Starting phenix.real_space_refine on Sun Aug 24 23:28:11 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8uty_42553/08_2025/8uty_42553.cif Found real_map, /net/cci-nas-00/data/ceres_data/8uty_42553/08_2025/8uty_42553.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8uty_42553/08_2025/8uty_42553.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8uty_42553/08_2025/8uty_42553.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8uty_42553/08_2025/8uty_42553.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8uty_42553/08_2025/8uty_42553.map" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.005 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 19 5.49 5 Mg 4 5.21 5 S 152 5.16 5 C 14846 2.51 5 N 4067 2.21 5 O 4677 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 69 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 23765 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 3437 Number of conformers: 1 Conformer: "" Number of residues, atoms: 440, 3437 Classifications: {'peptide': 440} Link IDs: {'PTRANS': 20, 'TRANS': 419} Chain: "B" Number of atoms: 3427 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 432, 3398 Classifications: {'peptide': 432} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 411} Conformer: "B" Number of residues, atoms: 432, 3398 Classifications: {'peptide': 432} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 411} bond proxies already assigned to first conformer: 3444 Chain: "E" Number of atoms: 3524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 451, 3524 Classifications: {'peptide': 451} Link IDs: {'PTRANS': 20, 'TRANS': 430} Chain: "I" Number of atoms: 3445 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 433, 3407 Classifications: {'peptide': 433} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 412} Conformer: "B" Number of residues, atoms: 433, 3407 Classifications: {'peptide': 433} Link IDs: {'PCIS': 1, 'PTRANS': 19, 'TRANS': 412} bond proxies already assigned to first conformer: 3444 Chain: "K" Number of atoms: 3039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 386, 3039 Classifications: {'peptide': 386} Link IDs: {'PTRANS': 12, 'TRANS': 373} Chain: "S" Number of atoms: 3503 Number of conformers: 1 Conformer: "" Number of residues, atoms: 449, 3503 Classifications: {'peptide': 449} Link IDs: {'PTRANS': 20, 'TRANS': 428} Chain: "N" Number of atoms: 3048 Number of conformers: 1 Conformer: "" Number of residues, atoms: 388, 3048 Classifications: {'peptide': 388} Link IDs: {'PTRANS': 12, 'TRANS': 375} Chain: "A" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 62 Unusual residues: {'TA1': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 62 Unusual residues: {'TA1': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "S" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "N" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ANP': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 9 residue: pdb=" N ATHR B 429 " occ=0.51 ... (12 atoms not shown) pdb=" CG2BTHR B 429 " occ=0.49 residue: pdb=" N AALA B 430 " occ=0.51 ... (8 atoms not shown) pdb=" CB BALA B 430 " occ=0.49 residue: pdb=" N AASP B 431 " occ=0.51 ... (14 atoms not shown) pdb=" OD2BASP B 431 " occ=0.49 residue: pdb=" N AGLU B 432 " occ=0.51 ... (16 atoms not shown) pdb=" OE2BGLU B 432 " occ=0.49 residue: pdb=" N ATHR I 429 " occ=0.51 ... (12 atoms not shown) pdb=" CG2BTHR I 429 " occ=0.49 residue: pdb=" N AALA I 430 " occ=0.51 ... (8 atoms not shown) pdb=" CB BALA I 430 " occ=0.49 residue: pdb=" N AASP I 431 " occ=0.51 ... (14 atoms not shown) pdb=" OD2BASP I 431 " occ=0.49 residue: pdb=" N AGLU I 432 " occ=0.51 ... (16 atoms not shown) pdb=" OE2BGLU I 432 " occ=0.49 residue: pdb=" N AGLN I 433 " occ=0.51 ... (16 atoms not shown) pdb=" NE2BGLN I 433 " occ=0.49 Time building chain proxies: 7.48, per 1000 atoms: 0.31 Number of scatterers: 23765 At special positions: 0 Unit cell: (104, 115.7, 240.5, 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 152 16.00 P 19 15.00 Mg 4 11.99 O 4677 8.00 N 4067 7.00 C 14846 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: 2.15 Conformation dependent library (CDL) restraints added in 1.5 seconds Enol-peptide restraints added in 715.3 nanoseconds 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5548 Finding SS restraints... Secondary structure from input PDB file: 128 helices and 23 sheets defined 49.4% alpha, 18.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.84 Creating SS restraints... Processing helix chain 'A' and resid 10 through 29 Processing helix chain 'A' and resid 36 through 43 removed outlier: 4.384A pdb=" N LYS A 40 " --> pdb=" O MET A 36 " (cutoff:3.500A) Processing helix chain 'A' and resid 71 through 80 removed outlier: 4.349A pdb=" N ILE A 75 " --> pdb=" O GLU A 71 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL A 78 " --> pdb=" O VAL A 74 " (cutoff:3.500A) Processing helix chain 'A' and resid 81 through 86 removed outlier: 4.639A pdb=" N GLN A 85 " --> pdb=" O THR A 82 " (cutoff:3.500A) Processing helix chain 'A' and resid 102 through 108 Processing helix chain 'A' and resid 113 through 129 removed outlier: 4.148A pdb=" N LEU A 117 " --> pdb=" O GLU A 113 " (cutoff:3.500A) Processing helix chain 'A' and resid 143 through 161 removed outlier: 4.101A pdb=" N THR A 150 " --> pdb=" O GLY A 146 " (cutoff:3.500A) Processing helix chain 'A' and resid 182 through 190 removed outlier: 3.539A pdb=" N ASN A 186 " --> pdb=" O VAL A 182 " (cutoff:3.500A) Processing helix chain 'A' and resid 190 through 197 Processing helix chain 'A' and resid 206 through 216 Processing helix chain 'A' and resid 223 through 240 removed outlier: 3.569A pdb=" N LEU A 227 " --> pdb=" O THR A 223 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 243 No H-bonds generated for 'chain 'A' and resid 241 through 243' Processing helix chain 'A' and resid 251 through 258 Processing helix chain 'A' and resid 277 through 282 removed outlier: 3.953A pdb=" N TYR A 282 " --> pdb=" O ALA A 278 " (cutoff:3.500A) Processing helix chain 'A' and resid 287 through 296 removed outlier: 3.931A pdb=" N PHE A 296 " --> pdb=" O THR A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 297 through 301 Processing helix chain 'A' and resid 306 through 310 Processing helix chain 'A' and resid 324 through 338 Processing helix chain 'A' and resid 383 through 400 removed outlier: 3.747A pdb=" N ALA A 387 " --> pdb=" O ALA A 383 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N LEU A 391 " --> pdb=" O ALA A 387 " (cutoff:3.500A) Processing helix chain 'A' and resid 404 through 410 removed outlier: 4.118A pdb=" N TYR A 408 " --> pdb=" O PHE A 404 " (cutoff:3.500A) Processing helix chain 'A' and resid 415 through 437 removed outlier: 4.330A pdb=" N SER A 419 " --> pdb=" O GLU A 415 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLY A 436 " --> pdb=" O TYR A 432 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N VAL A 437 " --> pdb=" O GLU A 433 " (cutoff:3.500A) Processing helix chain 'B' and resid 10 through 29 Processing helix chain 'B' and resid 40 through 44 removed outlier: 3.701A pdb=" N GLN B 43 " --> pdb=" O SER B 40 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU B 44 " --> pdb=" O ASP B 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 40 through 44' Processing helix chain 'B' and resid 46 through 49 Processing helix chain 'B' and resid 69 through 78 removed outlier: 4.147A pdb=" N MET B 73 " --> pdb=" O GLU B 69 " (cutoff:3.500A) Processing helix chain 'B' and resid 86 through 88 No H-bonds generated for 'chain 'B' and resid 86 through 88' Processing helix chain 'B' and resid 100 through 106 Processing helix chain 'B' and resid 108 through 126 removed outlier: 3.858A pdb=" N LEU B 112 " --> pdb=" O GLU B 108 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N ASP B 114 " --> pdb=" O ALA B 110 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N SER B 115 " --> pdb=" O GLU B 111 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N SER B 126 " --> pdb=" O LYS B 122 " (cutoff:3.500A) Processing helix chain 'B' and resid 142 through 159 Processing helix chain 'B' and resid 180 through 195 Processing helix chain 'B' and resid 204 through 214 Processing helix chain 'B' and resid 221 through 237 removed outlier: 3.596A pdb=" N LEU B 225 " --> pdb=" O THR B 221 " (cutoff:3.500A) Processing helix chain 'B' and resid 237 through 242 removed outlier: 4.001A pdb=" N ARG B 241 " --> pdb=" O THR B 237 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 258 Processing helix chain 'B' and resid 285 through 295 Processing helix chain 'B' and resid 296 through 299 removed outlier: 3.609A pdb=" N MET B 299 " --> pdb=" O SER B 296 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 296 through 299' Processing helix chain 'B' and resid 304 through 308 Processing helix chain 'B' and resid 322 through 337 Processing helix chain 'B' and resid 338 through 341 removed outlier: 3.835A pdb=" N PHE B 341 " --> pdb=" O SER B 338 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 338 through 341' Processing helix chain 'B' and resid 374 through 390 removed outlier: 3.657A pdb=" N PHE B 378 " --> pdb=" O ILE B 374 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 400 Processing helix chain 'B' and resid 404 through 424 removed outlier: 3.653A pdb=" N PHE B 408 " --> pdb=" O ASP B 404 " (cutoff:3.500A) Processing helix chain 'E' and resid 10 through 29 Processing helix chain 'E' and resid 36 through 43 removed outlier: 3.724A pdb=" N LYS E 40 " --> pdb=" O MET E 36 " (cutoff:3.500A) Processing helix chain 'E' and resid 71 through 80 removed outlier: 4.577A pdb=" N ILE E 75 " --> pdb=" O GLU E 71 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N VAL E 78 " --> pdb=" O VAL E 74 " (cutoff:3.500A) Processing helix chain 'E' and resid 102 through 108 Processing helix chain 'E' and resid 114 through 129 removed outlier: 3.569A pdb=" N GLN E 128 " --> pdb=" O LYS E 124 " (cutoff:3.500A) Processing helix chain 'E' and resid 147 through 161 Processing helix chain 'E' and resid 182 through 190 Processing helix chain 'E' and resid 190 through 197 Processing helix chain 'E' and resid 206 through 216 Processing helix chain 'E' and resid 223 through 240 removed outlier: 3.587A pdb=" N LEU E 227 " --> pdb=" O THR E 223 " (cutoff:3.500A) Processing helix chain 'E' and resid 241 through 243 No H-bonds generated for 'chain 'E' and resid 241 through 243' Processing helix chain 'E' and resid 251 through 260 removed outlier: 3.585A pdb=" N VAL E 260 " --> pdb=" O GLN E 256 " (cutoff:3.500A) Processing helix chain 'E' and resid 277 through 282 removed outlier: 4.017A pdb=" N TYR E 282 " --> pdb=" O ALA E 278 " (cutoff:3.500A) Processing helix chain 'E' and resid 287 through 296 removed outlier: 3.822A pdb=" N PHE E 296 " --> pdb=" O THR E 292 " (cutoff:3.500A) Processing helix chain 'E' and resid 306 through 310 Processing helix chain 'E' and resid 324 through 337 removed outlier: 3.823A pdb=" N VAL E 328 " --> pdb=" O VAL E 324 " (cutoff:3.500A) Processing helix chain 'E' and resid 383 through 400 removed outlier: 4.033A pdb=" N ALA E 387 " --> pdb=" O ALA E 383 " (cutoff:3.500A) Processing helix chain 'E' and resid 404 through 410 removed outlier: 4.142A pdb=" N TYR E 408 " --> pdb=" O PHE E 404 " (cutoff:3.500A) Processing helix chain 'E' and resid 414 through 436 removed outlier: 3.825A pdb=" N PHE E 418 " --> pdb=" O GLU E 414 " (cutoff:3.500A) Processing helix chain 'I' and resid 10 through 29 Processing helix chain 'I' and resid 40 through 45 removed outlier: 3.660A pdb=" N GLN I 43 " --> pdb=" O SER I 40 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU I 44 " --> pdb=" O ASP I 41 " (cutoff:3.500A) Processing helix chain 'I' and resid 46 through 49 Processing helix chain 'I' and resid 69 through 78 removed outlier: 4.120A pdb=" N MET I 73 " --> pdb=" O GLU I 69 " (cutoff:3.500A) Processing helix chain 'I' and resid 81 through 85 removed outlier: 3.539A pdb=" N ILE I 84 " --> pdb=" O PHE I 81 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N PHE I 85 " --> pdb=" O GLY I 82 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 81 through 85' Processing helix chain 'I' and resid 86 through 88 No H-bonds generated for 'chain 'I' and resid 86 through 88' Processing helix chain 'I' and resid 100 through 106 Processing helix chain 'I' and resid 108 through 126 removed outlier: 3.842A pdb=" N LEU I 112 " --> pdb=" O GLU I 108 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N ASP I 114 " --> pdb=" O ALA I 110 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N SER I 115 " --> pdb=" O GLU I 111 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER I 126 " --> pdb=" O LYS I 122 " (cutoff:3.500A) Processing helix chain 'I' and resid 142 through 159 Processing helix chain 'I' and resid 180 through 195 removed outlier: 3.958A pdb=" N GLU I 194 " --> pdb=" O HIS I 190 " (cutoff:3.500A) Processing helix chain 'I' and resid 204 through 214 Processing helix chain 'I' and resid 221 through 237 removed outlier: 3.537A pdb=" N LEU I 225 " --> pdb=" O THR I 221 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR I 237 " --> pdb=" O MET I 233 " (cutoff:3.500A) Processing helix chain 'I' and resid 237 through 242 removed outlier: 4.099A pdb=" N ARG I 241 " --> pdb=" O THR I 237 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 258 Processing helix chain 'I' and resid 275 through 282 removed outlier: 4.167A pdb=" N GLN I 280 " --> pdb=" O GLY I 277 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ARG I 282 " --> pdb=" O GLN I 279 " (cutoff:3.500A) Processing helix chain 'I' and resid 285 through 295 Processing helix chain 'I' and resid 296 through 299 Processing helix chain 'I' and resid 304 through 308 Processing helix chain 'I' and resid 322 through 337 Processing helix chain 'I' and resid 338 through 341 removed outlier: 3.644A pdb=" N PHE I 341 " --> pdb=" O SER I 338 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 338 through 341' Processing helix chain 'I' and resid 374 through 390 removed outlier: 3.529A pdb=" N PHE I 378 " --> pdb=" O ILE I 374 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 400 Processing helix chain 'I' and resid 404 through 424 removed outlier: 3.922A pdb=" N PHE I 408 " --> pdb=" O ASP I 404 " (cutoff:3.500A) Processing helix chain 'K' and resid 16 through 22 Processing helix chain 'K' and resid 69 through 88 removed outlier: 4.251A pdb=" N GLU K 79 " --> pdb=" O ARG K 75 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N GLU K 80 " --> pdb=" O ASP K 76 " (cutoff:3.500A) Processing helix chain 'K' and resid 102 through 108 Processing helix chain 'K' and resid 117 through 133 removed outlier: 3.558A pdb=" N GLN K 121 " --> pdb=" O GLY K 117 " (cutoff:3.500A) Processing helix chain 'K' and resid 188 through 203 Processing helix chain 'K' and resid 254 through 259 Processing helix chain 'K' and resid 262 through 296 Proline residue: K 292 - end of helix Processing helix chain 'K' and resid 309 through 315 Processing helix chain 'K' and resid 315 through 320 Processing helix chain 'K' and resid 334 through 336 No H-bonds generated for 'chain 'K' and resid 334 through 336' Processing helix chain 'K' and resid 337 through 353 removed outlier: 4.007A pdb=" N GLN K 353 " --> pdb=" O ASP K 349 " (cutoff:3.500A) Processing helix chain 'K' and resid 363 through 386 removed outlier: 4.667A pdb=" N ILE K 369 " --> pdb=" O ASN K 365 " (cutoff:3.500A) Processing helix chain 'S' and resid 10 through 29 Processing helix chain 'S' and resid 36 through 43 removed outlier: 3.676A pdb=" N LYS S 40 " --> pdb=" O MET S 36 " (cutoff:3.500A) Processing helix chain 'S' and resid 72 through 80 removed outlier: 3.922A pdb=" N VAL S 78 " --> pdb=" O VAL S 74 " (cutoff:3.500A) Processing helix chain 'S' and resid 102 through 108 Processing helix chain 'S' and resid 114 through 129 Processing helix chain 'S' and resid 144 through 161 removed outlier: 5.612A pdb=" N THR S 150 " --> pdb=" O GLY S 146 " (cutoff:3.500A) Processing helix chain 'S' and resid 182 through 190 Processing helix chain 'S' and resid 190 through 197 Processing helix chain 'S' and resid 206 through 216 Processing helix chain 'S' and resid 223 through 240 removed outlier: 3.541A pdb=" N LEU S 227 " --> pdb=" O THR S 223 " (cutoff:3.500A) Processing helix chain 'S' and resid 241 through 243 No H-bonds generated for 'chain 'S' and resid 241 through 243' Processing helix chain 'S' and resid 251 through 260 removed outlier: 3.575A pdb=" N VAL S 260 " --> pdb=" O GLN S 256 " (cutoff:3.500A) Processing helix chain 'S' and resid 277 through 282 removed outlier: 4.037A pdb=" N TYR S 282 " --> pdb=" O ALA S 278 " (cutoff:3.500A) Processing helix chain 'S' and resid 287 through 296 removed outlier: 3.654A pdb=" N PHE S 296 " --> pdb=" O THR S 292 " (cutoff:3.500A) Processing helix chain 'S' and resid 297 through 301 removed outlier: 3.626A pdb=" N GLN S 301 " --> pdb=" O PRO S 298 " (cutoff:3.500A) Processing helix chain 'S' and resid 306 through 310 Processing helix chain 'S' and resid 324 through 338 removed outlier: 3.588A pdb=" N VAL S 328 " --> pdb=" O VAL S 324 " (cutoff:3.500A) Processing helix chain 'S' and resid 383 through 400 removed outlier: 4.004A pdb=" N ALA S 387 " --> pdb=" O ALA S 383 " (cutoff:3.500A) Processing helix chain 'S' and resid 405 through 412 removed outlier: 3.720A pdb=" N GLU S 411 " --> pdb=" O TRP S 407 " (cutoff:3.500A) Processing helix chain 'S' and resid 415 through 437 removed outlier: 4.176A pdb=" N SER S 419 " --> pdb=" O GLU S 415 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLY S 436 " --> pdb=" O TYR S 432 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N VAL S 437 " --> pdb=" O GLU S 433 " (cutoff:3.500A) Processing helix chain 'N' and resid 16 through 22 Processing helix chain 'N' and resid 69 through 77 Processing helix chain 'N' and resid 77 through 87 Processing helix chain 'N' and resid 102 through 109 Processing helix chain 'N' and resid 117 through 134 Processing helix chain 'N' and resid 188 through 202 removed outlier: 3.688A pdb=" N ALA N 202 " --> pdb=" O SER N 198 " (cutoff:3.500A) Processing helix chain 'N' and resid 262 through 295 removed outlier: 3.785A pdb=" N ASP N 289 " --> pdb=" O LEU N 285 " (cutoff:3.500A) Proline residue: N 292 - end of helix Processing helix chain 'N' and resid 309 through 315 Processing helix chain 'N' and resid 315 through 320 Processing helix chain 'N' and resid 334 through 336 No H-bonds generated for 'chain 'N' and resid 334 through 336' Processing helix chain 'N' and resid 337 through 349 Processing helix chain 'N' and resid 363 through 386 Processing sheet with id=AA1, first strand: chain 'A' and resid 65 through 68 removed outlier: 8.709A pdb=" N VAL A 66 " --> pdb=" O CYS A 4 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N SER A 6 " --> pdb=" O VAL A 66 " (cutoff:3.500A) removed outlier: 7.915A pdb=" N VAL A 68 " --> pdb=" O SER A 6 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N HIS A 8 " --> pdb=" O VAL A 68 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N GLU A 3 " --> pdb=" O GLN A 133 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N PHE A 135 " --> pdb=" O GLU A 3 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N ILE A 5 " --> pdb=" O PHE A 135 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N VAL A 137 " --> pdb=" O ILE A 5 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N ILE A 7 " --> pdb=" O VAL A 137 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N GLN A 133 " --> pdb=" O SER A 165 " (cutoff:3.500A) removed outlier: 8.049A pdb=" N LEU A 167 " --> pdb=" O GLN A 133 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N PHE A 135 " --> pdb=" O LEU A 167 " (cutoff:3.500A) removed outlier: 7.565A pdb=" N PHE A 169 " --> pdb=" O PHE A 135 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N VAL A 137 " --> pdb=" O PHE A 169 " (cutoff:3.500A) removed outlier: 8.333A pdb=" N ILE A 171 " --> pdb=" O VAL A 137 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N LYS A 166 " --> pdb=" O CYS A 200 " (cutoff:3.500A) removed outlier: 7.699A pdb=" N PHE A 202 " --> pdb=" O LYS A 166 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N GLU A 168 " --> pdb=" O PHE A 202 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N VAL A 204 " --> pdb=" O GLU A 168 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N SER A 170 " --> pdb=" O VAL A 204 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 53 through 55 Processing sheet with id=AA3, first strand: chain 'A' and resid 269 through 272 Processing sheet with id=AA4, first strand: chain 'B' and resid 90 through 92 removed outlier: 8.155A pdb=" N VAL B 91 " --> pdb=" O ALA B 63 " (cutoff:3.500A) removed outlier: 5.906A pdb=" N LEU B 65 " --> pdb=" O VAL B 91 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N GLU B 3 " --> pdb=" O GLN B 131 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N PHE B 133 " --> pdb=" O GLU B 3 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N VAL B 5 " --> pdb=" O PHE B 133 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N LEU B 135 " --> pdb=" O VAL B 5 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N ILE B 7 " --> pdb=" O LEU B 135 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N HIS B 137 " --> pdb=" O ILE B 7 " (cutoff:3.500A) removed outlier: 7.613A pdb=" N ALA B 9 " --> pdb=" O HIS B 137 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N GLN B 131 " --> pdb=" O ILE B 163 " (cutoff:3.500A) removed outlier: 8.090A pdb=" N ASN B 165 " --> pdb=" O GLN B 131 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N PHE B 133 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 7.876A pdb=" N PHE B 167 " --> pdb=" O PHE B 133 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N LEU B 135 " --> pdb=" O PHE B 167 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N VAL B 169 " --> pdb=" O LEU B 135 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N HIS B 137 " --> pdb=" O VAL B 169 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N TYR B 200 " --> pdb=" O MET B 164 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N THR B 166 " --> pdb=" O TYR B 200 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N ILE B 202 " --> pdb=" O THR B 166 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N SER B 168 " --> pdb=" O ILE B 202 " (cutoff:3.500A) removed outlier: 8.293A pdb=" N ASP B 203 " --> pdb=" O PRO B 268 " (cutoff:3.500A) removed outlier: 11.933A pdb=" N PHE B 270 " --> pdb=" O ASP B 203 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N PHE B 265 " --> pdb=" O SER B 371 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N SER B 371 " --> pdb=" O PHE B 265 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 51 through 53 Processing sheet with id=AA6, first strand: chain 'E' and resid 65 through 68 removed outlier: 8.618A pdb=" N VAL E 66 " --> pdb=" O CYS E 4 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N SER E 6 " --> pdb=" O VAL E 66 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N VAL E 68 " --> pdb=" O SER E 6 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N HIS E 8 " --> pdb=" O VAL E 68 " (cutoff:3.500A) removed outlier: 7.225A pdb=" N GLU E 3 " --> pdb=" O GLN E 133 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N PHE E 135 " --> pdb=" O GLU E 3 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N ILE E 5 " --> pdb=" O PHE E 135 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL E 137 " --> pdb=" O ILE E 5 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILE E 7 " --> pdb=" O VAL E 137 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N GLN E 133 " --> pdb=" O SER E 165 " (cutoff:3.500A) removed outlier: 7.726A pdb=" N LEU E 167 " --> pdb=" O GLN E 133 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N PHE E 135 " --> pdb=" O LEU E 167 " (cutoff:3.500A) removed outlier: 7.387A pdb=" N PHE E 169 " --> pdb=" O PHE E 135 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N VAL E 137 " --> pdb=" O PHE E 169 " (cutoff:3.500A) removed outlier: 8.071A pdb=" N ILE E 171 " --> pdb=" O VAL E 137 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N LYS E 166 " --> pdb=" O CYS E 200 " (cutoff:3.500A) removed outlier: 7.710A pdb=" N PHE E 202 " --> pdb=" O LYS E 166 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLU E 168 " --> pdb=" O PHE E 202 " (cutoff:3.500A) removed outlier: 7.713A pdb=" N VAL E 204 " --> pdb=" O GLU E 168 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N SER E 170 " --> pdb=" O VAL E 204 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'E' and resid 53 through 55 Processing sheet with id=AA8, first strand: chain 'E' and resid 269 through 272 Processing sheet with id=AA9, first strand: chain 'I' and resid 90 through 92 removed outlier: 8.094A pdb=" N VAL I 91 " --> pdb=" O ALA I 63 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N LEU I 65 " --> pdb=" O VAL I 91 " (cutoff:3.500A) removed outlier: 8.706A pdb=" N ILE I 64 " --> pdb=" O ILE I 4 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N HIS I 6 " --> pdb=" O ILE I 64 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N VAL I 66 " --> pdb=" O HIS I 6 " (cutoff:3.500A) removed outlier: 5.953A pdb=" N GLN I 8 " --> pdb=" O VAL I 66 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N GLU I 3 " --> pdb=" O LEU I 130 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLY I 132 " --> pdb=" O GLU I 3 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N SER I 138 " --> pdb=" O ALA I 9 " (cutoff:3.500A) removed outlier: 9.554A pdb=" N ILE I 163 " --> pdb=" O CYS I 129 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N GLN I 131 " --> pdb=" O ILE I 163 " (cutoff:3.500A) removed outlier: 8.228A pdb=" N ASN I 165 " --> pdb=" O GLN I 131 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N PHE I 133 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N PHE I 167 " --> pdb=" O PHE I 133 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N LEU I 135 " --> pdb=" O PHE I 167 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N VAL I 169 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N HIS I 137 " --> pdb=" O VAL I 169 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N MET I 164 " --> pdb=" O GLU I 198 " (cutoff:3.500A) removed outlier: 7.752A pdb=" N TYR I 200 " --> pdb=" O MET I 164 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N THR I 166 " --> pdb=" O TYR I 200 " (cutoff:3.500A) removed outlier: 7.523A pdb=" N ILE I 202 " --> pdb=" O THR I 166 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N SER I 168 " --> pdb=" O ILE I 202 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N THR I 199 " --> pdb=" O PHE I 266 " (cutoff:3.500A) removed outlier: 7.541A pdb=" N CYS I 201 " --> pdb=" O PRO I 268 " (cutoff:3.500A) removed outlier: 10.341A pdb=" N PHE I 270 " --> pdb=" O CYS I 201 " (cutoff:3.500A) removed outlier: 14.020A pdb=" N ASP I 203 " --> pdb=" O PHE I 270 " (cutoff:3.500A) removed outlier: 7.456A pdb=" N PHE I 265 " --> pdb=" O SER I 371 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N SER I 371 " --> pdb=" O PHE I 265 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'I' and resid 51 through 53 Processing sheet with id=AB2, first strand: chain 'K' and resid 54 through 57 removed outlier: 3.535A pdb=" N TYR K 54 " --> pdb=" O VAL K 8 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N LYS K 7 " --> pdb=" O MET K 327 " (cutoff:3.500A) removed outlier: 7.999A pdb=" N ALA K 329 " --> pdb=" O LYS K 7 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ALA K 9 " --> pdb=" O ALA K 329 " (cutoff:3.500A) removed outlier: 8.122A pdb=" N LEU K 331 " --> pdb=" O ALA K 9 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N ARG K 11 " --> pdb=" O LEU K 331 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'K' and resid 54 through 57 removed outlier: 3.535A pdb=" N TYR K 54 " --> pdb=" O VAL K 8 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N LYS K 7 " --> pdb=" O MET K 327 " (cutoff:3.500A) removed outlier: 7.999A pdb=" N ALA K 329 " --> pdb=" O LYS K 7 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ALA K 9 " --> pdb=" O ALA K 329 " (cutoff:3.500A) removed outlier: 8.122A pdb=" N LEU K 331 " --> pdb=" O ALA K 9 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N ARG K 11 " --> pdb=" O LEU K 331 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'K' and resid 28 through 31 Processing sheet with id=AB5, first strand: chain 'K' and resid 168 through 171 Processing sheet with id=AB6, first strand: chain 'K' and resid 205 through 206 Processing sheet with id=AB7, first strand: chain 'S' and resid 65 through 68 removed outlier: 7.805A pdb=" N GLU S 3 " --> pdb=" O GLN S 133 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N PHE S 135 " --> pdb=" O GLU S 3 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N ILE S 5 " --> pdb=" O PHE S 135 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N VAL S 137 " --> pdb=" O ILE S 5 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ILE S 7 " --> pdb=" O VAL S 137 " (cutoff:3.500A) removed outlier: 5.641A pdb=" N HIS S 139 " --> pdb=" O ILE S 7 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N VAL S 9 " --> pdb=" O HIS S 139 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N GLN S 133 " --> pdb=" O SER S 165 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N LEU S 167 " --> pdb=" O GLN S 133 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N PHE S 135 " --> pdb=" O LEU S 167 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N PHE S 169 " --> pdb=" O PHE S 135 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N VAL S 137 " --> pdb=" O PHE S 169 " (cutoff:3.500A) removed outlier: 7.988A pdb=" N ILE S 171 " --> pdb=" O VAL S 137 " (cutoff:3.500A) removed outlier: 7.605A pdb=" N HIS S 139 " --> pdb=" O ILE S 171 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N LYS S 166 " --> pdb=" O CYS S 200 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE S 202 " --> pdb=" O LYS S 166 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N GLU S 168 " --> pdb=" O PHE S 202 " (cutoff:3.500A) removed outlier: 7.701A pdb=" N VAL S 204 " --> pdb=" O GLU S 168 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N SER S 170 " --> pdb=" O VAL S 204 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'S' and resid 53 through 55 Processing sheet with id=AB9, first strand: chain 'S' and resid 269 through 272 Processing sheet with id=AC1, first strand: chain 'N' and resid 54 through 57 removed outlier: 8.320A pdb=" N TYR N 54 " --> pdb=" O VAL N 6 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N VAL N 8 " --> pdb=" O TYR N 54 " (cutoff:3.500A) removed outlier: 8.079A pdb=" N TYR N 56 " --> pdb=" O VAL N 8 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N VAL N 10 " --> pdb=" O TYR N 56 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N VAL N 91 " --> pdb=" O SER N 245 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N VAL N 247 " --> pdb=" O VAL N 91 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N ILE N 93 " --> pdb=" O VAL N 247 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N THR N 238 " --> pdb=" O ARG N 229 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N ARG N 229 " --> pdb=" O THR N 238 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS N 240 " --> pdb=" O GLN N 227 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'N' and resid 54 through 57 removed outlier: 8.320A pdb=" N TYR N 54 " --> pdb=" O VAL N 6 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N VAL N 8 " --> pdb=" O TYR N 54 " (cutoff:3.500A) removed outlier: 8.079A pdb=" N TYR N 56 " --> pdb=" O VAL N 8 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N VAL N 10 " --> pdb=" O TYR N 56 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N VAL N 91 " --> pdb=" O SER N 245 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N VAL N 247 " --> pdb=" O VAL N 91 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N ILE N 93 " --> pdb=" O VAL N 247 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N THR N 238 " --> pdb=" O ARG N 229 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N ARG N 229 " --> pdb=" O THR N 238 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS N 240 " --> pdb=" O GLN N 227 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'N' and resid 28 through 31 Processing sheet with id=AC4, first strand: chain 'N' and resid 168 through 171 Processing sheet with id=AC5, first strand: chain 'N' and resid 205 through 206 1185 hydrogen bonds defined for protein. 3417 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 5.13 Time building geometry restraints manager: 2.82 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 4419 1.33 - 1.45: 6156 1.45 - 1.57: 13402 1.57 - 1.70: 43 1.70 - 1.82: 242 Bond restraints: 24262 Sorted by residual: bond pdb=" O3A ANP K 502 " pdb=" PB ANP K 502 " ideal model delta sigma weight residual 1.700 1.556 0.144 2.00e-02 2.50e+03 5.20e+01 bond pdb=" O3A ANP N 501 " pdb=" PB ANP N 501 " ideal model delta sigma weight residual 1.700 1.556 0.144 2.00e-02 2.50e+03 5.16e+01 bond pdb=" N LYS K 297 " pdb=" CA LYS K 297 " ideal model delta sigma weight residual 1.457 1.528 -0.071 1.29e-02 6.01e+03 3.03e+01 bond pdb=" N3B ANP K 502 " pdb=" PG ANP K 502 " ideal model delta sigma weight residual 1.795 1.691 0.104 2.00e-02 2.50e+03 2.71e+01 bond pdb=" N3B ANP N 501 " pdb=" PG ANP N 501 " ideal model delta sigma weight residual 1.795 1.693 0.102 2.00e-02 2.50e+03 2.59e+01 ... (remaining 24257 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.37: 32491 3.37 - 6.74: 412 6.74 - 10.11: 21 10.11 - 13.48: 5 13.48 - 16.85: 3 Bond angle restraints: 32932 Sorted by residual: angle pdb=" O ALA I 428 " pdb=" C ALA I 428 " pdb=" N BTHR I 429 " ideal model delta sigma weight residual 122.59 106.09 16.50 1.33e+00 5.65e-01 1.54e+02 angle pdb=" N ILE S 114 " pdb=" CA ILE S 114 " pdb=" C ILE S 114 " ideal model delta sigma weight residual 112.96 107.20 5.76 1.00e+00 1.00e+00 3.32e+01 angle pdb=" PB ANP N 501 " pdb=" N3B ANP N 501 " pdb=" PG ANP N 501 " ideal model delta sigma weight residual 126.95 110.10 16.85 3.00e+00 1.11e-01 3.15e+01 angle pdb=" PB ANP K 502 " pdb=" N3B ANP K 502 " pdb=" PG ANP K 502 " ideal model delta sigma weight residual 126.95 110.94 16.01 3.00e+00 1.11e-01 2.85e+01 angle pdb=" N AASP B 431 " pdb=" CA AASP B 431 " pdb=" C AASP B 431 " ideal model delta sigma weight residual 110.80 121.69 -10.89 2.13e+00 2.20e-01 2.61e+01 ... (remaining 32927 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.34: 14206 35.34 - 70.69: 444 70.69 - 106.03: 68 106.03 - 141.38: 19 141.38 - 176.72: 7 Dihedral angle restraints: 14744 sinusoidal: 6096 harmonic: 8648 Sorted by residual: dihedral pdb=" C4' GTP A 501 " pdb=" C5' GTP A 501 " pdb=" O5' GTP A 501 " pdb=" PA GTP A 501 " ideal model delta sinusoidal sigma weight residual 260.87 84.15 176.72 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" C5' GTP E 501 " pdb=" O5' GTP E 501 " pdb=" PA GTP E 501 " pdb=" O3A GTP E 501 " ideal model delta sinusoidal sigma weight residual 69.27 -115.37 -175.36 1 2.00e+01 2.50e-03 4.79e+01 dihedral pdb=" C5' GTP S 501 " pdb=" O5' GTP S 501 " pdb=" PA GTP S 501 " pdb=" O3A GTP S 501 " ideal model delta sinusoidal sigma weight residual 69.27 -81.01 150.28 1 2.00e+01 2.50e-03 4.48e+01 ... (remaining 14741 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 2807 0.053 - 0.105: 595 0.105 - 0.158: 178 0.158 - 0.210: 29 0.210 - 0.263: 7 Chirality restraints: 3616 Sorted by residual: chirality pdb=" C3' ANP N 501 " pdb=" C2' ANP N 501 " pdb=" C4' ANP N 501 " pdb=" O3' ANP N 501 " both_signs ideal model delta sigma weight residual False -2.36 -2.62 0.26 2.00e-01 2.50e+01 1.72e+00 chirality pdb=" C3' ANP K 502 " pdb=" C2' ANP K 502 " pdb=" C4' ANP K 502 " pdb=" O3' ANP K 502 " both_signs ideal model delta sigma weight residual False -2.36 -2.61 0.26 2.00e-01 2.50e+01 1.63e+00 chirality pdb=" CA GLN I 375 " pdb=" N GLN I 375 " pdb=" C GLN I 375 " pdb=" CB GLN I 375 " both_signs ideal model delta sigma weight residual False 2.51 2.76 -0.25 2.00e-01 2.50e+01 1.51e+00 ... (remaining 3613 not shown) Planarity restraints: 4281 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA I 428 " 0.086 2.00e-02 2.50e+03 1.60e-01 2.55e+02 pdb=" C ALA I 428 " -0.276 2.00e-02 2.50e+03 pdb=" O ALA I 428 " 0.099 2.00e-02 2.50e+03 pdb=" N BTHR I 429 " 0.092 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA I 428 " 0.026 2.00e-02 2.50e+03 5.26e-02 2.77e+01 pdb=" C ALA I 428 " -0.091 2.00e-02 2.50e+03 pdb=" O ALA I 428 " 0.034 2.00e-02 2.50e+03 pdb=" N ATHR I 429 " 0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN N 295 " 0.017 2.00e-02 2.50e+03 3.43e-02 1.17e+01 pdb=" C ASN N 295 " -0.059 2.00e-02 2.50e+03 pdb=" O ASN N 295 " 0.022 2.00e-02 2.50e+03 pdb=" N LYS N 296 " 0.021 2.00e-02 2.50e+03 ... (remaining 4278 not shown) Histogram of nonbonded interaction distances: 1.94 - 2.53: 147 2.53 - 3.12: 18418 3.12 - 3.72: 36689 3.72 - 4.31: 50731 4.31 - 4.90: 86385 Nonbonded interactions: 192370 Sorted by model distance: nonbonded pdb=" O1G GTP A 501 " pdb="MG MG A 502 " model vdw 1.941 2.170 nonbonded pdb=" O1B GTP E 501 " pdb="MG MG E 502 " model vdw 1.954 2.170 nonbonded pdb=" O1B GTP A 501 " pdb="MG MG A 502 " model vdw 1.964 2.170 nonbonded pdb=" O1G GTP E 501 " pdb="MG MG E 502 " model vdw 1.968 2.170 nonbonded pdb=" OG SER K 104 " pdb="MG MG K 501 " model vdw 1.972 2.170 ... (remaining 192365 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' selection = (chain 'E' and (resid 1 through 440 or resid 501 through 502)) selection = (chain 'S' and (resid 1 through 440 or resid 501 through 502)) } ncs_group { reference = (chain 'B' and (resid 1 through 428 or resid 501 through 502)) selection = (chain 'I' and (resid 1 through 428 or resid 501 through 502)) } ncs_group { reference = (chain 'K' and resid 4 through 389) selection = (chain 'N' and resid 4 through 389) } 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=0.49 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: 2.040 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.350 Check model and map are aligned: 0.080 Set scattering table: 0.090 Process input model: 25.550 Find NCS groups from input model: 0.690 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 30.250 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8100 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 : 0.006 0.144 24262 Z= 0.312 Angle : 0.883 16.847 32932 Z= 0.496 Chirality : 0.050 0.263 3616 Planarity : 0.006 0.160 4281 Dihedral : 18.432 176.724 9196 Min Nonbonded Distance : 1.941 Molprobity Statistics. All-atom Clashscore : 5.20 Ramachandran Plot: Outliers : 0.81 % Allowed : 4.38 % Favored : 94.81 % Rotamer: Outliers : 1.45 % Allowed : 14.19 % Favored : 84.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.11 (0.15), residues: 2974 helix: 1.09 (0.15), residues: 1238 sheet: -0.29 (0.22), residues: 508 loop : -1.14 (0.17), residues: 1228 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG A 214 TYR 0.045 0.001 TYR E 24 PHE 0.017 0.001 PHE K 86 TRP 0.013 0.001 TRP A 388 HIS 0.004 0.001 HIS N 59 Details of bonding type rmsd covalent geometry : bond 0.00554 (24262) covalent geometry : angle 0.88254 (32932) hydrogen bonds : bond 0.14290 ( 1118) hydrogen bonds : angle 5.95510 ( 3417) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 532 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 502 time to evaluate : 0.957 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 228 ASN cc_start: 0.8944 (m-40) cc_final: 0.8731 (m-40) REVERT: A 254 GLU cc_start: 0.4307 (mm-30) cc_final: 0.3620 (mm-30) REVERT: B 203 ASP cc_start: 0.8114 (t0) cc_final: 0.7714 (t0) REVERT: E 51 THR cc_start: 0.8856 (p) cc_final: 0.8636 (t) REVERT: E 120 ASP cc_start: 0.8302 (t0) cc_final: 0.8095 (m-30) REVERT: E 322 ASP cc_start: 0.8721 (t0) cc_final: 0.8181 (t0) REVERT: I 67 ASP cc_start: 0.8165 (t70) cc_final: 0.7940 (t70) REVERT: I 291 GLN cc_start: 0.8356 (tp40) cc_final: 0.8003 (tp40) REVERT: I 359 ARG cc_start: 0.8844 (tpt-90) cc_final: 0.8586 (mmm-85) REVERT: I 374 ILE cc_start: 0.9172 (tp) cc_final: 0.8876 (tt) REVERT: I 424 GLN cc_start: 0.8677 (tt0) cc_final: 0.8354 (tt0) REVERT: K 26 CYS cc_start: 0.8843 (p) cc_final: 0.8477 (m) REVERT: K 67 TYR cc_start: 0.7897 (t80) cc_final: 0.7224 (t80) REVERT: K 74 TYR cc_start: 0.8462 (t80) cc_final: 0.7955 (t80) REVERT: K 83 GLN cc_start: 0.8901 (tp-100) cc_final: 0.8492 (tp-100) REVERT: K 87 GLU cc_start: 0.8698 (mp0) cc_final: 0.8097 (mp0) REVERT: K 105 TYR cc_start: 0.8516 (t80) cc_final: 0.8113 (t80) REVERT: K 189 TYR cc_start: 0.7750 (t80) cc_final: 0.7268 (t80) REVERT: K 285 LEU cc_start: 0.7735 (mp) cc_final: 0.7398 (mm) REVERT: K 290 SER cc_start: 0.7322 (OUTLIER) cc_final: 0.7004 (p) REVERT: K 301 THR cc_start: 0.6461 (OUTLIER) cc_final: 0.6139 (p) REVERT: K 367 LYS cc_start: 0.9572 (ttpp) cc_final: 0.9313 (pttm) REVERT: S 166 LYS cc_start: 0.8736 (mtmm) cc_final: 0.8518 (mtpp) REVERT: S 228 ASN cc_start: 0.9030 (m-40) cc_final: 0.8731 (m-40) REVERT: S 326 LYS cc_start: 0.8882 (pptt) cc_final: 0.8635 (pttm) REVERT: N 20 MET cc_start: 0.8427 (mtm) cc_final: 0.7930 (mtm) REVERT: N 148 GLU cc_start: 0.8226 (pt0) cc_final: 0.8019 (tt0) REVERT: N 180 ASP cc_start: 0.7576 (t0) cc_final: 0.7095 (t0) REVERT: N 217 SER cc_start: 0.9201 (p) cc_final: 0.8740 (p) REVERT: N 248 ASP cc_start: 0.8031 (t0) cc_final: 0.7685 (t0) outliers start: 30 outliers final: 5 residues processed: 529 average time/residue: 0.1847 time to fit residues: 150.2281 Evaluate side-chains 469 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 462 time to evaluate : 0.967 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 290 SER Chi-restraints excluded: chain K residue 296 LYS Chi-restraints excluded: chain K residue 299 LYS Chi-restraints excluded: chain K residue 301 THR Chi-restraints excluded: chain K residue 302 ASP Chi-restraints excluded: chain S residue 447 GLU Chi-restraints excluded: chain N residue 44 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 295 random chunks: chunk 197 optimal weight: 10.0000 chunk 215 optimal weight: 1.9990 chunk 20 optimal weight: 4.9990 chunk 132 optimal weight: 7.9990 chunk 261 optimal weight: 8.9990 chunk 248 optimal weight: 3.9990 chunk 207 optimal weight: 9.9990 chunk 155 optimal weight: 2.9990 chunk 244 optimal weight: 0.7980 chunk 183 optimal weight: 4.9990 chunk 111 optimal weight: 5.9990 overall best weight: 2.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 107 HIS ** B 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 HIS B 334 GLN E 31 GLN E 107 HIS E 128 GLN E 358 GLN I 423 GLN S 11 GLN S 107 HIS S 256 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3797 r_free = 0.3797 target = 0.113767 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3293 r_free = 0.3293 target = 0.086463 restraints weight = 51665.080| |-----------------------------------------------------------------------------| r_work (start): 0.3281 rms_B_bonded: 2.91 r_work: 0.3124 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3124 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3132 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3132 r_free = 0.3132 target_work(ls_wunit_k1) = 0.075 | | occupancies: max = 1.00 min = 0.49 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3132 r_free = 0.3132 target_work(ls_wunit_k1) = 0.075 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3132 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8205 moved from start: 0.1452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 24262 Z= 0.252 Angle : 0.676 10.739 32932 Z= 0.339 Chirality : 0.047 0.342 3616 Planarity : 0.005 0.050 4281 Dihedral : 13.054 176.171 3616 Min Nonbonded Distance : 1.764 Molprobity Statistics. All-atom Clashscore : 4.49 Ramachandran Plot: Outliers : 0.27 % Allowed : 3.24 % Favored : 96.49 % Rotamer: Outliers : 2.31 % Allowed : 13.95 % Favored : 83.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.37 (0.15), residues: 2974 helix: 1.64 (0.15), residues: 1234 sheet: -0.15 (0.22), residues: 526 loop : -1.03 (0.17), residues: 1214 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 339 TYR 0.035 0.002 TYR E 24 PHE 0.016 0.002 PHE A 49 TRP 0.018 0.002 TRP K 57 HIS 0.007 0.001 HIS A 88 Details of bonding type rmsd covalent geometry : bond 0.00569 (24262) covalent geometry : angle 0.67557 (32932) hydrogen bonds : bond 0.05331 ( 1118) hydrogen bonds : angle 4.48160 ( 3417) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 529 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 477 time to evaluate : 0.931 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ASP cc_start: 0.8250 (t0) cc_final: 0.7985 (t0) REVERT: A 187 SER cc_start: 0.8804 (m) cc_final: 0.8561 (p) REVERT: A 205 ASP cc_start: 0.7602 (t0) cc_final: 0.7336 (t0) REVERT: A 254 GLU cc_start: 0.4295 (mm-30) cc_final: 0.2240 (mm-30) REVERT: A 284 GLU cc_start: 0.7140 (mp0) cc_final: 0.6819 (mt-10) REVERT: B 26 ASP cc_start: 0.8934 (t0) cc_final: 0.8723 (t0) REVERT: B 203 ASP cc_start: 0.8205 (t0) cc_final: 0.7930 (t0) REVERT: B 239 CYS cc_start: 0.8836 (m) cc_final: 0.8533 (t) REVERT: B 257 MET cc_start: 0.8500 (mmm) cc_final: 0.8276 (mtm) REVERT: B 291 GLN cc_start: 0.8283 (tp-100) cc_final: 0.7970 (tp-100) REVERT: E 1 MET cc_start: 0.7589 (pmm) cc_final: 0.7334 (pmm) REVERT: E 117 LEU cc_start: 0.8214 (OUTLIER) cc_final: 0.7978 (tt) REVERT: E 123 ARG cc_start: 0.8798 (ttp-110) cc_final: 0.8472 (ttm-80) REVERT: I 31 ASP cc_start: 0.8174 (t70) cc_final: 0.7788 (t0) REVERT: I 67 ASP cc_start: 0.8134 (t70) cc_final: 0.7929 (t70) REVERT: I 130 LEU cc_start: 0.9176 (tp) cc_final: 0.8953 (tp) REVERT: I 131 GLN cc_start: 0.8249 (tt0) cc_final: 0.7688 (tp40) REVERT: I 155 ILE cc_start: 0.9064 (mt) cc_final: 0.8709 (mm) REVERT: I 162 ARG cc_start: 0.8634 (mmp-170) cc_final: 0.8411 (mmp80) REVERT: I 267 MET cc_start: 0.8927 (mtp) cc_final: 0.8654 (mtp) REVERT: K 26 CYS cc_start: 0.8992 (p) cc_final: 0.8465 (m) REVERT: K 83 GLN cc_start: 0.8797 (tp-100) cc_final: 0.8096 (tp-100) REVERT: K 87 GLU cc_start: 0.8279 (mp0) cc_final: 0.7584 (mp0) REVERT: K 193 GLN cc_start: 0.8268 (tp40) cc_final: 0.7971 (tm-30) REVERT: K 244 ILE cc_start: 0.8365 (mt) cc_final: 0.7904 (mt) REVERT: K 327 MET cc_start: 0.8593 (OUTLIER) cc_final: 0.7823 (tpp) REVERT: S 1 MET cc_start: 0.6572 (pmm) cc_final: 0.6169 (pmm) REVERT: S 69 ASP cc_start: 0.8108 (t0) cc_final: 0.7696 (t0) REVERT: S 76 ASP cc_start: 0.8307 (m-30) cc_final: 0.7753 (m-30) REVERT: S 120 ASP cc_start: 0.8437 (t0) cc_final: 0.8185 (t0) REVERT: S 154 MET cc_start: 0.9156 (mmm) cc_final: 0.8876 (mmm) REVERT: S 220 GLU cc_start: 0.8647 (mm-30) cc_final: 0.8409 (tp30) REVERT: S 259 LEU cc_start: 0.8839 (mp) cc_final: 0.8594 (mp) REVERT: S 326 LYS cc_start: 0.8881 (pptt) cc_final: 0.8564 (pttp) REVERT: S 411 GLU cc_start: 0.8256 (mm-30) cc_final: 0.7596 (mm-30) REVERT: N 20 MET cc_start: 0.8631 (mtm) cc_final: 0.8132 (mtm) REVERT: N 180 ASP cc_start: 0.7985 (t0) cc_final: 0.7617 (t0) REVERT: N 217 SER cc_start: 0.8925 (p) cc_final: 0.8641 (p) REVERT: N 248 ASP cc_start: 0.8352 (t0) cc_final: 0.7734 (t0) REVERT: N 295 ASN cc_start: 0.7192 (OUTLIER) cc_final: 0.6863 (p0) REVERT: N 346 ARG cc_start: 0.8893 (mtp85) cc_final: 0.7973 (mtp85) outliers start: 52 outliers final: 34 residues processed: 504 average time/residue: 0.1775 time to fit residues: 139.0511 Evaluate side-chains 482 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 445 time to evaluate : 0.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 120 ASP Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 315 CYS Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 170 MET Chi-restraints excluded: chain B residue 296 SER Chi-restraints excluded: chain B residue 312 THR Chi-restraints excluded: chain B residue 413 SER Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 191 THR Chi-restraints excluded: chain E residue 295 CYS Chi-restraints excluded: chain E residue 324 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain I residue 218 THR Chi-restraints excluded: chain I residue 282 ARG Chi-restraints excluded: chain I residue 321 MET Chi-restraints excluded: chain K residue 127 PHE Chi-restraints excluded: chain K residue 223 ILE Chi-restraints excluded: chain K residue 296 LYS Chi-restraints excluded: chain K residue 327 MET Chi-restraints excluded: chain K residue 344 THR Chi-restraints excluded: chain K residue 357 ASN Chi-restraints excluded: chain S residue 190 THR Chi-restraints excluded: chain S residue 295 CYS Chi-restraints excluded: chain S residue 367 ASP Chi-restraints excluded: chain S residue 378 LEU Chi-restraints excluded: chain S residue 391 LEU Chi-restraints excluded: chain S residue 447 GLU Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 148 GLU Chi-restraints excluded: chain N residue 224 ILE Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 285 LEU Chi-restraints excluded: chain N residue 295 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 295 random chunks: chunk 170 optimal weight: 3.9990 chunk 128 optimal weight: 4.9990 chunk 212 optimal weight: 50.0000 chunk 77 optimal weight: 4.9990 chunk 184 optimal weight: 8.9990 chunk 171 optimal weight: 0.8980 chunk 189 optimal weight: 7.9990 chunk 42 optimal weight: 0.7980 chunk 264 optimal weight: 2.9990 chunk 218 optimal weight: 6.9990 chunk 16 optimal weight: 2.9990 overall best weight: 2.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 HIS ** B 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 128 GLN I 100 ASN I 131 GLN I 347 ASN S 8 HIS N 29 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.114151 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3308 r_free = 0.3308 target = 0.087285 restraints weight = 45516.867| |-----------------------------------------------------------------------------| r_work (start): 0.3284 rms_B_bonded: 2.73 r_work: 0.3136 rms_B_bonded: 3.03 restraints_weight: 0.5000 r_work (final): 0.3136 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3151 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3151 r_free = 0.3151 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3151 r_free = 0.3151 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3151 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8191 moved from start: 0.1896 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 24262 Z= 0.199 Angle : 0.598 9.698 32932 Z= 0.303 Chirality : 0.046 0.434 3616 Planarity : 0.004 0.051 4281 Dihedral : 10.033 179.569 3608 Min Nonbonded Distance : 1.801 Molprobity Statistics. All-atom Clashscore : 4.79 Ramachandran Plot: Outliers : 0.20 % Allowed : 3.44 % Favored : 96.36 % Rotamer: Outliers : 2.81 % Allowed : 14.30 % Favored : 82.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.50 (0.15), residues: 2974 helix: 1.81 (0.15), residues: 1234 sheet: -0.12 (0.22), residues: 527 loop : -1.00 (0.17), residues: 1213 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG K 254 TYR 0.034 0.001 TYR E 24 PHE 0.015 0.001 PHE K 221 TRP 0.014 0.001 TRP K 57 HIS 0.005 0.001 HIS A 283 Details of bonding type rmsd covalent geometry : bond 0.00450 (24262) covalent geometry : angle 0.59832 (32932) hydrogen bonds : bond 0.04772 ( 1118) hydrogen bonds : angle 4.25399 ( 3417) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 545 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 481 time to evaluate : 1.124 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 205 ASP cc_start: 0.7520 (t0) cc_final: 0.7295 (t0) REVERT: A 254 GLU cc_start: 0.4147 (mm-30) cc_final: 0.1971 (mm-30) REVERT: A 284 GLU cc_start: 0.7117 (mp0) cc_final: 0.6835 (mt-10) REVERT: A 392 ASP cc_start: 0.8962 (t0) cc_final: 0.8669 (t70) REVERT: A 396 ASP cc_start: 0.8331 (m-30) cc_final: 0.7971 (m-30) REVERT: B 203 ASP cc_start: 0.8194 (t0) cc_final: 0.7913 (t0) REVERT: B 239 CYS cc_start: 0.8766 (m) cc_final: 0.8484 (m) REVERT: B 288 GLU cc_start: 0.8389 (OUTLIER) cc_final: 0.8058 (mp0) REVERT: B 291 GLN cc_start: 0.8268 (tp-100) cc_final: 0.7939 (tp-100) REVERT: B 423 GLN cc_start: 0.8791 (tm-30) cc_final: 0.8563 (tm-30) REVERT: E 33 ASP cc_start: 0.8865 (t0) cc_final: 0.8612 (t0) REVERT: E 117 LEU cc_start: 0.8199 (OUTLIER) cc_final: 0.7961 (tt) REVERT: E 123 ARG cc_start: 0.8828 (ttp-110) cc_final: 0.8407 (ttm-80) REVERT: E 276 ILE cc_start: 0.9210 (tt) cc_final: 0.8973 (tt) REVERT: I 31 ASP cc_start: 0.8230 (t70) cc_final: 0.7931 (t0) REVERT: I 131 GLN cc_start: 0.8238 (OUTLIER) cc_final: 0.7652 (tp40) REVERT: I 147 MET cc_start: 0.8738 (mtp) cc_final: 0.8433 (mtt) REVERT: I 155 ILE cc_start: 0.9028 (mt) cc_final: 0.8708 (mm) REVERT: I 233 MET cc_start: 0.8817 (mtp) cc_final: 0.8585 (mtp) REVERT: K 26 CYS cc_start: 0.8972 (p) cc_final: 0.8410 (m) REVERT: K 30 MET cc_start: 0.7533 (ttm) cc_final: 0.7172 (ttm) REVERT: K 72 GLN cc_start: 0.8536 (tp40) cc_final: 0.8286 (tp40) REVERT: K 74 TYR cc_start: 0.8414 (t80) cc_final: 0.8015 (t80) REVERT: K 83 GLN cc_start: 0.8733 (tp-100) cc_final: 0.8440 (tp-100) REVERT: K 183 LYS cc_start: 0.8954 (ttmt) cc_final: 0.8683 (ttpp) REVERT: K 193 GLN cc_start: 0.8356 (tp40) cc_final: 0.7874 (tp40) REVERT: K 244 ILE cc_start: 0.8351 (mt) cc_final: 0.8074 (mt) REVERT: K 288 MET cc_start: 0.8593 (tmm) cc_final: 0.8050 (ttp) REVERT: K 317 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7551 (tp30) REVERT: K 327 MET cc_start: 0.8560 (OUTLIER) cc_final: 0.7819 (tpp) REVERT: K 341 THR cc_start: 0.9235 (m) cc_final: 0.8839 (p) REVERT: S 69 ASP cc_start: 0.8171 (t0) cc_final: 0.7701 (t0) REVERT: S 76 ASP cc_start: 0.8312 (m-30) cc_final: 0.8072 (m-30) REVERT: S 154 MET cc_start: 0.9127 (mmm) cc_final: 0.8889 (mmm) REVERT: S 220 GLU cc_start: 0.8640 (mm-30) cc_final: 0.8235 (tp30) REVERT: S 228 ASN cc_start: 0.9120 (m-40) cc_final: 0.8791 (m-40) REVERT: S 259 LEU cc_start: 0.8838 (mp) cc_final: 0.8587 (mp) REVERT: S 326 LYS cc_start: 0.8926 (pptt) cc_final: 0.8711 (pttm) REVERT: S 411 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7697 (mm-30) REVERT: S 413 MET cc_start: 0.8441 (mtp) cc_final: 0.8171 (mmm) REVERT: S 433 GLU cc_start: 0.8761 (tp30) cc_final: 0.8527 (tp30) REVERT: N 20 MET cc_start: 0.8560 (mtm) cc_final: 0.8026 (mtm) REVERT: N 180 ASP cc_start: 0.8089 (t0) cc_final: 0.7820 (t0) REVERT: N 217 SER cc_start: 0.8922 (p) cc_final: 0.8662 (p) REVERT: N 248 ASP cc_start: 0.8298 (t0) cc_final: 0.7558 (t0) REVERT: N 282 ILE cc_start: 0.8739 (pt) cc_final: 0.8449 (mt) REVERT: N 295 ASN cc_start: 0.7148 (OUTLIER) cc_final: 0.6859 (p0) REVERT: N 346 ARG cc_start: 0.8911 (mtp85) cc_final: 0.8140 (mtp85) outliers start: 64 outliers final: 40 residues processed: 516 average time/residue: 0.1777 time to fit residues: 142.9222 Evaluate side-chains 502 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 457 time to evaluate : 0.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ARG Chi-restraints excluded: chain A residue 137 VAL Chi-restraints excluded: chain A residue 170 SER Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 286 LEU Chi-restraints excluded: chain A residue 337 THR Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 170 MET Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 312 THR Chi-restraints excluded: chain B residue 413 SER Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 191 THR Chi-restraints excluded: chain E residue 295 CYS Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain E residue 381 THR Chi-restraints excluded: chain I residue 131 GLN Chi-restraints excluded: chain I residue 218 THR Chi-restraints excluded: chain I residue 282 ARG Chi-restraints excluded: chain I residue 321 MET Chi-restraints excluded: chain I residue 413 SER Chi-restraints excluded: chain K residue 127 PHE Chi-restraints excluded: chain K residue 165 ASN Chi-restraints excluded: chain K residue 188 SER Chi-restraints excluded: chain K residue 283 SER Chi-restraints excluded: chain K residue 296 LYS Chi-restraints excluded: chain K residue 327 MET Chi-restraints excluded: chain K residue 335 ASP Chi-restraints excluded: chain K residue 357 ASN Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 295 CYS Chi-restraints excluded: chain S residue 337 THR Chi-restraints excluded: chain S residue 367 ASP Chi-restraints excluded: chain S residue 378 LEU Chi-restraints excluded: chain S residue 381 THR Chi-restraints excluded: chain S residue 391 LEU Chi-restraints excluded: chain S residue 447 GLU Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 148 GLU Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 285 LEU Chi-restraints excluded: chain N residue 295 ASN Chi-restraints excluded: chain N residue 328 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 295 random chunks: chunk 54 optimal weight: 3.9990 chunk 79 optimal weight: 2.9990 chunk 177 optimal weight: 0.7980 chunk 104 optimal weight: 2.9990 chunk 1 optimal weight: 5.9990 chunk 47 optimal weight: 2.9990 chunk 193 optimal weight: 9.9990 chunk 100 optimal weight: 5.9990 chunk 113 optimal weight: 0.7980 chunk 14 optimal weight: 4.9990 chunk 196 optimal weight: 0.9980 overall best weight: 1.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 HIS B 245 GLN B 332 ASN B 347 ASN E 128 GLN I 100 ASN K 83 GLN K 115 GLN S 176 GLN N 29 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3819 r_free = 0.3819 target = 0.115623 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3330 r_free = 0.3330 target = 0.088867 restraints weight = 43921.518| |-----------------------------------------------------------------------------| r_work (start): 0.3318 rms_B_bonded: 2.68 r_work: 0.3173 rms_B_bonded: 2.97 restraints_weight: 0.5000 r_work (final): 0.3173 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3179 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3179 r_free = 0.3179 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3179 r_free = 0.3179 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.37 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3179 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.2109 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 24262 Z= 0.161 Angle : 0.576 9.084 32932 Z= 0.291 Chirality : 0.044 0.330 3616 Planarity : 0.004 0.050 4281 Dihedral : 9.643 179.098 3608 Min Nonbonded Distance : 1.839 Molprobity Statistics. All-atom Clashscore : 5.26 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.27 % Favored : 96.59 % Rotamer: Outliers : 2.97 % Allowed : 15.67 % Favored : 81.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.61 (0.15), residues: 2974 helix: 1.93 (0.15), residues: 1241 sheet: -0.04 (0.22), residues: 530 loop : -1.01 (0.17), residues: 1203 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 282 TYR 0.026 0.001 TYR E 24 PHE 0.012 0.001 PHE N 15 TRP 0.011 0.001 TRP K 57 HIS 0.004 0.001 HIS E 192 Details of bonding type rmsd covalent geometry : bond 0.00364 (24262) covalent geometry : angle 0.57619 (32932) hydrogen bonds : bond 0.04428 ( 1118) hydrogen bonds : angle 4.14400 ( 3417) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 551 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 483 time to evaluate : 0.991 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 69 ASP cc_start: 0.8251 (t0) cc_final: 0.7915 (t0) REVERT: A 205 ASP cc_start: 0.7485 (t0) cc_final: 0.7273 (t0) REVERT: A 254 GLU cc_start: 0.4111 (mm-30) cc_final: 0.1575 (mm-30) REVERT: A 284 GLU cc_start: 0.7099 (mp0) cc_final: 0.6769 (mt-10) REVERT: B 203 ASP cc_start: 0.8171 (t0) cc_final: 0.7922 (t0) REVERT: B 239 CYS cc_start: 0.8714 (m) cc_final: 0.8420 (m) REVERT: B 288 GLU cc_start: 0.8351 (OUTLIER) cc_final: 0.8006 (mp0) REVERT: B 291 GLN cc_start: 0.8287 (tp-100) cc_final: 0.7955 (tp-100) REVERT: B 293 MET cc_start: 0.9045 (ttm) cc_final: 0.8808 (ttm) REVERT: B 423 GLN cc_start: 0.8805 (tm-30) cc_final: 0.8534 (tm-30) REVERT: E 117 LEU cc_start: 0.8192 (OUTLIER) cc_final: 0.7943 (tt) REVERT: E 123 ARG cc_start: 0.8797 (ttp-110) cc_final: 0.8226 (ttm-80) REVERT: E 276 ILE cc_start: 0.9224 (tt) cc_final: 0.8975 (tt) REVERT: E 411 GLU cc_start: 0.8252 (mm-30) cc_final: 0.8045 (mm-30) REVERT: I 31 ASP cc_start: 0.8245 (t70) cc_final: 0.7936 (t0) REVERT: I 67 ASP cc_start: 0.8059 (t70) cc_final: 0.7838 (t70) REVERT: I 131 GLN cc_start: 0.8443 (OUTLIER) cc_final: 0.7633 (tp40) REVERT: I 147 MET cc_start: 0.8698 (mtp) cc_final: 0.8376 (mtt) REVERT: I 155 ILE cc_start: 0.9036 (mt) cc_final: 0.8732 (mm) REVERT: I 230 SER cc_start: 0.8901 (m) cc_final: 0.8646 (t) REVERT: I 284 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8960 (tt) REVERT: I 374 ILE cc_start: 0.9364 (tp) cc_final: 0.9047 (tt) REVERT: K 26 CYS cc_start: 0.8936 (p) cc_final: 0.8427 (m) REVERT: K 30 MET cc_start: 0.7516 (ttm) cc_final: 0.7051 (ttm) REVERT: K 72 GLN cc_start: 0.8598 (tp40) cc_final: 0.8202 (tp40) REVERT: K 74 TYR cc_start: 0.8246 (t80) cc_final: 0.8014 (t80) REVERT: K 83 GLN cc_start: 0.8732 (tp40) cc_final: 0.8329 (tp-100) REVERT: K 183 LYS cc_start: 0.8922 (ttmt) cc_final: 0.8675 (ttpp) REVERT: K 193 GLN cc_start: 0.8047 (tp40) cc_final: 0.7815 (tp40) REVERT: K 223 ILE cc_start: 0.8027 (OUTLIER) cc_final: 0.7666 (pt) REVERT: K 244 ILE cc_start: 0.8182 (mt) cc_final: 0.7963 (mt) REVERT: K 266 LYS cc_start: 0.9067 (mtpt) cc_final: 0.8783 (mmmm) REVERT: K 288 MET cc_start: 0.8612 (tmm) cc_final: 0.8245 (ttp) REVERT: K 289 ASP cc_start: 0.7630 (OUTLIER) cc_final: 0.7105 (t0) REVERT: K 317 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7530 (tp30) REVERT: K 327 MET cc_start: 0.8553 (OUTLIER) cc_final: 0.7787 (tpp) REVERT: K 341 THR cc_start: 0.9111 (m) cc_final: 0.8792 (p) REVERT: S 69 ASP cc_start: 0.8102 (t0) cc_final: 0.7630 (t0) REVERT: S 76 ASP cc_start: 0.8248 (m-30) cc_final: 0.7995 (m-30) REVERT: S 121 ARG cc_start: 0.6628 (ttt-90) cc_final: 0.6384 (tpt-90) REVERT: S 213 CYS cc_start: 0.8629 (m) cc_final: 0.8204 (m) REVERT: S 220 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8203 (tp30) REVERT: S 228 ASN cc_start: 0.9114 (m-40) cc_final: 0.8813 (m-40) REVERT: S 259 LEU cc_start: 0.8806 (mp) cc_final: 0.8554 (mp) REVERT: S 279 GLU cc_start: 0.8450 (tp30) cc_final: 0.7888 (tp30) REVERT: S 326 LYS cc_start: 0.8923 (pptt) cc_final: 0.8714 (pttm) REVERT: S 411 GLU cc_start: 0.8145 (mm-30) cc_final: 0.7698 (mm-30) REVERT: S 414 GLU cc_start: 0.7375 (pt0) cc_final: 0.7116 (mt-10) REVERT: S 433 GLU cc_start: 0.8810 (tp30) cc_final: 0.8548 (tp30) REVERT: N 15 PHE cc_start: 0.8251 (m-80) cc_final: 0.7774 (m-80) REVERT: N 19 GLU cc_start: 0.5916 (mt-10) cc_final: 0.5583 (mt-10) REVERT: N 20 MET cc_start: 0.8562 (mtm) cc_final: 0.8000 (mtm) REVERT: N 180 ASP cc_start: 0.8008 (t0) cc_final: 0.7758 (t0) REVERT: N 217 SER cc_start: 0.8909 (p) cc_final: 0.8674 (p) REVERT: N 248 ASP cc_start: 0.8297 (t0) cc_final: 0.7482 (t0) REVERT: N 285 LEU cc_start: 0.9306 (OUTLIER) cc_final: 0.9040 (mp) REVERT: N 346 ARG cc_start: 0.8823 (mtp85) cc_final: 0.8156 (mtp85) outliers start: 68 outliers final: 50 residues processed: 521 average time/residue: 0.1702 time to fit residues: 139.5299 Evaluate side-chains 518 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 460 time to evaluate : 0.972 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ARG Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 170 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 286 LEU Chi-restraints excluded: chain A residue 337 THR Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain A residue 391 LEU Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 170 MET Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 296 SER Chi-restraints excluded: chain B residue 312 THR Chi-restraints excluded: chain B residue 413 SER Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 191 THR Chi-restraints excluded: chain E residue 250 VAL Chi-restraints excluded: chain E residue 295 CYS Chi-restraints excluded: chain E residue 324 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain I residue 75 SER Chi-restraints excluded: chain I residue 100 ASN Chi-restraints excluded: chain I residue 131 GLN Chi-restraints excluded: chain I residue 218 THR Chi-restraints excluded: chain I residue 282 ARG Chi-restraints excluded: chain I residue 284 LEU Chi-restraints excluded: chain I residue 321 MET Chi-restraints excluded: chain I residue 381 ILE Chi-restraints excluded: chain I residue 413 SER Chi-restraints excluded: chain K residue 76 ASP Chi-restraints excluded: chain K residue 87 GLU Chi-restraints excluded: chain K residue 127 PHE Chi-restraints excluded: chain K residue 188 SER Chi-restraints excluded: chain K residue 223 ILE Chi-restraints excluded: chain K residue 253 GLU Chi-restraints excluded: chain K residue 289 ASP Chi-restraints excluded: chain K residue 296 LYS Chi-restraints excluded: chain K residue 327 MET Chi-restraints excluded: chain K residue 357 ASN Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 179 THR Chi-restraints excluded: chain S residue 193 THR Chi-restraints excluded: chain S residue 295 CYS Chi-restraints excluded: chain S residue 337 THR Chi-restraints excluded: chain S residue 378 LEU Chi-restraints excluded: chain S residue 391 LEU Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 148 GLU Chi-restraints excluded: chain N residue 224 ILE Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 285 LEU Chi-restraints excluded: chain N residue 295 ASN Chi-restraints excluded: chain N residue 328 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 295 random chunks: chunk 275 optimal weight: 6.9990 chunk 133 optimal weight: 4.9990 chunk 77 optimal weight: 2.9990 chunk 216 optimal weight: 6.9990 chunk 98 optimal weight: 0.9990 chunk 165 optimal weight: 0.8980 chunk 92 optimal weight: 0.0870 chunk 249 optimal weight: 0.8980 chunk 167 optimal weight: 2.9990 chunk 162 optimal weight: 5.9990 chunk 76 optimal weight: 0.0770 overall best weight: 0.5918 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 HIS B 347 ASN I 99 ASN I 100 ASN I 131 GLN K 115 GLN ** K 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 230 HIS K 366 ASN S 197 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.119866 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3385 r_free = 0.3385 target = 0.093042 restraints weight = 40775.878| |-----------------------------------------------------------------------------| r_work (start): 0.3363 rms_B_bonded: 2.59 r_work: 0.3229 rms_B_bonded: 2.89 restraints_weight: 0.5000 r_work: 0.3067 rms_B_bonded: 4.95 restraints_weight: 0.2500 r_work (final): 0.3067 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3074 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3074 r_free = 0.3074 target_work(ls_wunit_k1) = 0.073 | | occupancies: max = 1.00 min = 0.37 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3074 r_free = 0.3074 target_work(ls_wunit_k1) = 0.073 | | occupancies: max = 1.00 min = 0.37 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3074 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8241 moved from start: 0.2301 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 24262 Z= 0.105 Angle : 0.542 7.412 32932 Z= 0.273 Chirality : 0.042 0.242 3616 Planarity : 0.004 0.047 4281 Dihedral : 9.117 178.785 3605 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 5.17 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.31 % Favored : 96.56 % Rotamer: Outliers : 3.09 % Allowed : 15.98 % Favored : 80.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.74 (0.16), residues: 2974 helix: 2.02 (0.15), residues: 1247 sheet: 0.07 (0.22), residues: 535 loop : -0.96 (0.17), residues: 1192 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG B 282 TYR 0.029 0.001 TYR E 24 PHE 0.014 0.001 PHE K 127 TRP 0.010 0.001 TRP I 101 HIS 0.004 0.001 HIS K 84 Details of bonding type rmsd covalent geometry : bond 0.00226 (24262) covalent geometry : angle 0.54174 (32932) hydrogen bonds : bond 0.03656 ( 1118) hydrogen bonds : angle 3.98636 ( 3417) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 578 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 507 time to evaluate : 0.981 Fit side-chains revert: symmetry clash REVERT: A 69 ASP cc_start: 0.8392 (t0) cc_final: 0.7995 (t0) REVERT: A 154 MET cc_start: 0.8859 (mmm) cc_final: 0.8060 (mmm) REVERT: A 196 GLU cc_start: 0.8982 (tp30) cc_final: 0.8622 (tt0) REVERT: A 254 GLU cc_start: 0.4214 (mm-30) cc_final: 0.1897 (mm-30) REVERT: A 284 GLU cc_start: 0.7349 (mp0) cc_final: 0.6990 (mt-10) REVERT: B 203 ASP cc_start: 0.8321 (t0) cc_final: 0.8087 (t0) REVERT: B 239 CYS cc_start: 0.8722 (m) cc_final: 0.8482 (m) REVERT: B 288 GLU cc_start: 0.8484 (OUTLIER) cc_final: 0.8072 (mp0) REVERT: B 291 GLN cc_start: 0.8453 (tp-100) cc_final: 0.8115 (tp-100) REVERT: B 331 LEU cc_start: 0.8576 (OUTLIER) cc_final: 0.8371 (tt) REVERT: B 423 GLN cc_start: 0.8858 (tm-30) cc_final: 0.8586 (tm-30) REVERT: E 123 ARG cc_start: 0.8945 (ttp-110) cc_final: 0.8376 (ttm-80) REVERT: E 276 ILE cc_start: 0.9293 (tt) cc_final: 0.9030 (tt) REVERT: E 438 ASP cc_start: 0.8490 (p0) cc_final: 0.8236 (p0) REVERT: I 31 ASP cc_start: 0.8443 (t70) cc_final: 0.8105 (t0) REVERT: I 131 GLN cc_start: 0.8369 (OUTLIER) cc_final: 0.7631 (tp40) REVERT: I 155 ILE cc_start: 0.9101 (mt) cc_final: 0.8836 (mm) REVERT: I 230 SER cc_start: 0.8905 (m) cc_final: 0.8667 (t) REVERT: I 374 ILE cc_start: 0.9342 (tp) cc_final: 0.9076 (tt) REVERT: K 26 CYS cc_start: 0.9009 (p) cc_final: 0.8556 (m) REVERT: K 30 MET cc_start: 0.7598 (ttm) cc_final: 0.6994 (ttm) REVERT: K 54 TYR cc_start: 0.8308 (m-80) cc_final: 0.8072 (m-10) REVERT: K 72 GLN cc_start: 0.8564 (tp40) cc_final: 0.8093 (tp40) REVERT: K 74 TYR cc_start: 0.8471 (t80) cc_final: 0.8100 (t80) REVERT: K 83 GLN cc_start: 0.8756 (tp40) cc_final: 0.8345 (tp-100) REVERT: K 87 GLU cc_start: 0.8217 (OUTLIER) cc_final: 0.7973 (mm-30) REVERT: K 112 GLU cc_start: 0.8225 (mp0) cc_final: 0.7860 (mp0) REVERT: K 147 MET cc_start: 0.8816 (ppp) cc_final: 0.8263 (ppp) REVERT: K 183 LYS cc_start: 0.8976 (ttmt) cc_final: 0.8658 (ttpp) REVERT: K 193 GLN cc_start: 0.7969 (tp40) cc_final: 0.7692 (tm-30) REVERT: K 223 ILE cc_start: 0.8190 (OUTLIER) cc_final: 0.7809 (pt) REVERT: K 244 ILE cc_start: 0.8224 (mt) cc_final: 0.8012 (mt) REVERT: K 266 LYS cc_start: 0.9060 (mtpt) cc_final: 0.8765 (mmmm) REVERT: K 287 GLU cc_start: 0.9021 (tm-30) cc_final: 0.8597 (tp30) REVERT: K 288 MET cc_start: 0.8853 (tmm) cc_final: 0.8563 (ttp) REVERT: K 317 GLU cc_start: 0.8341 (mm-30) cc_final: 0.7919 (tp30) REVERT: K 327 MET cc_start: 0.8664 (OUTLIER) cc_final: 0.7990 (tpp) REVERT: K 341 THR cc_start: 0.9113 (m) cc_final: 0.8876 (p) REVERT: S 69 ASP cc_start: 0.8228 (t0) cc_final: 0.7719 (t0) REVERT: S 76 ASP cc_start: 0.8311 (m-30) cc_final: 0.8082 (m-30) REVERT: S 121 ARG cc_start: 0.6621 (ttt-90) cc_final: 0.6261 (tpt-90) REVERT: S 154 MET cc_start: 0.9118 (mmm) cc_final: 0.8813 (mmm) REVERT: S 161 TYR cc_start: 0.8856 (m-80) cc_final: 0.8553 (m-80) REVERT: S 228 ASN cc_start: 0.9187 (m-40) cc_final: 0.8902 (m-40) REVERT: S 259 LEU cc_start: 0.8897 (mp) cc_final: 0.8667 (mp) REVERT: S 279 GLU cc_start: 0.8641 (tp30) cc_final: 0.8032 (tp30) REVERT: S 326 LYS cc_start: 0.9004 (pptt) cc_final: 0.8756 (pttp) REVERT: S 411 GLU cc_start: 0.8261 (mm-30) cc_final: 0.7867 (mm-30) REVERT: S 413 MET cc_start: 0.8484 (tpp) cc_final: 0.8238 (mmm) REVERT: S 414 GLU cc_start: 0.7253 (pt0) cc_final: 0.6973 (mt-10) REVERT: N 13 ARG cc_start: 0.7315 (ttp80) cc_final: 0.7096 (ttp80) REVERT: N 19 GLU cc_start: 0.5814 (mt-10) cc_final: 0.5560 (mt-10) REVERT: N 20 MET cc_start: 0.8640 (mtm) cc_final: 0.8273 (mtm) REVERT: N 59 HIS cc_start: 0.7713 (t-170) cc_final: 0.7490 (t70) REVERT: N 148 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.8098 (tt0) REVERT: N 180 ASP cc_start: 0.8219 (t0) cc_final: 0.7931 (t0) REVERT: N 217 SER cc_start: 0.8978 (p) cc_final: 0.8440 (p) REVERT: N 248 ASP cc_start: 0.8329 (t0) cc_final: 0.7530 (t0) REVERT: N 264 ARG cc_start: 0.8205 (mpt180) cc_final: 0.7895 (mpt-90) REVERT: N 285 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.9110 (mp) REVERT: N 319 LEU cc_start: 0.9202 (mt) cc_final: 0.8944 (mm) REVERT: N 346 ARG cc_start: 0.8930 (mtp85) cc_final: 0.8203 (mtp85) outliers start: 71 outliers final: 39 residues processed: 543 average time/residue: 0.1761 time to fit residues: 148.3468 Evaluate side-chains 525 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 478 time to evaluate : 1.051 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ARG Chi-restraints excluded: chain A residue 170 SER Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 286 LEU Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 147 MET Chi-restraints excluded: chain B residue 170 MET Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 331 LEU Chi-restraints excluded: chain B residue 413 SER Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 171 ILE Chi-restraints excluded: chain E residue 191 THR Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain E residue 295 CYS Chi-restraints excluded: chain E residue 324 VAL Chi-restraints excluded: chain I residue 100 ASN Chi-restraints excluded: chain I residue 131 GLN Chi-restraints excluded: chain I residue 153 SER Chi-restraints excluded: chain I residue 321 MET Chi-restraints excluded: chain K residue 76 ASP Chi-restraints excluded: chain K residue 87 GLU Chi-restraints excluded: chain K residue 127 PHE Chi-restraints excluded: chain K residue 223 ILE Chi-restraints excluded: chain K residue 253 GLU Chi-restraints excluded: chain K residue 283 SER Chi-restraints excluded: chain K residue 296 LYS Chi-restraints excluded: chain K residue 327 MET Chi-restraints excluded: chain K residue 335 ASP Chi-restraints excluded: chain K residue 357 ASN Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 179 THR Chi-restraints excluded: chain S residue 203 MET Chi-restraints excluded: chain S residue 295 CYS Chi-restraints excluded: chain S residue 337 THR Chi-restraints excluded: chain S residue 384 ILE Chi-restraints excluded: chain S residue 391 LEU Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 148 GLU Chi-restraints excluded: chain N residue 224 ILE Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 285 LEU Chi-restraints excluded: chain N residue 295 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 295 random chunks: chunk 168 optimal weight: 4.9990 chunk 158 optimal weight: 3.9990 chunk 54 optimal weight: 5.9990 chunk 53 optimal weight: 0.2980 chunk 174 optimal weight: 0.9980 chunk 258 optimal weight: 20.0000 chunk 98 optimal weight: 0.9980 chunk 257 optimal weight: 9.9990 chunk 122 optimal weight: 0.1980 chunk 153 optimal weight: 0.0570 chunk 147 optimal weight: 0.9980 overall best weight: 0.5098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 332 ASN B 347 ASN I 100 ASN I 131 GLN ** K 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3872 r_free = 0.3872 target = 0.120293 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.093324 restraints weight = 41385.241| |-----------------------------------------------------------------------------| r_work (start): 0.3380 rms_B_bonded: 2.62 r_work: 0.3244 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.3082 rms_B_bonded: 5.00 restraints_weight: 0.2500 r_work (final): 0.3082 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3076 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3076 r_free = 0.3076 target_work(ls_wunit_k1) = 0.073 | | occupancies: max = 1.00 min = 0.37 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3076 r_free = 0.3076 target_work(ls_wunit_k1) = 0.073 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3076 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8234 moved from start: 0.2450 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 24262 Z= 0.104 Angle : 0.543 8.866 32932 Z= 0.272 Chirality : 0.042 0.239 3616 Planarity : 0.004 0.046 4281 Dihedral : 8.966 178.399 3605 Min Nonbonded Distance : 1.918 Molprobity Statistics. All-atom Clashscore : 5.69 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.34 % Favored : 96.56 % Rotamer: Outliers : 2.77 % Allowed : 17.08 % Favored : 80.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.82 (0.16), residues: 2974 helix: 2.10 (0.15), residues: 1247 sheet: 0.10 (0.22), residues: 537 loop : -0.94 (0.17), residues: 1190 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG B 282 TYR 0.030 0.001 TYR E 24 PHE 0.026 0.001 PHE S 395 TRP 0.009 0.001 TRP B 344 HIS 0.003 0.001 HIS K 84 Details of bonding type rmsd covalent geometry : bond 0.00226 (24262) covalent geometry : angle 0.54336 (32932) hydrogen bonds : bond 0.03580 ( 1118) hydrogen bonds : angle 3.95070 ( 3417) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 557 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 494 time to evaluate : 0.935 Fit side-chains revert: symmetry clash REVERT: A 196 GLU cc_start: 0.9006 (tp30) cc_final: 0.8649 (tt0) REVERT: A 254 GLU cc_start: 0.4198 (mm-30) cc_final: 0.1931 (mm-30) REVERT: A 284 GLU cc_start: 0.7396 (mp0) cc_final: 0.6976 (mt-10) REVERT: A 432 TYR cc_start: 0.9151 (OUTLIER) cc_final: 0.7015 (t80) REVERT: B 117 LEU cc_start: 0.8578 (OUTLIER) cc_final: 0.8344 (mm) REVERT: B 166 THR cc_start: 0.9208 (OUTLIER) cc_final: 0.8793 (p) REVERT: B 203 ASP cc_start: 0.8295 (t0) cc_final: 0.8027 (t0) REVERT: B 239 CYS cc_start: 0.8686 (m) cc_final: 0.8435 (m) REVERT: B 288 GLU cc_start: 0.8484 (OUTLIER) cc_final: 0.8069 (mp0) REVERT: B 291 GLN cc_start: 0.8463 (tp-100) cc_final: 0.8121 (tp-100) REVERT: B 293 MET cc_start: 0.9047 (ttm) cc_final: 0.8828 (mtp) REVERT: B 423 GLN cc_start: 0.8796 (tm-30) cc_final: 0.8524 (tm-30) REVERT: E 123 ARG cc_start: 0.8893 (ttp-110) cc_final: 0.8305 (ttm-80) REVERT: E 276 ILE cc_start: 0.9326 (tt) cc_final: 0.9044 (tt) REVERT: E 322 ASP cc_start: 0.8942 (t0) cc_final: 0.8600 (t0) REVERT: I 31 ASP cc_start: 0.8440 (t70) cc_final: 0.8092 (t0) REVERT: I 69 GLU cc_start: 0.8351 (tp30) cc_final: 0.8085 (tt0) REVERT: I 100 ASN cc_start: 0.9127 (OUTLIER) cc_final: 0.8761 (m110) REVERT: I 131 GLN cc_start: 0.8336 (tt0) cc_final: 0.7716 (tp40) REVERT: I 155 ILE cc_start: 0.9069 (mt) cc_final: 0.8824 (mm) REVERT: I 230 SER cc_start: 0.8889 (m) cc_final: 0.8645 (t) REVERT: I 374 ILE cc_start: 0.9335 (tp) cc_final: 0.9077 (tt) REVERT: I 385 PHE cc_start: 0.8956 (t80) cc_final: 0.8600 (t80) REVERT: K 26 CYS cc_start: 0.8972 (p) cc_final: 0.8559 (m) REVERT: K 54 TYR cc_start: 0.8124 (m-80) cc_final: 0.7922 (m-10) REVERT: K 72 GLN cc_start: 0.8557 (tp40) cc_final: 0.8075 (tp40) REVERT: K 74 TYR cc_start: 0.8499 (t80) cc_final: 0.8125 (t80) REVERT: K 83 GLN cc_start: 0.8777 (tp40) cc_final: 0.8452 (tp-100) REVERT: K 87 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.7976 (mm-30) REVERT: K 147 MET cc_start: 0.8778 (ppp) cc_final: 0.8255 (ppp) REVERT: K 184 LEU cc_start: 0.8340 (OUTLIER) cc_final: 0.8139 (mm) REVERT: K 244 ILE cc_start: 0.8219 (mt) cc_final: 0.7948 (mt) REVERT: K 266 LYS cc_start: 0.9052 (mtpt) cc_final: 0.8756 (mmmm) REVERT: K 287 GLU cc_start: 0.8979 (tm-30) cc_final: 0.8536 (tp30) REVERT: K 288 MET cc_start: 0.8846 (tmm) cc_final: 0.8575 (ttp) REVERT: K 317 GLU cc_start: 0.8375 (mm-30) cc_final: 0.7960 (tp30) REVERT: K 327 MET cc_start: 0.8648 (OUTLIER) cc_final: 0.8091 (tpp) REVERT: K 341 THR cc_start: 0.9071 (m) cc_final: 0.8863 (p) REVERT: S 69 ASP cc_start: 0.8204 (t0) cc_final: 0.7706 (t0) REVERT: S 98 ASP cc_start: 0.8274 (p0) cc_final: 0.7856 (t0) REVERT: S 120 ASP cc_start: 0.8638 (t0) cc_final: 0.8219 (t0) REVERT: S 121 ARG cc_start: 0.6536 (ttt-90) cc_final: 0.6159 (tpt-90) REVERT: S 154 MET cc_start: 0.9155 (mmm) cc_final: 0.8872 (mmm) REVERT: S 161 TYR cc_start: 0.8841 (m-80) cc_final: 0.8605 (m-80) REVERT: S 259 LEU cc_start: 0.8887 (mp) cc_final: 0.8649 (mp) REVERT: S 279 GLU cc_start: 0.8706 (tp30) cc_final: 0.8133 (tp30) REVERT: S 326 LYS cc_start: 0.9001 (pptt) cc_final: 0.8751 (pttp) REVERT: S 358 GLN cc_start: 0.8761 (tp40) cc_final: 0.8434 (tp-100) REVERT: S 378 LEU cc_start: 0.8649 (mp) cc_final: 0.8410 (mm) REVERT: S 411 GLU cc_start: 0.8183 (mm-30) cc_final: 0.7815 (mm-30) REVERT: S 433 GLU cc_start: 0.8900 (tp30) cc_final: 0.8679 (tp30) REVERT: N 20 MET cc_start: 0.8707 (mtm) cc_final: 0.8330 (mtm) REVERT: N 59 HIS cc_start: 0.7661 (t-170) cc_final: 0.7447 (t70) REVERT: N 72 GLN cc_start: 0.7467 (tp-100) cc_final: 0.7138 (tp-100) REVERT: N 81 MET cc_start: 0.7412 (mmt) cc_final: 0.7060 (mmm) REVERT: N 148 GLU cc_start: 0.8325 (OUTLIER) cc_final: 0.8043 (tt0) REVERT: N 180 ASP cc_start: 0.8273 (t0) cc_final: 0.7986 (t0) REVERT: N 217 SER cc_start: 0.8952 (p) cc_final: 0.8388 (p) REVERT: N 248 ASP cc_start: 0.8329 (t0) cc_final: 0.7600 (t0) REVERT: N 285 LEU cc_start: 0.9309 (OUTLIER) cc_final: 0.9081 (mp) REVERT: N 319 LEU cc_start: 0.9191 (mt) cc_final: 0.8946 (mm) REVERT: N 346 ARG cc_start: 0.8873 (mtp85) cc_final: 0.8185 (mtp85) outliers start: 63 outliers final: 38 residues processed: 529 average time/residue: 0.1579 time to fit residues: 130.1790 Evaluate side-chains 530 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 482 time to evaluate : 0.727 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ARG Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 170 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 286 LEU Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain A residue 432 TYR Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 147 MET Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 170 MET Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 312 THR Chi-restraints excluded: chain E residue 191 THR Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain E residue 295 CYS Chi-restraints excluded: chain E residue 324 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 100 ASN Chi-restraints excluded: chain I residue 153 SER Chi-restraints excluded: chain I residue 321 MET Chi-restraints excluded: chain K residue 59 HIS Chi-restraints excluded: chain K residue 76 ASP Chi-restraints excluded: chain K residue 87 GLU Chi-restraints excluded: chain K residue 119 ILE Chi-restraints excluded: chain K residue 127 PHE Chi-restraints excluded: chain K residue 184 LEU Chi-restraints excluded: chain K residue 224 ILE Chi-restraints excluded: chain K residue 253 GLU Chi-restraints excluded: chain K residue 327 MET Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 92 LEU Chi-restraints excluded: chain S residue 179 THR Chi-restraints excluded: chain S residue 203 MET Chi-restraints excluded: chain S residue 295 CYS Chi-restraints excluded: chain S residue 337 THR Chi-restraints excluded: chain S residue 391 LEU Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 148 GLU Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 285 LEU Chi-restraints excluded: chain N residue 295 ASN Chi-restraints excluded: chain N residue 328 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 295 random chunks: chunk 246 optimal weight: 4.9990 chunk 73 optimal weight: 1.9990 chunk 148 optimal weight: 1.9990 chunk 146 optimal weight: 2.9990 chunk 154 optimal weight: 3.9990 chunk 237 optimal weight: 4.9990 chunk 85 optimal weight: 0.8980 chunk 230 optimal weight: 30.0000 chunk 20 optimal weight: 1.9990 chunk 6 optimal weight: 1.9990 chunk 32 optimal weight: 0.8980 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 216 ASN ** B 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 HIS B 347 ASN I 100 ASN I 131 GLN ** K 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 121 GLN ** 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 = 0.3839 r_free = 0.3839 target = 0.118021 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3335 r_free = 0.3335 target = 0.090035 restraints weight = 60256.355| |-----------------------------------------------------------------------------| r_work (start): 0.3299 rms_B_bonded: 3.22 r_work: 0.3136 rms_B_bonded: 3.48 restraints_weight: 0.5000 r_work (final): 0.3136 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3143 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3143 r_free = 0.3143 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3143 r_free = 0.3143 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3143 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8190 moved from start: 0.2537 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 24262 Z= 0.151 Angle : 0.577 11.479 32932 Z= 0.289 Chirality : 0.043 0.240 3616 Planarity : 0.004 0.047 4281 Dihedral : 8.948 177.645 3601 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 6.01 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.54 % Favored : 96.36 % Rotamer: Outliers : 2.89 % Allowed : 17.43 % Favored : 79.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.80 (0.16), residues: 2974 helix: 2.08 (0.15), residues: 1248 sheet: 0.14 (0.22), residues: 545 loop : -0.98 (0.17), residues: 1181 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG S 402 TYR 0.030 0.001 TYR E 24 PHE 0.022 0.001 PHE S 395 TRP 0.011 0.001 TRP I 344 HIS 0.004 0.001 HIS A 88 Details of bonding type rmsd covalent geometry : bond 0.00345 (24262) covalent geometry : angle 0.57714 (32932) hydrogen bonds : bond 0.03976 ( 1118) hydrogen bonds : angle 3.96833 ( 3417) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 555 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 489 time to evaluate : 0.855 Fit side-chains revert: symmetry clash REVERT: A 69 ASP cc_start: 0.8346 (t0) cc_final: 0.8035 (t0) REVERT: A 154 MET cc_start: 0.8750 (mmm) cc_final: 0.8014 (mmm) REVERT: A 196 GLU cc_start: 0.8852 (tp30) cc_final: 0.8502 (tt0) REVERT: A 254 GLU cc_start: 0.4183 (mm-30) cc_final: 0.1734 (mm-30) REVERT: A 284 GLU cc_start: 0.7226 (mp0) cc_final: 0.6864 (mt-10) REVERT: A 396 ASP cc_start: 0.8349 (m-30) cc_final: 0.8059 (m-30) REVERT: A 432 TYR cc_start: 0.9163 (OUTLIER) cc_final: 0.6814 (t80) REVERT: B 166 THR cc_start: 0.9173 (OUTLIER) cc_final: 0.8762 (p) REVERT: B 239 CYS cc_start: 0.8635 (m) cc_final: 0.8363 (m) REVERT: B 288 GLU cc_start: 0.8386 (OUTLIER) cc_final: 0.7952 (mp0) REVERT: B 291 GLN cc_start: 0.8341 (tp-100) cc_final: 0.7987 (tp-100) REVERT: B 293 MET cc_start: 0.9091 (ttm) cc_final: 0.8860 (mtp) REVERT: B 412 GLU cc_start: 0.8786 (tt0) cc_final: 0.8008 (tm-30) REVERT: B 423 GLN cc_start: 0.8853 (tm-30) cc_final: 0.8541 (tm-30) REVERT: E 123 ARG cc_start: 0.8807 (ttp-110) cc_final: 0.8284 (ttm-80) REVERT: E 276 ILE cc_start: 0.9300 (tt) cc_final: 0.8977 (tt) REVERT: E 434 GLU cc_start: 0.9034 (tt0) cc_final: 0.8676 (tm-30) REVERT: I 26 ASP cc_start: 0.8766 (t0) cc_final: 0.8479 (t0) REVERT: I 31 ASP cc_start: 0.8315 (t70) cc_final: 0.7915 (t0) REVERT: I 33 THR cc_start: 0.9134 (t) cc_final: 0.8588 (t) REVERT: I 100 ASN cc_start: 0.9056 (OUTLIER) cc_final: 0.8767 (m110) REVERT: I 131 GLN cc_start: 0.8256 (tt0) cc_final: 0.7530 (tp40) REVERT: I 155 ILE cc_start: 0.9014 (mt) cc_final: 0.8769 (mm) REVERT: I 230 SER cc_start: 0.8894 (m) cc_final: 0.8620 (t) REVERT: I 374 ILE cc_start: 0.9319 (tp) cc_final: 0.9056 (tt) REVERT: K 26 CYS cc_start: 0.8973 (p) cc_final: 0.8561 (m) REVERT: K 54 TYR cc_start: 0.8126 (m-80) cc_final: 0.7909 (m-10) REVERT: K 72 GLN cc_start: 0.8560 (tp40) cc_final: 0.8044 (tp40) REVERT: K 83 GLN cc_start: 0.8759 (tp40) cc_final: 0.8431 (tp-100) REVERT: K 87 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7872 (mm-30) REVERT: K 112 GLU cc_start: 0.8163 (mp0) cc_final: 0.7684 (mp0) REVERT: K 147 MET cc_start: 0.8747 (ppp) cc_final: 0.8171 (ppp) REVERT: K 184 LEU cc_start: 0.8191 (OUTLIER) cc_final: 0.7976 (mm) REVERT: K 244 ILE cc_start: 0.8194 (mt) cc_final: 0.7929 (mt) REVERT: K 266 LYS cc_start: 0.9024 (mtpt) cc_final: 0.8718 (mmmm) REVERT: K 287 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8427 (tp30) REVERT: K 288 MET cc_start: 0.8894 (tmm) cc_final: 0.8657 (ttp) REVERT: K 289 ASP cc_start: 0.7790 (OUTLIER) cc_final: 0.7496 (t0) REVERT: K 317 GLU cc_start: 0.8298 (mm-30) cc_final: 0.7695 (tp30) REVERT: K 327 MET cc_start: 0.8516 (OUTLIER) cc_final: 0.7867 (tpp) REVERT: K 341 THR cc_start: 0.9035 (m) cc_final: 0.8708 (p) REVERT: S 120 ASP cc_start: 0.8518 (t0) cc_final: 0.8123 (t0) REVERT: S 121 ARG cc_start: 0.6491 (ttt-90) cc_final: 0.5930 (tpt-90) REVERT: S 259 LEU cc_start: 0.8842 (mp) cc_final: 0.8611 (mp) REVERT: S 279 GLU cc_start: 0.8599 (tp30) cc_final: 0.8053 (tp30) REVERT: S 326 LYS cc_start: 0.8964 (pptt) cc_final: 0.8696 (pttp) REVERT: S 417 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8259 (mt-10) REVERT: S 433 GLU cc_start: 0.8824 (tp30) cc_final: 0.8579 (tp30) REVERT: N 16 ASN cc_start: 0.8261 (p0) cc_final: 0.7934 (p0) REVERT: N 20 MET cc_start: 0.8697 (mtm) cc_final: 0.8291 (mtm) REVERT: N 59 HIS cc_start: 0.7661 (t-170) cc_final: 0.7445 (t70) REVERT: N 72 GLN cc_start: 0.7428 (tp-100) cc_final: 0.7161 (tp-100) REVERT: N 148 GLU cc_start: 0.8292 (OUTLIER) cc_final: 0.7962 (tt0) REVERT: N 152 GLU cc_start: 0.8819 (mp0) cc_final: 0.8379 (mp0) REVERT: N 180 ASP cc_start: 0.8137 (t0) cc_final: 0.7863 (t0) REVERT: N 217 SER cc_start: 0.8905 (p) cc_final: 0.8269 (p) REVERT: N 248 ASP cc_start: 0.8203 (t0) cc_final: 0.7426 (t0) REVERT: N 285 LEU cc_start: 0.9262 (OUTLIER) cc_final: 0.9016 (mp) REVERT: N 319 LEU cc_start: 0.9194 (mt) cc_final: 0.8949 (mm) REVERT: N 346 ARG cc_start: 0.8809 (mtp85) cc_final: 0.8081 (mtp85) outliers start: 66 outliers final: 47 residues processed: 524 average time/residue: 0.1563 time to fit residues: 127.4388 Evaluate side-chains 529 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 472 time to evaluate : 0.695 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ARG Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 170 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 269 LEU Chi-restraints excluded: chain A residue 286 LEU Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain A residue 432 TYR Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 147 MET Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 170 MET Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 312 THR Chi-restraints excluded: chain B residue 321 MET Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 171 ILE Chi-restraints excluded: chain E residue 191 THR Chi-restraints excluded: chain E residue 203 MET Chi-restraints excluded: chain E residue 295 CYS Chi-restraints excluded: chain E residue 324 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain I residue 75 SER Chi-restraints excluded: chain I residue 100 ASN Chi-restraints excluded: chain I residue 153 SER Chi-restraints excluded: chain I residue 321 MET Chi-restraints excluded: chain K residue 33 SER Chi-restraints excluded: chain K residue 59 HIS Chi-restraints excluded: chain K residue 76 ASP Chi-restraints excluded: chain K residue 87 GLU Chi-restraints excluded: chain K residue 119 ILE Chi-restraints excluded: chain K residue 127 PHE Chi-restraints excluded: chain K residue 184 LEU Chi-restraints excluded: chain K residue 224 ILE Chi-restraints excluded: chain K residue 253 GLU Chi-restraints excluded: chain K residue 289 ASP Chi-restraints excluded: chain K residue 327 MET Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 179 THR Chi-restraints excluded: chain S residue 203 MET Chi-restraints excluded: chain S residue 295 CYS Chi-restraints excluded: chain S residue 337 THR Chi-restraints excluded: chain S residue 384 ILE Chi-restraints excluded: chain S residue 391 LEU Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 148 GLU Chi-restraints excluded: chain N residue 224 ILE Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 285 LEU Chi-restraints excluded: chain N residue 295 ASN Chi-restraints excluded: chain N residue 328 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 295 random chunks: chunk 61 optimal weight: 4.9990 chunk 0 optimal weight: 6.9990 chunk 96 optimal weight: 7.9990 chunk 72 optimal weight: 4.9990 chunk 110 optimal weight: 0.9990 chunk 237 optimal weight: 8.9990 chunk 230 optimal weight: 0.6980 chunk 104 optimal weight: 0.6980 chunk 82 optimal weight: 2.9990 chunk 153 optimal weight: 7.9990 chunk 90 optimal weight: 0.9980 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 HIS B 347 ASN I 100 ASN I 131 GLN ** K 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 121 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3844 r_free = 0.3844 target = 0.118302 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.090815 restraints weight = 52020.768| |-----------------------------------------------------------------------------| r_work (start): 0.3317 rms_B_bonded: 2.96 r_work: 0.3164 rms_B_bonded: 3.24 restraints_weight: 0.5000 r_work (final): 0.3164 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3171 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3171 r_free = 0.3171 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3171 r_free = 0.3171 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3171 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8173 moved from start: 0.2622 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 24262 Z= 0.135 Angle : 0.577 10.643 32932 Z= 0.288 Chirality : 0.043 0.232 3616 Planarity : 0.004 0.047 4281 Dihedral : 8.877 176.324 3601 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.58 % Favored : 96.32 % Rotamer: Outliers : 2.81 % Allowed : 18.09 % Favored : 79.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.78 (0.16), residues: 2974 helix: 2.09 (0.15), residues: 1246 sheet: 0.10 (0.22), residues: 542 loop : -1.01 (0.17), residues: 1186 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 214 TYR 0.032 0.001 TYR E 24 PHE 0.020 0.001 PHE S 395 TRP 0.010 0.001 TRP I 344 HIS 0.003 0.001 HIS A 88 Details of bonding type rmsd covalent geometry : bond 0.00305 (24262) covalent geometry : angle 0.57664 (32932) hydrogen bonds : bond 0.03906 ( 1118) hydrogen bonds : angle 3.96771 ( 3417) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 545 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 481 time to evaluate : 0.980 Fit side-chains REVERT: A 154 MET cc_start: 0.8742 (mmm) cc_final: 0.8028 (mmt) REVERT: A 196 GLU cc_start: 0.8820 (tp30) cc_final: 0.8474 (tt0) REVERT: A 254 GLU cc_start: 0.4162 (mm-30) cc_final: 0.1572 (mm-30) REVERT: A 284 GLU cc_start: 0.7139 (mp0) cc_final: 0.6827 (mt-10) REVERT: A 432 TYR cc_start: 0.9155 (OUTLIER) cc_final: 0.6930 (t80) REVERT: B 74 ASP cc_start: 0.8564 (m-30) cc_final: 0.7795 (m-30) REVERT: B 166 THR cc_start: 0.9123 (OUTLIER) cc_final: 0.8707 (p) REVERT: B 239 CYS cc_start: 0.8610 (m) cc_final: 0.8326 (m) REVERT: B 288 GLU cc_start: 0.8338 (OUTLIER) cc_final: 0.7894 (mp0) REVERT: B 291 GLN cc_start: 0.8308 (tp-100) cc_final: 0.7647 (tp-100) REVERT: B 293 MET cc_start: 0.9092 (ttm) cc_final: 0.8840 (mtp) REVERT: B 423 GLN cc_start: 0.8806 (tm-30) cc_final: 0.8476 (tm-30) REVERT: E 123 ARG cc_start: 0.8782 (ttp-110) cc_final: 0.8241 (ttm-80) REVERT: E 239 THR cc_start: 0.8854 (OUTLIER) cc_final: 0.8567 (t) REVERT: E 276 ILE cc_start: 0.9287 (tt) cc_final: 0.8966 (tt) REVERT: E 434 GLU cc_start: 0.8953 (tt0) cc_final: 0.8544 (tm-30) REVERT: I 26 ASP cc_start: 0.8720 (t0) cc_final: 0.8427 (t0) REVERT: I 31 ASP cc_start: 0.8296 (t70) cc_final: 0.7899 (t0) REVERT: I 33 THR cc_start: 0.9120 (t) cc_final: 0.8568 (t) REVERT: I 131 GLN cc_start: 0.8193 (tt0) cc_final: 0.7504 (tp40) REVERT: I 155 ILE cc_start: 0.8999 (mt) cc_final: 0.8751 (mm) REVERT: I 230 SER cc_start: 0.8889 (m) cc_final: 0.8588 (t) REVERT: I 374 ILE cc_start: 0.9295 (tp) cc_final: 0.9036 (tt) REVERT: K 26 CYS cc_start: 0.8963 (p) cc_final: 0.8541 (m) REVERT: K 72 GLN cc_start: 0.8562 (tp40) cc_final: 0.8014 (tp40) REVERT: K 83 GLN cc_start: 0.8778 (tp40) cc_final: 0.8536 (tp-100) REVERT: K 87 GLU cc_start: 0.8119 (OUTLIER) cc_final: 0.7911 (mm-30) REVERT: K 112 GLU cc_start: 0.8158 (mp0) cc_final: 0.7769 (mp0) REVERT: K 147 MET cc_start: 0.8705 (ppp) cc_final: 0.8164 (ppp) REVERT: K 184 LEU cc_start: 0.7988 (OUTLIER) cc_final: 0.7762 (mm) REVERT: K 244 ILE cc_start: 0.8166 (mt) cc_final: 0.7901 (mt) REVERT: K 266 LYS cc_start: 0.9014 (mtpt) cc_final: 0.8708 (mmmm) REVERT: K 287 GLU cc_start: 0.8820 (tm-30) cc_final: 0.8375 (tp30) REVERT: K 288 MET cc_start: 0.8938 (tmm) cc_final: 0.8702 (ttp) REVERT: K 289 ASP cc_start: 0.7752 (OUTLIER) cc_final: 0.7456 (t0) REVERT: K 317 GLU cc_start: 0.8287 (mm-30) cc_final: 0.7682 (tp30) REVERT: K 327 MET cc_start: 0.8487 (OUTLIER) cc_final: 0.7815 (tpp) REVERT: K 341 THR cc_start: 0.9008 (m) cc_final: 0.8674 (p) REVERT: S 69 ASP cc_start: 0.7965 (t0) cc_final: 0.7598 (t0) REVERT: S 120 ASP cc_start: 0.8458 (t0) cc_final: 0.8061 (t0) REVERT: S 121 ARG cc_start: 0.6484 (ttt-90) cc_final: 0.5923 (tpt-90) REVERT: S 154 MET cc_start: 0.9074 (mmm) cc_final: 0.8820 (mmm) REVERT: S 279 GLU cc_start: 0.8612 (tp30) cc_final: 0.8063 (tp30) REVERT: S 326 LYS cc_start: 0.8951 (pptt) cc_final: 0.8675 (pttp) REVERT: S 358 GLN cc_start: 0.8745 (tp40) cc_final: 0.8417 (tp-100) REVERT: S 378 LEU cc_start: 0.8619 (mp) cc_final: 0.8365 (mm) REVERT: S 417 GLU cc_start: 0.8406 (mt-10) cc_final: 0.8057 (tt0) REVERT: S 433 GLU cc_start: 0.8766 (tp30) cc_final: 0.8264 (tm-30) REVERT: N 20 MET cc_start: 0.8758 (mtm) cc_final: 0.8385 (mtm) REVERT: N 53 ASP cc_start: 0.8107 (m-30) cc_final: 0.7538 (m-30) REVERT: N 72 GLN cc_start: 0.7420 (tp-100) cc_final: 0.7154 (tp-100) REVERT: N 81 MET cc_start: 0.7271 (mmt) cc_final: 0.6931 (mmm) REVERT: N 148 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7927 (tt0) REVERT: N 152 GLU cc_start: 0.8794 (mp0) cc_final: 0.8359 (mp0) REVERT: N 180 ASP cc_start: 0.8128 (t0) cc_final: 0.7869 (t0) REVERT: N 217 SER cc_start: 0.8877 (p) cc_final: 0.8218 (p) REVERT: N 248 ASP cc_start: 0.8181 (t0) cc_final: 0.7376 (t0) REVERT: N 285 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8959 (mp) REVERT: N 319 LEU cc_start: 0.9192 (mt) cc_final: 0.8943 (mm) REVERT: N 346 ARG cc_start: 0.8778 (mtp85) cc_final: 0.8087 (mtp85) outliers start: 64 outliers final: 51 residues processed: 515 average time/residue: 0.1598 time to fit residues: 128.8824 Evaluate side-chains 524 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 463 time to evaluate : 1.003 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ARG Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 170 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 269 LEU Chi-restraints excluded: chain A residue 286 LEU Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain A residue 432 TYR Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 147 MET Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 170 MET Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 312 THR Chi-restraints excluded: chain B residue 321 MET Chi-restraints excluded: chain B residue 413 SER Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 130 THR Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 171 ILE Chi-restraints excluded: chain E residue 191 THR Chi-restraints excluded: chain E residue 239 THR Chi-restraints excluded: chain E residue 295 CYS Chi-restraints excluded: chain E residue 324 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 100 ASN Chi-restraints excluded: chain I residue 153 SER Chi-restraints excluded: chain I residue 282 ARG Chi-restraints excluded: chain I residue 321 MET Chi-restraints excluded: chain K residue 59 HIS Chi-restraints excluded: chain K residue 76 ASP Chi-restraints excluded: chain K residue 87 GLU Chi-restraints excluded: chain K residue 98 GLN Chi-restraints excluded: chain K residue 119 ILE Chi-restraints excluded: chain K residue 184 LEU Chi-restraints excluded: chain K residue 224 ILE Chi-restraints excluded: chain K residue 253 GLU Chi-restraints excluded: chain K residue 289 ASP Chi-restraints excluded: chain K residue 327 MET Chi-restraints excluded: chain K residue 339 ASP Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 179 THR Chi-restraints excluded: chain S residue 203 MET Chi-restraints excluded: chain S residue 295 CYS Chi-restraints excluded: chain S residue 337 THR Chi-restraints excluded: chain S residue 391 LEU Chi-restraints excluded: chain S residue 397 LEU Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 52 PHE Chi-restraints excluded: chain N residue 148 GLU Chi-restraints excluded: chain N residue 224 ILE Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 285 LEU Chi-restraints excluded: chain N residue 287 GLU Chi-restraints excluded: chain N residue 295 ASN Chi-restraints excluded: chain N residue 328 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 295 random chunks: chunk 70 optimal weight: 1.9990 chunk 49 optimal weight: 0.9990 chunk 29 optimal weight: 0.3980 chunk 255 optimal weight: 6.9990 chunk 198 optimal weight: 9.9990 chunk 84 optimal weight: 3.9990 chunk 216 optimal weight: 4.9990 chunk 278 optimal weight: 0.7980 chunk 119 optimal weight: 0.6980 chunk 127 optimal weight: 3.9990 chunk 82 optimal weight: 0.8980 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 HIS ** B 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 100 ASN K 111 GLN K 116 GLN ** K 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 193 GLN N 59 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3864 r_free = 0.3864 target = 0.118225 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3381 r_free = 0.3381 target = 0.091381 restraints weight = 44069.270| |-----------------------------------------------------------------------------| r_work (start): 0.3372 rms_B_bonded: 2.71 r_work: 0.3225 rms_B_bonded: 3.04 restraints_weight: 0.5000 r_work (final): 0.3225 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3234 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3234 r_free = 0.3234 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3234 r_free = 0.3234 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3234 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8136 moved from start: 0.2742 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 24262 Z= 0.115 Angle : 0.573 10.893 32932 Z= 0.287 Chirality : 0.043 0.222 3616 Planarity : 0.004 0.047 4281 Dihedral : 8.764 175.900 3601 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 6.37 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.47 % Favored : 96.42 % Rotamer: Outliers : 2.85 % Allowed : 18.01 % Favored : 79.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.80 (0.16), residues: 2974 helix: 2.13 (0.15), residues: 1243 sheet: 0.09 (0.23), residues: 528 loop : -0.99 (0.17), residues: 1203 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 214 TYR 0.032 0.001 TYR E 24 PHE 0.019 0.001 PHE S 395 TRP 0.009 0.001 TRP I 344 HIS 0.003 0.001 HIS K 84 Details of bonding type rmsd covalent geometry : bond 0.00257 (24262) covalent geometry : angle 0.57332 (32932) hydrogen bonds : bond 0.03647 ( 1118) hydrogen bonds : angle 3.95436 ( 3417) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 543 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 478 time to evaluate : 0.931 Fit side-chains revert: symmetry clash REVERT: A 196 GLU cc_start: 0.8758 (tp30) cc_final: 0.8419 (tt0) REVERT: A 254 GLU cc_start: 0.4054 (mm-30) cc_final: 0.1545 (mm-30) REVERT: A 284 GLU cc_start: 0.7101 (mp0) cc_final: 0.6786 (mt-10) REVERT: A 396 ASP cc_start: 0.8229 (m-30) cc_final: 0.7896 (m-30) REVERT: A 432 TYR cc_start: 0.9129 (OUTLIER) cc_final: 0.7026 (t80) REVERT: B 74 ASP cc_start: 0.8490 (m-30) cc_final: 0.7740 (m-30) REVERT: B 166 THR cc_start: 0.9114 (OUTLIER) cc_final: 0.8699 (p) REVERT: B 239 CYS cc_start: 0.8520 (m) cc_final: 0.8234 (m) REVERT: B 288 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.7825 (mp0) REVERT: B 291 GLN cc_start: 0.8249 (tp-100) cc_final: 0.7579 (tp-100) REVERT: B 293 MET cc_start: 0.9059 (ttm) cc_final: 0.8818 (mtp) REVERT: B 412 GLU cc_start: 0.8735 (tt0) cc_final: 0.7953 (tm-30) REVERT: B 423 GLN cc_start: 0.8768 (tm-30) cc_final: 0.8442 (tm-30) REVERT: E 123 ARG cc_start: 0.8741 (ttp-110) cc_final: 0.8204 (ttm-80) REVERT: E 203 MET cc_start: 0.8323 (tpp) cc_final: 0.8087 (mmm) REVERT: E 239 THR cc_start: 0.8811 (OUTLIER) cc_final: 0.8533 (t) REVERT: E 276 ILE cc_start: 0.9281 (tt) cc_final: 0.8969 (tt) REVERT: E 434 GLU cc_start: 0.8865 (tt0) cc_final: 0.8467 (tm-30) REVERT: I 31 ASP cc_start: 0.8257 (t70) cc_final: 0.7854 (t0) REVERT: I 33 THR cc_start: 0.9100 (t) cc_final: 0.8524 (t) REVERT: I 131 GLN cc_start: 0.8147 (tt0) cc_final: 0.7437 (tp40) REVERT: I 155 ILE cc_start: 0.8961 (mt) cc_final: 0.8720 (mm) REVERT: I 230 SER cc_start: 0.8754 (m) cc_final: 0.8508 (t) REVERT: I 385 PHE cc_start: 0.8935 (t80) cc_final: 0.8600 (t80) REVERT: K 26 CYS cc_start: 0.8924 (p) cc_final: 0.8539 (m) REVERT: K 72 GLN cc_start: 0.8553 (tp40) cc_final: 0.8022 (tp40) REVERT: K 83 GLN cc_start: 0.8767 (tp40) cc_final: 0.8436 (tp-100) REVERT: K 147 MET cc_start: 0.8691 (ppp) cc_final: 0.8162 (ppp) REVERT: K 184 LEU cc_start: 0.8026 (OUTLIER) cc_final: 0.7798 (mm) REVERT: K 244 ILE cc_start: 0.8160 (mt) cc_final: 0.7888 (mt) REVERT: K 266 LYS cc_start: 0.8946 (mtpt) cc_final: 0.8638 (mmmm) REVERT: K 287 GLU cc_start: 0.8793 (tm-30) cc_final: 0.8302 (tp30) REVERT: K 288 MET cc_start: 0.9019 (tmm) cc_final: 0.8755 (ttp) REVERT: K 289 ASP cc_start: 0.7750 (OUTLIER) cc_final: 0.7470 (t0) REVERT: K 317 GLU cc_start: 0.8279 (mm-30) cc_final: 0.7900 (tp30) REVERT: K 327 MET cc_start: 0.8497 (OUTLIER) cc_final: 0.7935 (tpp) REVERT: K 341 THR cc_start: 0.8992 (m) cc_final: 0.8656 (p) REVERT: S 69 ASP cc_start: 0.7863 (t0) cc_final: 0.7509 (t0) REVERT: S 120 ASP cc_start: 0.8469 (t0) cc_final: 0.8141 (t0) REVERT: S 121 ARG cc_start: 0.6400 (ttt-90) cc_final: 0.5872 (tpt-90) REVERT: S 154 MET cc_start: 0.9047 (mmm) cc_final: 0.8799 (mmm) REVERT: S 279 GLU cc_start: 0.8575 (tp30) cc_final: 0.8059 (tp30) REVERT: S 326 LYS cc_start: 0.8911 (pptt) cc_final: 0.8637 (pttp) REVERT: S 378 LEU cc_start: 0.8607 (mp) cc_final: 0.8366 (mm) REVERT: S 392 ASP cc_start: 0.8723 (m-30) cc_final: 0.8437 (m-30) REVERT: S 417 GLU cc_start: 0.8303 (mt-10) cc_final: 0.7932 (tt0) REVERT: S 433 GLU cc_start: 0.8685 (tp30) cc_final: 0.8264 (tm-30) REVERT: N 20 MET cc_start: 0.8759 (mtm) cc_final: 0.8478 (mtm) REVERT: N 53 ASP cc_start: 0.8160 (m-30) cc_final: 0.7587 (m-30) REVERT: N 72 GLN cc_start: 0.7501 (tp-100) cc_final: 0.7266 (tp-100) REVERT: N 81 MET cc_start: 0.7187 (mmt) cc_final: 0.6831 (mmm) REVERT: N 148 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7862 (tt0) REVERT: N 180 ASP cc_start: 0.8076 (t0) cc_final: 0.7805 (t0) REVERT: N 217 SER cc_start: 0.8832 (p) cc_final: 0.8119 (p) REVERT: N 248 ASP cc_start: 0.8138 (t0) cc_final: 0.7291 (t0) REVERT: N 285 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8939 (mp) REVERT: N 288 MET cc_start: 0.8296 (tpp) cc_final: 0.7828 (tpp) REVERT: N 319 LEU cc_start: 0.9164 (mt) cc_final: 0.8918 (mm) REVERT: N 346 ARG cc_start: 0.8738 (mtp85) cc_final: 0.8000 (mtp85) outliers start: 65 outliers final: 51 residues processed: 512 average time/residue: 0.1561 time to fit residues: 125.6018 Evaluate side-chains 527 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 467 time to evaluate : 1.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ARG Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 170 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 286 LEU Chi-restraints excluded: chain A residue 315 CYS Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain A residue 432 TYR Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 147 MET Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 170 MET Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 312 THR Chi-restraints excluded: chain B residue 321 MET Chi-restraints excluded: chain B residue 413 SER Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 130 THR Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 171 ILE Chi-restraints excluded: chain E residue 191 THR Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 239 THR Chi-restraints excluded: chain E residue 295 CYS Chi-restraints excluded: chain E residue 324 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 75 SER Chi-restraints excluded: chain I residue 100 ASN Chi-restraints excluded: chain I residue 153 SER Chi-restraints excluded: chain I residue 282 ARG Chi-restraints excluded: chain I residue 321 MET Chi-restraints excluded: chain K residue 76 ASP Chi-restraints excluded: chain K residue 87 GLU Chi-restraints excluded: chain K residue 98 GLN Chi-restraints excluded: chain K residue 119 ILE Chi-restraints excluded: chain K residue 184 LEU Chi-restraints excluded: chain K residue 187 THR Chi-restraints excluded: chain K residue 224 ILE Chi-restraints excluded: chain K residue 253 GLU Chi-restraints excluded: chain K residue 289 ASP Chi-restraints excluded: chain K residue 327 MET Chi-restraints excluded: chain K residue 339 ASP Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 179 THR Chi-restraints excluded: chain S residue 203 MET Chi-restraints excluded: chain S residue 295 CYS Chi-restraints excluded: chain S residue 337 THR Chi-restraints excluded: chain S residue 384 ILE Chi-restraints excluded: chain S residue 391 LEU Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 148 GLU Chi-restraints excluded: chain N residue 224 ILE Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 285 LEU Chi-restraints excluded: chain N residue 295 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 295 random chunks: chunk 232 optimal weight: 0.9990 chunk 86 optimal weight: 6.9990 chunk 132 optimal weight: 8.9990 chunk 274 optimal weight: 0.9990 chunk 49 optimal weight: 0.6980 chunk 167 optimal weight: 1.9990 chunk 28 optimal weight: 2.9990 chunk 202 optimal weight: 3.9990 chunk 65 optimal weight: 0.8980 chunk 239 optimal weight: 0.0770 chunk 37 optimal weight: 6.9990 overall best weight: 0.7342 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 197 HIS A 258 ASN ** B 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 HIS B 347 ASN I 100 ASN ** K 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 59 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3870 r_free = 0.3870 target = 0.118807 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3388 r_free = 0.3388 target = 0.091900 restraints weight = 44475.277| |-----------------------------------------------------------------------------| r_work (start): 0.3381 rms_B_bonded: 2.74 r_work: 0.3235 rms_B_bonded: 3.05 restraints_weight: 0.5000 r_work (final): 0.3235 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3239 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3239 r_free = 0.3239 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3239 r_free = 0.3239 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3239 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8132 moved from start: 0.2841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 24262 Z= 0.114 Angle : 0.579 11.626 32932 Z= 0.289 Chirality : 0.042 0.221 3616 Planarity : 0.004 0.046 4281 Dihedral : 8.687 175.748 3601 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.37 % Favored : 96.53 % Rotamer: Outliers : 2.62 % Allowed : 18.60 % Favored : 78.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.85 (0.16), residues: 2974 helix: 2.12 (0.15), residues: 1252 sheet: 0.15 (0.22), residues: 540 loop : -0.96 (0.17), residues: 1182 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 214 TYR 0.032 0.001 TYR E 24 PHE 0.018 0.001 PHE S 395 TRP 0.017 0.001 TRP B 397 HIS 0.003 0.001 HIS K 84 Details of bonding type rmsd covalent geometry : bond 0.00257 (24262) covalent geometry : angle 0.57944 (32932) hydrogen bonds : bond 0.03617 ( 1118) hydrogen bonds : angle 3.92792 ( 3417) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5948 Ramachandran restraints generated. 2974 Oldfield, 0 Emsley, 2974 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 540 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 481 time to evaluate : 0.814 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 69 ASP cc_start: 0.8317 (t0) cc_final: 0.7899 (t0) REVERT: A 154 MET cc_start: 0.8681 (mmm) cc_final: 0.7941 (mmt) REVERT: A 196 GLU cc_start: 0.8741 (tp30) cc_final: 0.8411 (tt0) REVERT: A 254 GLU cc_start: 0.4045 (mm-30) cc_final: 0.1544 (mm-30) REVERT: A 284 GLU cc_start: 0.6571 (mp0) cc_final: 0.6269 (mt-10) REVERT: A 432 TYR cc_start: 0.9120 (OUTLIER) cc_final: 0.7130 (t80) REVERT: B 166 THR cc_start: 0.9127 (OUTLIER) cc_final: 0.8704 (p) REVERT: B 170 MET cc_start: 0.8451 (OUTLIER) cc_final: 0.8195 (mtp) REVERT: B 239 CYS cc_start: 0.8497 (m) cc_final: 0.8210 (m) REVERT: B 288 GLU cc_start: 0.8244 (OUTLIER) cc_final: 0.7807 (mp0) REVERT: B 291 GLN cc_start: 0.8253 (tp-100) cc_final: 0.7575 (tp-100) REVERT: B 293 MET cc_start: 0.9068 (ttm) cc_final: 0.8824 (mtp) REVERT: B 412 GLU cc_start: 0.8737 (tt0) cc_final: 0.7958 (tm-30) REVERT: B 423 GLN cc_start: 0.8760 (tm-30) cc_final: 0.8436 (tm-30) REVERT: E 24 TYR cc_start: 0.8168 (m-80) cc_final: 0.7629 (m-80) REVERT: E 123 ARG cc_start: 0.8738 (ttp-110) cc_final: 0.8202 (ttm-80) REVERT: E 203 MET cc_start: 0.8332 (tpp) cc_final: 0.8109 (mmm) REVERT: E 239 THR cc_start: 0.8761 (OUTLIER) cc_final: 0.8495 (t) REVERT: E 276 ILE cc_start: 0.9285 (tt) cc_final: 0.8984 (tt) REVERT: E 322 ASP cc_start: 0.8749 (t0) cc_final: 0.8353 (t0) REVERT: E 434 GLU cc_start: 0.8859 (tt0) cc_final: 0.8457 (tm-30) REVERT: I 31 ASP cc_start: 0.8254 (t70) cc_final: 0.7857 (t0) REVERT: I 33 THR cc_start: 0.9098 (t) cc_final: 0.8525 (t) REVERT: I 155 ILE cc_start: 0.8975 (mt) cc_final: 0.8734 (mm) REVERT: I 174 LYS cc_start: 0.8949 (mmmt) cc_final: 0.8654 (mmmt) REVERT: I 194 GLU cc_start: 0.8267 (mm-30) cc_final: 0.7807 (tm-30) REVERT: I 230 SER cc_start: 0.8758 (m) cc_final: 0.8522 (t) REVERT: I 385 PHE cc_start: 0.8924 (t80) cc_final: 0.8596 (t80) REVERT: K 26 CYS cc_start: 0.8942 (p) cc_final: 0.8520 (m) REVERT: K 27 ILE cc_start: 0.9295 (pt) cc_final: 0.9053 (pt) REVERT: K 72 GLN cc_start: 0.8514 (tp40) cc_final: 0.7956 (tp40) REVERT: K 83 GLN cc_start: 0.8747 (tp40) cc_final: 0.8379 (tp-100) REVERT: K 147 MET cc_start: 0.8693 (ppp) cc_final: 0.8169 (ppp) REVERT: K 184 LEU cc_start: 0.8017 (OUTLIER) cc_final: 0.7790 (mm) REVERT: K 244 ILE cc_start: 0.8154 (mt) cc_final: 0.7887 (mt) REVERT: K 266 LYS cc_start: 0.8931 (mtpt) cc_final: 0.8629 (mmmm) REVERT: K 287 GLU cc_start: 0.8798 (tm-30) cc_final: 0.8227 (tp30) REVERT: K 288 MET cc_start: 0.8982 (tmm) cc_final: 0.8654 (ttp) REVERT: K 289 ASP cc_start: 0.7752 (OUTLIER) cc_final: 0.7524 (t0) REVERT: K 317 GLU cc_start: 0.8313 (mm-30) cc_final: 0.7903 (tp30) REVERT: K 327 MET cc_start: 0.8460 (OUTLIER) cc_final: 0.7923 (tpp) REVERT: K 341 THR cc_start: 0.8989 (m) cc_final: 0.8638 (p) REVERT: S 18 ASN cc_start: 0.6796 (m-40) cc_final: 0.6582 (m110) REVERT: S 101 ASN cc_start: 0.8902 (m-40) cc_final: 0.8484 (m-40) REVERT: S 120 ASP cc_start: 0.8491 (t0) cc_final: 0.8106 (t0) REVERT: S 121 ARG cc_start: 0.6360 (ttt-90) cc_final: 0.5839 (tpt-90) REVERT: S 154 MET cc_start: 0.9035 (mmm) cc_final: 0.8791 (mmm) REVERT: S 279 GLU cc_start: 0.8595 (tp30) cc_final: 0.8082 (tp30) REVERT: S 326 LYS cc_start: 0.8905 (pptt) cc_final: 0.8627 (pttp) REVERT: S 378 LEU cc_start: 0.8608 (mp) cc_final: 0.8376 (mm) REVERT: S 392 ASP cc_start: 0.8727 (m-30) cc_final: 0.8445 (m-30) REVERT: S 417 GLU cc_start: 0.8173 (mt-10) cc_final: 0.7812 (tt0) REVERT: S 433 GLU cc_start: 0.8693 (tp30) cc_final: 0.8257 (tm-30) REVERT: N 19 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8735 (tp30) REVERT: N 20 MET cc_start: 0.8916 (mtm) cc_final: 0.8586 (mtm) REVERT: N 53 ASP cc_start: 0.8135 (m-30) cc_final: 0.7554 (m-30) REVERT: N 81 MET cc_start: 0.7287 (mmt) cc_final: 0.6968 (mmm) REVERT: N 148 GLU cc_start: 0.8156 (OUTLIER) cc_final: 0.7822 (tt0) REVERT: N 180 ASP cc_start: 0.8067 (t0) cc_final: 0.7796 (t0) REVERT: N 217 SER cc_start: 0.8835 (p) cc_final: 0.8166 (p) REVERT: N 248 ASP cc_start: 0.8074 (t0) cc_final: 0.7322 (t70) REVERT: N 285 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8888 (mp) REVERT: N 288 MET cc_start: 0.8250 (tpp) cc_final: 0.7774 (tpt) REVERT: N 319 LEU cc_start: 0.9118 (mt) cc_final: 0.8884 (mm) REVERT: N 350 ARG cc_start: 0.8455 (tpp80) cc_final: 0.8220 (mmm-85) outliers start: 59 outliers final: 47 residues processed: 511 average time/residue: 0.1628 time to fit residues: 129.1760 Evaluate side-chains 537 residues out of total 2545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 480 time to evaluate : 0.748 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ARG Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 170 SER Chi-restraints excluded: chain A residue 181 VAL Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 286 LEU Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain A residue 432 TYR Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 147 MET Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 170 MET Chi-restraints excluded: chain B residue 288 GLU Chi-restraints excluded: chain B residue 312 THR Chi-restraints excluded: chain B residue 321 MET Chi-restraints excluded: chain B residue 413 SER Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 130 THR Chi-restraints excluded: chain E residue 132 LEU Chi-restraints excluded: chain E residue 171 ILE Chi-restraints excluded: chain E residue 191 THR Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 239 THR Chi-restraints excluded: chain E residue 295 CYS Chi-restraints excluded: chain E residue 324 VAL Chi-restraints excluded: chain E residue 332 ILE Chi-restraints excluded: chain I residue 44 LEU Chi-restraints excluded: chain I residue 75 SER Chi-restraints excluded: chain I residue 100 ASN Chi-restraints excluded: chain I residue 153 SER Chi-restraints excluded: chain I residue 282 ARG Chi-restraints excluded: chain I residue 321 MET Chi-restraints excluded: chain K residue 76 ASP Chi-restraints excluded: chain K residue 87 GLU Chi-restraints excluded: chain K residue 98 GLN Chi-restraints excluded: chain K residue 184 LEU Chi-restraints excluded: chain K residue 224 ILE Chi-restraints excluded: chain K residue 253 GLU Chi-restraints excluded: chain K residue 289 ASP Chi-restraints excluded: chain K residue 327 MET Chi-restraints excluded: chain K residue 339 ASP Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 179 THR Chi-restraints excluded: chain S residue 203 MET Chi-restraints excluded: chain S residue 295 CYS Chi-restraints excluded: chain S residue 337 THR Chi-restraints excluded: chain S residue 384 ILE Chi-restraints excluded: chain S residue 391 LEU Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 148 GLU Chi-restraints excluded: chain N residue 224 ILE Chi-restraints excluded: chain N residue 238 THR Chi-restraints excluded: chain N residue 285 LEU Chi-restraints excluded: chain N residue 295 ASN Chi-restraints excluded: chain N residue 328 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 295 random chunks: chunk 209 optimal weight: 0.9980 chunk 118 optimal weight: 3.9990 chunk 146 optimal weight: 5.9990 chunk 177 optimal weight: 9.9990 chunk 166 optimal weight: 5.9990 chunk 155 optimal weight: 2.9990 chunk 60 optimal weight: 0.6980 chunk 200 optimal weight: 9.9990 chunk 266 optimal weight: 0.9990 chunk 88 optimal weight: 6.9990 chunk 101 optimal weight: 0.0570 overall best weight: 1.1502 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 HIS B 347 ASN I 100 ASN ** I 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 256 GLN N 59 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3856 r_free = 0.3856 target = 0.117671 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.090558 restraints weight = 49553.244| |-----------------------------------------------------------------------------| r_work (start): 0.3362 rms_B_bonded: 2.91 r_work: 0.3207 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3207 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3212 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3212 r_free = 0.3212 target_work(ls_wunit_k1) = 0.079 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3212 r_free = 0.3212 target_work(ls_wunit_k1) = 0.079 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3212 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.2891 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 24262 Z= 0.132 Angle : 0.590 10.643 32932 Z= 0.296 Chirality : 0.043 0.224 3616 Planarity : 0.004 0.050 4281 Dihedral : 8.681 175.100 3601 Min Nonbonded Distance : 1.886 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.51 % Favored : 96.39 % Rotamer: Outliers : 2.77 % Allowed : 18.68 % Favored : 78.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.83 (0.16), residues: 2974 helix: 2.13 (0.15), residues: 1248 sheet: 0.16 (0.23), residues: 538 loop : -0.99 (0.17), residues: 1188 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG A 121 TYR 0.032 0.001 TYR E 24 PHE 0.019 0.001 PHE S 395 TRP 0.013 0.001 TRP K 57 HIS 0.005 0.001 HIS A 88 Details of bonding type rmsd covalent geometry : bond 0.00302 (24262) covalent geometry : angle 0.59048 (32932) hydrogen bonds : bond 0.03798 ( 1118) hydrogen bonds : angle 3.94399 ( 3417) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6571.82 seconds wall clock time: 113 minutes 17.90 seconds (6797.90 seconds total)