 0.8200 (t0) cc_final: 0.7728 (t0) REVERT: A 334 GLU cc_start: 0.8345 (tp30) cc_final: 0.8008 (tm-30) REVERT: A 378 GLN cc_start: 0.9266 (mm-40) cc_final: 0.8951 (mm110) REVERT: A 380 MET cc_start: 0.9675 (mmm) cc_final: 0.9432 (mmm) REVERT: B 33 ASP cc_start: 0.8353 (m-30) cc_final: 0.8042 (m-30) REVERT: B 109 ARG cc_start: 0.7075 (ttp80) cc_final: 0.6537 (tmt90) REVERT: B 220 GLN cc_start: 0.8845 (OUTLIER) cc_final: 0.7679 (mp10) REVERT: B 348 LYS cc_start: 0.9099 (mppt) cc_final: 0.8779 (mppt) REVERT: B 374 GLN cc_start: 0.8945 (tp40) cc_final: 0.8482 (tp40) REVERT: B 378 GLN cc_start: 0.8832 (mm110) cc_final: 0.8314 (mm-40) REVERT: B 401 ASN cc_start: 0.9288 (m-40) cc_final: 0.8966 (m110) REVERT: C 24 GLU cc_start: 0.8505 (pp20) cc_final: 0.7859 (tm-30) REVERT: C 25 ASN cc_start: 0.8792 (m-40) cc_final: 0.7894 (m-40) REVERT: C 269 ARG cc_start: 0.8965 (OUTLIER) cc_final: 0.8707 (mmt90) REVERT: C 333 GLU cc_start: 0.8825 (mm-30) cc_final: 0.8615 (mm-30) REVERT: C 334 GLU cc_start: 0.8692 (mp0) cc_final: 0.8032 (mp0) REVERT: C 374 GLN cc_start: 0.8865 (tp-100) cc_final: 0.8439 (tp-100) REVERT: C 378 GLN cc_start: 0.8908 (mt0) cc_final: 0.8625 (mt0) REVERT: C 392 GLU cc_start: 0.8161 (pm20) cc_final: 0.7526 (pt0) REVERT: C 397 GLU cc_start: 0.9106 (mt-10) cc_final: 0.8853 (mt-10) REVERT: C 407 LYS cc_start: 0.9090 (tptt) cc_final: 0.8603 (tppt) REVERT: C 414 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8530 (mm-30) REVERT: D 244 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8709 (mm-30) REVERT: D 347 ARG cc_start: 0.8536 (tpp80) cc_final: 0.8285 (ttm-80) REVERT: E 265 ASP cc_start: 0.8924 (t0) cc_final: 0.8615 (t70) REVERT: F 193 GLN cc_start: 0.7977 (pt0) cc_final: 0.7596 (pp30) REVERT: F 205 MET cc_start: 0.8227 (mtm) cc_final: 0.7978 (ttp) REVERT: F 244 GLU cc_start: 0.8600 (mm-30) cc_final: 0.8194 (mm-30) REVERT: F 272 ARG cc_start: 0.9219 (OUTLIER) cc_final: 0.8430 (mtt180) REVERT: F 333 GLU cc_start: 0.8961 (OUTLIER) cc_final: 0.8708 (pm20) REVERT: F 334 GLU cc_start: 0.8951 (tm-30) cc_final: 0.8603 (tm-30) REVERT: F 335 PHE cc_start: 0.8602 (OUTLIER) cc_final: 0.8201 (m-80) REVERT: F 405 MET cc_start: 0.8599 (ptt) cc_final: 0.8310 (pp-130) REVERT: F 416 MET cc_start: 0.2104 (OUTLIER) cc_final: 0.1602 (pp-130) outliers start: 27 outliers final: 14 residues processed: 279 average time/residue: 1.9322 time to fit residues: 590.7966 Evaluate side-chains 279 residues out of total 2143 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 259 time to evaluate : 2.166 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 199 HIS Chi-restraints excluded: chain A residue 232 PHE Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain B residue 220 GLN Chi-restraints excluded: chain B residue 292 ASN Chi-restraints excluded: chain B residue 354 VAL Chi-restraints excluded: chain B residue 396 MET Chi-restraints excluded: chain C residue 52 ASP Chi-restraints excluded: chain C residue 60 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 134 GLU Chi-restraints excluded: chain D residue 336 LYS Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 392 GLU Chi-restraints excluded: chain F residue 176 ILE Chi-restraints excluded: chain F residue 272 ARG Chi-restraints excluded: chain F residue 333 GLU Chi-restraints excluded: chain F residue 335 PHE Chi-restraints excluded: chain F residue 416 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 29 optimal weight: 0.4980 chunk 180 optimal weight: 2.9990 chunk 177 optimal weight: 2.9990 chunk 75 optimal weight: 1.9990 chunk 218 optimal weight: 0.0170 chunk 109 optimal weight: 0.9980 chunk 137 optimal weight: 3.9990 chunk 234 optimal weight: 0.5980 chunk 76 optimal weight: 4.9990 chunk 62 optimal weight: 0.9990 chunk 143 optimal weight: 0.9990 overall best weight: 0.6220 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 292 ASN D 193 GLN D 220 GLN D 378 GLN E 41 GLN ** E 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 32 GLN ** F 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3809 r_free = 0.3809 target = 0.115669 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3074 r_free = 0.3074 target = 0.076346 restraints weight = 99009.955| |-----------------------------------------------------------------------------| r_work (start): 0.3014 rms_B_bonded: 4.05 r_work: 0.2809 rms_B_bonded: 4.07 restraints_weight: 0.5000 r_work (final): 0.2809 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2812 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2812 r_free = 0.2812 target_work(ls_wunit_k1) = 0.066 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2812 r_free = 0.2812 target_work(ls_wunit_k1) = 0.066 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2812 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8528 moved from start: 0.2726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.087 20238 Z= 0.261 Angle : 0.904 59.121 27277 Z= 0.492 Chirality : 0.056 1.914 3103 Planarity : 0.004 0.055 3534 Dihedral : 5.914 117.326 2792 Min Nonbonded Distance : 1.634 Molprobity Statistics. All-atom Clashscore : 11.39 Ramachandran Plot: Outliers : 0.04 % Allowed : 2.04 % Favored : 97.92 % Rotamer: Outliers : 1.25 % Allowed : 17.70 % Favored : 81.05 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.62 (0.17), residues: 2511 helix: 1.12 (0.16), residues: 1164 sheet: -0.43 (0.26), residues: 385 loop : 0.07 (0.20), residues: 962 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 381 HIS 0.008 0.001 HIS B 42 PHE 0.012 0.001 PHE A 36 TYR 0.013 0.001 TYR A 80 ARG 0.061 0.001 ARG A 353 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 18744.00 seconds wall clock time: 329 minutes 47.57 seconds (19787.57 seconds total)