Starting phenix.real_space_refine on Thu Mar 14 18:16:33 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nbf_0410/03_2024/6nbf_0410_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nbf_0410/03_2024/6nbf_0410.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nbf_0410/03_2024/6nbf_0410.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nbf_0410/03_2024/6nbf_0410.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nbf_0410/03_2024/6nbf_0410_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6nbf_0410/03_2024/6nbf_0410_updated.pdb" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 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: 4 Type Number sf(0) Gaussians S 58 5.16 5 C 6067 2.51 5 N 1617 2.21 5 O 1682 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "R TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 9424 Number of models: 1 Model: "" Number of chains: 7 Chain: "R" Number of atoms: 3025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 368, 3025 Classifications: {'peptide': 368} Link IDs: {'PTRANS': 11, 'TRANS': 356} Chain breaks: 3 Chain: "P" Number of atoms: 271 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 271 Classifications: {'peptide': 32} Link IDs: {'TRANS': 31} Chain: "A" Number of atoms: 1890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 227, 1890 Classifications: {'peptide': 227} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 220} Chain breaks: 3 Chain: "B" Number of atoms: 2601 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2601 Classifications: {'peptide': 338} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 332} Chain: "G" Number of atoms: 436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 436 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 4, 'TRANS': 52} Chain: "N" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 961 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain: "R" Number of atoms: 240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 240 Unusual residues: {'CLR': 6, 'PLM': 4} Classifications: {'undetermined': 10} Link IDs: {None: 9} Time building chain proxies: 5.95, per 1000 atoms: 0.63 Number of scatterers: 9424 At special positions: 0 Unit cell: (123.708, 99.372, 151.086, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 58 16.00 O 1682 8.00 N 1617 7.00 C 6067 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS R 48 " - pdb=" SG CYS R 117 " distance=2.03 Simple disulfide: pdb=" SG CYS R 108 " - pdb=" SG CYS R 148 " distance=2.03 Simple disulfide: pdb=" SG CYS R 131 " - pdb=" SG CYS R 170 " distance=2.03 Simple disulfide: pdb=" SG CYS R 281 " - pdb=" SG CYS R 351 " distance=2.03 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 96 " distance=2.03 Simple disulfide: pdb=" SG CYS N 99 " - pdb=" SG CYS N 107 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.28 Conformation dependent library (CDL) restraints added in 1.7 seconds 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2160 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 28 helices and 11 sheets defined 37.7% alpha, 18.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.89 Creating SS restraints... Processing helix chain 'R' and resid 36 through 54 Processing helix chain 'R' and resid 179 through 200 removed outlier: 3.517A pdb=" N GLU R 182 " --> pdb=" O ARG R 179 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU R 187 " --> pdb=" O PHE R 184 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N TYR R 191 " --> pdb=" O ALA R 188 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL R 193 " --> pdb=" O ILE R 190 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLY R 194 " --> pdb=" O TYR R 191 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N TYR R 195 " --> pdb=" O THR R 192 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N SER R 198 " --> pdb=" O TYR R 195 " (cutoff:3.500A) Processing helix chain 'R' and resid 204 through 211 Processing helix chain 'R' and resid 218 through 245 removed outlier: 3.826A pdb=" N MET R 224 " --> pdb=" O ASN R 220 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LYS R 240 " --> pdb=" O SER R 236 " (cutoff:3.500A) Processing helix chain 'R' and resid 279 through 311 removed outlier: 4.386A pdb=" N ALA R 293 " --> pdb=" O LEU R 289 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ILE R 310 " --> pdb=" O LEU R 306 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N PHE R 311 " --> pdb=" O HIS R 307 " (cutoff:3.500A) Processing helix chain 'R' and resid 317 through 345 removed outlier: 4.087A pdb=" N LEU R 331 " --> pdb=" O PHE R 327 " (cutoff:3.500A) Proline residue: R 332 - end of helix removed outlier: 3.622A pdb=" N PHE R 335 " --> pdb=" O LEU R 331 " (cutoff:3.500A) Processing helix chain 'R' and resid 358 through 370 removed outlier: 3.702A pdb=" N ILE R 363 " --> pdb=" O LYS R 360 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N VAL R 365 " --> pdb=" O ILE R 362 " (cutoff:3.500A) Proline residue: R 366 - end of helix removed outlier: 4.511A pdb=" N ALA R 369 " --> pdb=" O PRO R 366 " (cutoff:3.500A) Processing helix chain 'R' and resid 372 through 392 removed outlier: 3.711A pdb=" N THR R 392 " --> pdb=" O LYS R 388 " (cutoff:3.500A) Processing helix chain 'R' and resid 400 through 414 Processing helix chain 'R' and resid 420 through 423 Processing helix chain 'R' and resid 435 through 459 removed outlier: 4.757A pdb=" N GLY R 452 " --> pdb=" O ASN R 448 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N PHE R 453 " --> pdb=" O SER R 449 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N TYR R 459 " --> pdb=" O VAL R 455 " (cutoff:3.500A) Processing helix chain 'R' and resid 464 through 480 Processing helix chain 'P' and resid 3 through 31 removed outlier: 3.757A pdb=" N ARG P 20 " --> pdb=" O GLN P 16 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ARG P 21 " --> pdb=" O ASP P 17 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS P 26 " --> pdb=" O ALA P 22 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU P 27 " --> pdb=" O PHE P 23 " (cutoff:3.500A) Processing helix chain 'A' and resid 12 through 39 removed outlier: 3.681A pdb=" N GLU A 16 " --> pdb=" O GLN A 12 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ARG A 20 " --> pdb=" O GLU A 16 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N GLN A 35 " --> pdb=" O GLN A 31 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N VAL A 36 " --> pdb=" O LYS A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 53 through 59 Processing helix chain 'A' and resid 234 through 237 Processing helix chain 'A' and resid 265 through 278 Processing helix chain 'A' and resid 280 through 282 No H-bonds generated for 'chain 'A' and resid 280 through 282' Processing helix chain 'A' and resid 294 through 299 removed outlier: 3.684A pdb=" N ALA A 298 " --> pdb=" O GLN A 294 " (cutoff:3.500A) Processing helix chain 'A' and resid 308 through 311 No H-bonds generated for 'chain 'A' and resid 308 through 311' Processing helix chain 'A' and resid 332 through 352 removed outlier: 3.584A pdb=" N PHE A 345 " --> pdb=" O ILE A 341 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE A 348 " --> pdb=" O GLU A 344 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N SER A 352 " --> pdb=" O ILE A 348 " (cutoff:3.500A) Processing helix chain 'A' and resid 370 through 390 removed outlier: 3.711A pdb=" N VAL A 375 " --> pdb=" O ILE A 372 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N PHE A 376 " --> pdb=" O ARG A 373 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N ARG A 380 " --> pdb=" O ASN A 377 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 25 removed outlier: 3.601A pdb=" N GLU B 10 " --> pdb=" O GLN B 6 " (cutoff:3.500A) Processing helix chain 'G' and resid 7 through 23 Processing helix chain 'G' and resid 30 through 43 removed outlier: 3.621A pdb=" N MET G 38 " --> pdb=" O ALA G 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 29 through 31 No H-bonds generated for 'chain 'N' and resid 29 through 31' Processing helix chain 'N' and resid 62 through 64 No H-bonds generated for 'chain 'N' and resid 62 through 64' Processing helix chain 'N' and resid 88 through 90 No H-bonds generated for 'chain 'N' and resid 88 through 90' Processing sheet with id= A, first strand: chain 'R' and resid 126 through 130 Processing sheet with id= B, first strand: chain 'A' and resid 359 through 363 removed outlier: 7.090A pdb=" N VAL A 287 " --> pdb=" O TYR A 360 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N HIS A 362 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N LEU A 289 " --> pdb=" O HIS A 362 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N ILE A 244 " --> pdb=" O ILE A 288 " (cutoff:3.500A) removed outlier: 7.444A pdb=" N PHE A 290 " --> pdb=" O ILE A 244 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N PHE A 246 " --> pdb=" O PHE A 290 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ASN A 292 " --> pdb=" O PHE A 246 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N VAL A 248 " --> pdb=" O ASN A 292 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N VAL A 224 " --> pdb=" O LEU A 45 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N GLY A 47 " --> pdb=" O VAL A 224 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 58 through 63 removed outlier: 7.169A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N HIS B 91 " --> pdb=" O ILE B 81 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 102 through 105 removed outlier: 6.055A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.759A pdb=" N SER B 160 " --> pdb=" O SER B 147 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N CYS B 149 " --> pdb=" O VAL B 158 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N VAL B 158 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N PHE B 151 " --> pdb=" O GLN B 156 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N GLN B 156 " --> pdb=" O PHE B 151 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE B 157 " --> pdb=" O TRP B 169 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N THR B 165 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU B 168 " --> pdb=" O THR B 178 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N THR B 178 " --> pdb=" O LEU B 168 " (cutoff:3.500A) removed outlier: 6.203A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.858A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 187 through 192 removed outlier: 7.101A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.590A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N ILE B 232 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N ALA B 242 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N PHE B 234 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N ALA B 240 " --> pdb=" O PHE B 234 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 273 through 278 removed outlier: 6.744A pdb=" N GLY B 288 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N VAL B 276 " --> pdb=" O LEU B 286 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N LEU B 286 " --> pdb=" O VAL B 276 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N PHE B 278 " --> pdb=" O LEU B 284 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N LEU B 284 " --> pdb=" O PHE B 278 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'B' and resid 47 through 51 removed outlier: 6.927A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'N' and resid 3 through 7 Processing sheet with id= K, first strand: chain 'N' and resid 122 through 124 removed outlier: 3.571A pdb=" N SER N 49 " --> pdb=" O TRP N 36 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N ARG N 38 " --> pdb=" O TRP N 47 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N TRP N 47 " --> pdb=" O ARG N 38 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N SER N 59 " --> pdb=" O ASP N 50 " (cutoff:3.500A) 402 hydrogen bonds defined for protein. 1065 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: 2.63 Time building geometry restraints manager: 3.58 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2951 1.34 - 1.46: 1913 1.46 - 1.58: 4694 1.58 - 1.70: 0 1.70 - 1.82: 82 Bond restraints: 9640 Sorted by residual: bond pdb=" CA VAL B 40 " pdb=" C VAL B 40 " ideal model delta sigma weight residual 1.518 1.539 -0.021 1.13e-02 7.83e+03 3.43e+00 bond pdb=" C GLU A 327 " pdb=" N PRO A 328 " ideal model delta sigma weight residual 1.332 1.352 -0.020 1.30e-02 5.92e+03 2.35e+00 bond pdb=" CA ASN A 239 " pdb=" C ASN A 239 " ideal model delta sigma weight residual 1.523 1.549 -0.026 1.80e-02 3.09e+03 2.03e+00 bond pdb=" N HIS R 114 " pdb=" CA HIS R 114 " ideal model delta sigma weight residual 1.457 1.476 -0.018 1.29e-02 6.01e+03 1.99e+00 bond pdb=" C LEU R 331 " pdb=" N PRO R 332 " ideal model delta sigma weight residual 1.335 1.352 -0.018 1.28e-02 6.10e+03 1.95e+00 ... (remaining 9635 not shown) Histogram of bond angle deviations from ideal: 99.02 - 106.06: 174 106.06 - 113.09: 5231 113.09 - 120.12: 3501 120.12 - 127.16: 4059 127.16 - 134.19: 95 Bond angle restraints: 13060 Sorted by residual: angle pdb=" C THR N 61 " pdb=" N GLY N 62 " pdb=" CA GLY N 62 " ideal model delta sigma weight residual 120.03 125.08 -5.05 1.12e+00 7.97e-01 2.03e+01 angle pdb=" N VAL R 412 " pdb=" CA VAL R 412 " pdb=" C VAL R 412 " ideal model delta sigma weight residual 112.29 108.22 4.07 9.40e-01 1.13e+00 1.88e+01 angle pdb=" CA TYR R 191 " pdb=" CB TYR R 191 " pdb=" CG TYR R 191 " ideal model delta sigma weight residual 113.90 121.11 -7.21 1.80e+00 3.09e-01 1.60e+01 angle pdb=" C GLU A 370 " pdb=" N ASN A 371 " pdb=" CA ASN A 371 " ideal model delta sigma weight residual 120.54 125.61 -5.07 1.35e+00 5.49e-01 1.41e+01 angle pdb=" N PRO B 236 " pdb=" CA PRO B 236 " pdb=" C PRO B 236 " ideal model delta sigma weight residual 112.47 119.83 -7.36 2.06e+00 2.36e-01 1.28e+01 ... (remaining 13055 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.18: 5669 14.18 - 28.37: 262 28.37 - 42.55: 55 42.55 - 56.74: 23 56.74 - 70.92: 3 Dihedral angle restraints: 6012 sinusoidal: 2673 harmonic: 3339 Sorted by residual: dihedral pdb=" CB CYS R 281 " pdb=" SG CYS R 281 " pdb=" SG CYS R 351 " pdb=" CB CYS R 351 " ideal model delta sinusoidal sigma weight residual 93.00 129.14 -36.14 1 1.00e+01 1.00e-02 1.85e+01 dihedral pdb=" CA TRP B 169 " pdb=" C TRP B 169 " pdb=" N ASP B 170 " pdb=" CA ASP B 170 " ideal model delta harmonic sigma weight residual 180.00 161.93 18.07 0 5.00e+00 4.00e-02 1.31e+01 dihedral pdb=" CA LEU R 289 " pdb=" C LEU R 289 " pdb=" N TYR R 290 " pdb=" CA TYR R 290 " ideal model delta harmonic sigma weight residual 180.00 162.47 17.53 0 5.00e+00 4.00e-02 1.23e+01 ... (remaining 6009 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.065: 1146 0.065 - 0.130: 260 0.130 - 0.195: 27 0.195 - 0.260: 11 0.260 - 0.324: 6 Chirality restraints: 1450 Sorted by residual: chirality pdb=" C14 CLR R 601 " pdb=" C13 CLR R 601 " pdb=" C15 CLR R 601 " pdb=" C8 CLR R 601 " both_signs ideal model delta sigma weight residual False -2.32 -2.64 0.32 2.00e-01 2.50e+01 2.63e+00 chirality pdb=" C14 CLR R 602 " pdb=" C13 CLR R 602 " pdb=" C15 CLR R 602 " pdb=" C8 CLR R 602 " both_signs ideal model delta sigma weight residual False -2.32 -2.64 0.32 2.00e-01 2.50e+01 2.59e+00 chirality pdb=" C14 CLR R 603 " pdb=" C13 CLR R 603 " pdb=" C15 CLR R 603 " pdb=" C8 CLR R 603 " both_signs ideal model delta sigma weight residual False -2.32 -2.61 0.29 2.00e-01 2.50e+01 2.11e+00 ... (remaining 1447 not shown) Planarity restraints: 1621 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP G 48 " -0.045 5.00e-02 4.00e+02 6.93e-02 7.69e+00 pdb=" N PRO G 49 " 0.120 5.00e-02 4.00e+02 pdb=" CA PRO G 49 " -0.037 5.00e-02 4.00e+02 pdb=" CD PRO G 49 " -0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR A 325 " 0.034 5.00e-02 4.00e+02 5.21e-02 4.34e+00 pdb=" N PRO A 326 " -0.090 5.00e-02 4.00e+02 pdb=" CA PRO A 326 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO A 326 " 0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA VAL B 40 " -0.010 2.00e-02 2.50e+03 2.03e-02 4.12e+00 pdb=" C VAL B 40 " 0.035 2.00e-02 2.50e+03 pdb=" O VAL B 40 " -0.013 2.00e-02 2.50e+03 pdb=" N GLY B 41 " -0.012 2.00e-02 2.50e+03 ... (remaining 1618 not shown) Histogram of nonbonded interaction distances: 2.31 - 2.83: 2573 2.83 - 3.34: 8073 3.34 - 3.86: 14730 3.86 - 4.38: 16933 4.38 - 4.90: 29700 Nonbonded interactions: 72009 Sorted by model distance: nonbonded pdb=" OG SER B 331 " pdb=" OD1 ASP B 333 " model vdw 2.307 2.440 nonbonded pdb=" OH TYR R 195 " pdb=" OE2 GLU P 4 " model vdw 2.319 2.440 nonbonded pdb=" O TRP N 47 " pdb=" OG1 THR N 61 " model vdw 2.329 2.440 nonbonded pdb=" OD1 ASP N 50 " pdb=" OG SER N 59 " model vdw 2.338 2.440 nonbonded pdb=" NE2 HIS A 362 " pdb=" OD2 ASP A 378 " model vdw 2.358 2.520 ... (remaining 72004 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.010 Normalize map: mean=0, sd=1: 0.720 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 3.820 Check model and map are aligned: 0.130 Set scattering table: 0.090 Process input model: 28.950 Find NCS groups from input model: 0.260 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:11.360 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 45.400 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7613 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 : 0.005 0.039 9640 Z= 0.311 Angle : 0.902 7.995 13060 Z= 0.543 Chirality : 0.059 0.324 1450 Planarity : 0.005 0.069 1621 Dihedral : 9.167 70.921 3834 Min Nonbonded Distance : 2.307 Molprobity Statistics. All-atom Clashscore : 3.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 0.10 % Allowed : 0.51 % Favored : 99.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.40 (0.23), residues: 1124 helix: -0.38 (0.23), residues: 436 sheet: -0.75 (0.32), residues: 227 loop : -1.43 (0.26), residues: 461 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP B 99 HIS 0.013 0.002 HIS A 220 PHE 0.018 0.002 PHE B 199 TYR 0.030 0.002 TYR R 297 ARG 0.005 0.000 ARG P 11 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 203 time to evaluate : 1.020 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 307 LYS cc_start: 0.6003 (mmmt) cc_final: 0.5058 (mtmt) REVERT: N 46 GLU cc_start: 0.9068 (pt0) cc_final: 0.8853 (pt0) REVERT: N 53 GLN cc_start: 0.7796 (mp10) cc_final: 0.7546 (mp10) outliers start: 1 outliers final: 2 residues processed: 204 average time/residue: 1.1201 time to fit residues: 245.4862 Evaluate side-chains 126 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 124 time to evaluate : 1.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 285 LEU Chi-restraints excluded: chain B residue 325 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 93 optimal weight: 4.9990 chunk 84 optimal weight: 0.9990 chunk 46 optimal weight: 3.9990 chunk 28 optimal weight: 0.9990 chunk 56 optimal weight: 0.9980 chunk 44 optimal weight: 0.7980 chunk 87 optimal weight: 6.9990 chunk 33 optimal weight: 2.9990 chunk 52 optimal weight: 3.9990 chunk 64 optimal weight: 10.0000 chunk 100 optimal weight: 5.9990 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 42 HIS R 139 ASN R 140 HIS R 223 HIS R 225 HIS R 295 ASN P 32 HIS A 23 ASN B 88 ASN B 91 HIS B 266 HIS B 295 ASN ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 ASN ** N 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7748 moved from start: 0.1958 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 9640 Z= 0.254 Angle : 0.542 6.781 13060 Z= 0.286 Chirality : 0.042 0.134 1450 Planarity : 0.004 0.053 1621 Dihedral : 6.958 51.462 1710 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 5.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.16 % Favored : 98.84 % Rotamer: Outliers : 3.56 % Allowed : 9.26 % Favored : 87.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.12 (0.25), residues: 1124 helix: 1.03 (0.25), residues: 442 sheet: -0.50 (0.31), residues: 239 loop : -0.88 (0.29), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP R 298 HIS 0.007 0.001 HIS A 357 PHE 0.018 0.002 PHE B 222 TYR 0.018 0.002 TYR N 60 ARG 0.004 0.000 ARG A 389 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 182 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 147 time to evaluate : 1.023 Fit side-chains REVERT: R 312 MET cc_start: 0.6442 (OUTLIER) cc_final: 0.6235 (mpt) REVERT: A 356 ARG cc_start: 0.8198 (OUTLIER) cc_final: 0.7942 (mpp80) REVERT: A 370 GLU cc_start: 0.7927 (mp0) cc_final: 0.7493 (mp0) REVERT: B 42 ARG cc_start: 0.6198 (OUTLIER) cc_final: 0.5858 (mmt180) REVERT: B 181 THR cc_start: 0.8766 (p) cc_final: 0.8483 (p) outliers start: 35 outliers final: 15 residues processed: 160 average time/residue: 1.1001 time to fit residues: 189.4716 Evaluate side-chains 144 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 126 time to evaluate : 0.896 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 198 SER Chi-restraints excluded: chain R residue 312 MET Chi-restraints excluded: chain R residue 392 THR Chi-restraints excluded: chain A residue 356 ARG Chi-restraints excluded: chain B residue 42 ARG Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 178 THR Chi-restraints excluded: chain B residue 191 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain N residue 2 VAL Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain N residue 78 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 56 optimal weight: 1.9990 chunk 31 optimal weight: 0.0770 chunk 83 optimal weight: 5.9990 chunk 68 optimal weight: 0.8980 chunk 27 optimal weight: 0.9980 chunk 100 optimal weight: 0.0670 chunk 109 optimal weight: 1.9990 chunk 89 optimal weight: 2.9990 chunk 34 optimal weight: 2.9990 chunk 81 optimal weight: 5.9990 chunk 99 optimal weight: 5.9990 overall best weight: 0.8078 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 32 HIS A 239 ASN B 259 GLN ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 ASN ** N 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7730 moved from start: 0.2429 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 9640 Z= 0.167 Angle : 0.472 6.065 13060 Z= 0.249 Chirality : 0.040 0.135 1450 Planarity : 0.004 0.040 1621 Dihedral : 6.492 49.710 1705 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 5.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.33 % Favored : 98.67 % Rotamer: Outliers : 3.26 % Allowed : 12.51 % Favored : 84.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.25), residues: 1124 helix: 1.44 (0.25), residues: 441 sheet: -0.27 (0.32), residues: 244 loop : -0.61 (0.30), residues: 439 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP R 298 HIS 0.004 0.001 HIS A 357 PHE 0.012 0.001 PHE B 222 TYR 0.018 0.001 TYR N 60 ARG 0.004 0.000 ARG A 389 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 139 time to evaluate : 0.966 Fit side-chains revert: symmetry clash REVERT: A 370 GLU cc_start: 0.7950 (mp0) cc_final: 0.7578 (mp0) REVERT: B 19 ARG cc_start: 0.7751 (ttp-110) cc_final: 0.7029 (mtp85) REVERT: B 44 GLN cc_start: 0.7616 (mt0) cc_final: 0.6845 (mm-40) REVERT: B 198 LEU cc_start: 0.8807 (OUTLIER) cc_final: 0.8517 (mt) REVERT: B 217 MET cc_start: 0.8248 (pmt) cc_final: 0.7960 (pmm) REVERT: N 109 ASP cc_start: 0.8365 (p0) cc_final: 0.8049 (p0) outliers start: 32 outliers final: 15 residues processed: 153 average time/residue: 1.1822 time to fit residues: 194.1049 Evaluate side-chains 135 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 119 time to evaluate : 0.982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 412 VAL Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 191 SER Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain N residue 2 VAL Chi-restraints excluded: chain N residue 19 ARG Chi-restraints excluded: chain N residue 38 ARG Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain N residue 78 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 75 optimal weight: 0.8980 chunk 52 optimal weight: 8.9990 chunk 11 optimal weight: 2.9990 chunk 48 optimal weight: 2.9990 chunk 67 optimal weight: 0.9990 chunk 101 optimal weight: 0.5980 chunk 107 optimal weight: 6.9990 chunk 96 optimal weight: 7.9990 chunk 28 optimal weight: 5.9990 chunk 89 optimal weight: 2.9990 chunk 60 optimal weight: 0.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 32 HIS ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7784 moved from start: 0.2856 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 9640 Z= 0.241 Angle : 0.515 7.610 13060 Z= 0.269 Chirality : 0.042 0.241 1450 Planarity : 0.004 0.045 1621 Dihedral : 6.489 52.447 1705 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 3.97 % Allowed : 13.22 % Favored : 82.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.41 (0.25), residues: 1124 helix: 1.53 (0.26), residues: 441 sheet: -0.20 (0.32), residues: 236 loop : -0.66 (0.29), residues: 447 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP R 298 HIS 0.005 0.001 HIS A 357 PHE 0.014 0.002 PHE B 199 TYR 0.017 0.001 TYR N 60 ARG 0.006 0.000 ARG A 389 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 137 time to evaluate : 1.074 Fit side-chains REVERT: R 414 MET cc_start: 0.8183 (mtp) cc_final: 0.7983 (mtt) REVERT: R 471 LYS cc_start: 0.7595 (mttt) cc_final: 0.7333 (mttm) REVERT: A 356 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.7728 (ttp80) REVERT: A 370 GLU cc_start: 0.8009 (mp0) cc_final: 0.7578 (mp0) REVERT: B 19 ARG cc_start: 0.7720 (ttp-110) cc_final: 0.7371 (mtp85) REVERT: B 44 GLN cc_start: 0.7684 (mt0) cc_final: 0.6895 (mm-40) REVERT: B 46 ARG cc_start: 0.8073 (tpt170) cc_final: 0.7709 (tpp-160) REVERT: N 109 ASP cc_start: 0.8578 (p0) cc_final: 0.8236 (p0) outliers start: 39 outliers final: 23 residues processed: 156 average time/residue: 1.1635 time to fit residues: 194.6556 Evaluate side-chains 154 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 130 time to evaluate : 1.051 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 198 SER Chi-restraints excluded: chain R residue 412 VAL Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 356 ARG Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 161 SER Chi-restraints excluded: chain B residue 184 THR Chi-restraints excluded: chain B residue 191 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain N residue 2 VAL Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 37 VAL Chi-restraints excluded: chain N residue 38 ARG Chi-restraints excluded: chain N residue 46 GLU Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 104 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 1 optimal weight: 3.9990 chunk 79 optimal weight: 0.9990 chunk 44 optimal weight: 0.8980 chunk 91 optimal weight: 5.9990 chunk 74 optimal weight: 0.8980 chunk 0 optimal weight: 10.0000 chunk 54 optimal weight: 7.9990 chunk 96 optimal weight: 0.2980 chunk 27 optimal weight: 0.9990 chunk 36 optimal weight: 1.9990 chunk 21 optimal weight: 0.9990 overall best weight: 0.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7753 moved from start: 0.3070 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 9640 Z= 0.171 Angle : 0.472 7.289 13060 Z= 0.247 Chirality : 0.040 0.241 1450 Planarity : 0.004 0.049 1621 Dihedral : 6.244 52.372 1705 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 6.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 2.95 % Allowed : 15.46 % Favored : 81.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.25), residues: 1124 helix: 1.70 (0.25), residues: 444 sheet: -0.14 (0.32), residues: 236 loop : -0.66 (0.29), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP R 298 HIS 0.004 0.001 HIS A 357 PHE 0.010 0.001 PHE B 199 TYR 0.017 0.001 TYR N 60 ARG 0.005 0.000 ARG A 389 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 133 time to evaluate : 0.989 Fit side-chains revert: symmetry clash REVERT: R 289 LEU cc_start: 0.7532 (pp) cc_final: 0.7239 (mp) REVERT: R 407 LEU cc_start: 0.7514 (tp) cc_final: 0.7143 (mm) REVERT: A 356 ARG cc_start: 0.8355 (OUTLIER) cc_final: 0.7796 (ttp80) REVERT: A 370 GLU cc_start: 0.7976 (mp0) cc_final: 0.7603 (mp0) REVERT: A 389 ARG cc_start: 0.7541 (mmm-85) cc_final: 0.7292 (mtp85) REVERT: B 19 ARG cc_start: 0.7773 (ttp-110) cc_final: 0.7430 (mtp85) REVERT: B 44 GLN cc_start: 0.7617 (mt0) cc_final: 0.6915 (mm-40) REVERT: B 46 ARG cc_start: 0.8099 (tpt170) cc_final: 0.7729 (tpp-160) REVERT: N 38 ARG cc_start: 0.8426 (ptt180) cc_final: 0.8156 (ptm160) REVERT: N 109 ASP cc_start: 0.8511 (p0) cc_final: 0.8191 (p0) outliers start: 29 outliers final: 20 residues processed: 148 average time/residue: 1.1442 time to fit residues: 181.4986 Evaluate side-chains 146 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 125 time to evaluate : 1.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 412 VAL Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 356 ARG Chi-restraints excluded: chain B residue 76 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 184 THR Chi-restraints excluded: chain B residue 191 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain N residue 2 VAL Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 19 ARG Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 46 GLU Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain N residue 78 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 62 optimal weight: 9.9990 chunk 26 optimal weight: 3.9990 chunk 107 optimal weight: 3.9990 chunk 89 optimal weight: 3.9990 chunk 49 optimal weight: 0.7980 chunk 8 optimal weight: 0.6980 chunk 35 optimal weight: 0.9980 chunk 56 optimal weight: 2.9990 chunk 103 optimal weight: 5.9990 chunk 12 optimal weight: 3.9990 chunk 61 optimal weight: 1.9990 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7815 moved from start: 0.3406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 9640 Z= 0.270 Angle : 0.537 8.744 13060 Z= 0.279 Chirality : 0.043 0.228 1450 Planarity : 0.004 0.039 1621 Dihedral : 6.401 57.183 1705 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 7.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 3.97 % Allowed : 14.95 % Favored : 81.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.25), residues: 1124 helix: 1.66 (0.25), residues: 438 sheet: -0.26 (0.32), residues: 234 loop : -0.60 (0.29), residues: 452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP R 298 HIS 0.005 0.001 HIS A 357 PHE 0.014 0.002 PHE B 199 TYR 0.018 0.002 TYR A 339 ARG 0.003 0.000 ARG A 389 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 133 time to evaluate : 1.049 Fit side-chains revert: symmetry clash REVERT: R 321 LEU cc_start: 0.7993 (tm) cc_final: 0.7728 (tt) REVERT: R 407 LEU cc_start: 0.7553 (tp) cc_final: 0.7167 (mm) REVERT: A 356 ARG cc_start: 0.8384 (OUTLIER) cc_final: 0.7843 (ttp80) REVERT: A 370 GLU cc_start: 0.8019 (mp0) cc_final: 0.7596 (mp0) REVERT: A 389 ARG cc_start: 0.7727 (mmm-85) cc_final: 0.7462 (mtp85) REVERT: B 19 ARG cc_start: 0.7760 (ttp-110) cc_final: 0.7409 (mtp85) REVERT: B 44 GLN cc_start: 0.7652 (OUTLIER) cc_final: 0.7064 (mm-40) REVERT: B 46 ARG cc_start: 0.8246 (tpt170) cc_final: 0.7911 (ttm-80) REVERT: B 198 LEU cc_start: 0.8844 (OUTLIER) cc_final: 0.8613 (mt) REVERT: G 38 MET cc_start: 0.8221 (ttm) cc_final: 0.7827 (tpp) REVERT: G 58 GLU cc_start: 0.8305 (mm-30) cc_final: 0.7575 (tm-30) REVERT: N 109 ASP cc_start: 0.8657 (p0) cc_final: 0.8341 (p0) outliers start: 39 outliers final: 27 residues processed: 152 average time/residue: 1.1166 time to fit residues: 182.7507 Evaluate side-chains 158 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 128 time to evaluate : 0.938 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 198 SER Chi-restraints excluded: chain R residue 412 VAL Chi-restraints excluded: chain R residue 462 CYS Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 356 ARG Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 76 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 138 GLU Chi-restraints excluded: chain B residue 184 THR Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 191 SER Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 267 ASP Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain N residue 2 VAL Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 19 ARG Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 38 ARG Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain N residue 104 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 78 optimal weight: 3.9990 chunk 60 optimal weight: 0.9990 chunk 90 optimal weight: 5.9990 chunk 59 optimal weight: 0.0060 chunk 106 optimal weight: 2.9990 chunk 66 optimal weight: 0.6980 chunk 65 optimal weight: 1.9990 chunk 49 optimal weight: 0.9980 chunk 42 optimal weight: 1.9990 chunk 63 optimal weight: 6.9990 chunk 32 optimal weight: 5.9990 overall best weight: 0.9400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 139 ASN A 59 GLN A 239 ASN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7777 moved from start: 0.3512 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 9640 Z= 0.186 Angle : 0.477 8.775 13060 Z= 0.249 Chirality : 0.041 0.244 1450 Planarity : 0.003 0.042 1621 Dihedral : 6.113 58.049 1705 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 6.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 3.56 % Allowed : 15.36 % Favored : 81.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.25), residues: 1124 helix: 1.74 (0.26), residues: 442 sheet: -0.27 (0.32), residues: 239 loop : -0.52 (0.29), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 234 HIS 0.004 0.001 HIS A 357 PHE 0.010 0.001 PHE B 199 TYR 0.018 0.001 TYR N 60 ARG 0.003 0.000 ARG A 389 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 130 time to evaluate : 0.866 Fit side-chains revert: symmetry clash REVERT: R 289 LEU cc_start: 0.7523 (pp) cc_final: 0.7289 (mp) REVERT: R 407 LEU cc_start: 0.7523 (tp) cc_final: 0.7143 (mm) REVERT: A 356 ARG cc_start: 0.8392 (OUTLIER) cc_final: 0.7843 (ttp80) REVERT: A 370 GLU cc_start: 0.7971 (mp0) cc_final: 0.7614 (mp0) REVERT: A 389 ARG cc_start: 0.7656 (mmm-85) cc_final: 0.7446 (mtp85) REVERT: B 19 ARG cc_start: 0.7795 (ttp-110) cc_final: 0.7455 (mtp85) REVERT: B 44 GLN cc_start: 0.7564 (OUTLIER) cc_final: 0.7003 (mm-40) REVERT: B 46 ARG cc_start: 0.8198 (tpt170) cc_final: 0.7887 (ttm-80) REVERT: G 58 GLU cc_start: 0.8236 (mm-30) cc_final: 0.7616 (tm-30) REVERT: N 109 ASP cc_start: 0.8559 (p0) cc_final: 0.8255 (p0) outliers start: 35 outliers final: 25 residues processed: 144 average time/residue: 1.1627 time to fit residues: 179.6605 Evaluate side-chains 154 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 127 time to evaluate : 0.996 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 198 SER Chi-restraints excluded: chain R residue 412 VAL Chi-restraints excluded: chain R residue 462 CYS Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 356 ARG Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 76 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 138 GLU Chi-restraints excluded: chain B residue 184 THR Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 191 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain N residue 2 VAL Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 19 ARG Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 38 ARG Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain N residue 104 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 21 optimal weight: 0.9980 chunk 20 optimal weight: 2.9990 chunk 68 optimal weight: 2.9990 chunk 72 optimal weight: 1.9990 chunk 52 optimal weight: 8.9990 chunk 9 optimal weight: 10.0000 chunk 84 optimal weight: 3.9990 chunk 97 optimal weight: 3.9990 chunk 102 optimal weight: 0.8980 chunk 93 optimal weight: 2.9990 chunk 99 optimal weight: 0.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 340 ASN ** G 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7826 moved from start: 0.3721 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 9640 Z= 0.283 Angle : 0.542 9.981 13060 Z= 0.281 Chirality : 0.043 0.234 1450 Planarity : 0.004 0.046 1621 Dihedral : 6.372 57.260 1705 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 6.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 3.76 % Allowed : 15.97 % Favored : 80.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.43 (0.25), residues: 1124 helix: 1.58 (0.25), residues: 441 sheet: -0.40 (0.32), residues: 239 loop : -0.56 (0.29), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP R 298 HIS 0.005 0.001 HIS A 357 PHE 0.015 0.002 PHE B 199 TYR 0.018 0.002 TYR A 339 ARG 0.003 0.000 ARG B 197 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 126 time to evaluate : 0.995 Fit side-chains revert: symmetry clash REVERT: R 321 LEU cc_start: 0.7989 (tm) cc_final: 0.7724 (tt) REVERT: A 356 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7862 (ttp80) REVERT: A 370 GLU cc_start: 0.7983 (mp0) cc_final: 0.7587 (mp0) REVERT: A 389 ARG cc_start: 0.7730 (mmm-85) cc_final: 0.7524 (mtp85) REVERT: B 19 ARG cc_start: 0.7800 (ttp-110) cc_final: 0.7467 (mtp85) REVERT: B 44 GLN cc_start: 0.7544 (OUTLIER) cc_final: 0.7146 (mm-40) REVERT: B 46 ARG cc_start: 0.8329 (tpt170) cc_final: 0.8006 (ttm-80) REVERT: G 58 GLU cc_start: 0.8392 (mm-30) cc_final: 0.7630 (tm-30) outliers start: 37 outliers final: 29 residues processed: 146 average time/residue: 1.1519 time to fit residues: 180.7684 Evaluate side-chains 153 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 122 time to evaluate : 0.951 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 198 SER Chi-restraints excluded: chain R residue 346 LEU Chi-restraints excluded: chain R residue 412 VAL Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 356 ARG Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 76 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 138 GLU Chi-restraints excluded: chain B residue 184 THR Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 191 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain B residue 340 ASN Chi-restraints excluded: chain N residue 2 VAL Chi-restraints excluded: chain N residue 7 SER Chi-restraints excluded: chain N residue 19 ARG Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 37 VAL Chi-restraints excluded: chain N residue 38 ARG Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain N residue 104 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 102 optimal weight: 4.9990 chunk 60 optimal weight: 0.5980 chunk 43 optimal weight: 7.9990 chunk 78 optimal weight: 4.9990 chunk 30 optimal weight: 0.0870 chunk 90 optimal weight: 3.9990 chunk 94 optimal weight: 4.9990 chunk 99 optimal weight: 0.4980 chunk 65 optimal weight: 0.9990 chunk 105 optimal weight: 1.9990 chunk 64 optimal weight: 3.9990 overall best weight: 0.8362 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 239 ASN ** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 340 ASN ** N 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7776 moved from start: 0.3774 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 9640 Z= 0.179 Angle : 0.485 10.782 13060 Z= 0.251 Chirality : 0.041 0.240 1450 Planarity : 0.003 0.046 1621 Dihedral : 6.023 56.379 1705 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 3.15 % Allowed : 16.58 % Favored : 80.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.25), residues: 1124 helix: 1.72 (0.25), residues: 443 sheet: -0.23 (0.32), residues: 238 loop : -0.51 (0.29), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 234 HIS 0.003 0.001 HIS A 357 PHE 0.009 0.001 PHE B 199 TYR 0.019 0.001 TYR N 60 ARG 0.003 0.000 ARG A 389 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 132 time to evaluate : 0.939 Fit side-chains revert: symmetry clash REVERT: A 356 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7850 (ttp80) REVERT: A 370 GLU cc_start: 0.7942 (mp0) cc_final: 0.7563 (mp0) REVERT: B 19 ARG cc_start: 0.7781 (ttp-110) cc_final: 0.7450 (mtp85) REVERT: B 44 GLN cc_start: 0.7609 (OUTLIER) cc_final: 0.7122 (mm-40) REVERT: B 46 ARG cc_start: 0.8248 (tpt170) cc_final: 0.7916 (ttm-80) REVERT: G 58 GLU cc_start: 0.8102 (mm-30) cc_final: 0.7677 (tm-30) REVERT: N 109 ASP cc_start: 0.8425 (p0) cc_final: 0.8106 (p0) outliers start: 31 outliers final: 24 residues processed: 148 average time/residue: 1.0982 time to fit residues: 174.7659 Evaluate side-chains 153 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 127 time to evaluate : 0.903 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 198 SER Chi-restraints excluded: chain R residue 346 LEU Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 356 ARG Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 76 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 138 GLU Chi-restraints excluded: chain B residue 184 THR Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 191 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain N residue 2 VAL Chi-restraints excluded: chain N residue 19 ARG Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 38 ARG Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain N residue 104 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 50 optimal weight: 0.9980 chunk 73 optimal weight: 2.9990 chunk 110 optimal weight: 2.9990 chunk 101 optimal weight: 1.9990 chunk 88 optimal weight: 0.4980 chunk 9 optimal weight: 0.7980 chunk 68 optimal weight: 0.9980 chunk 53 optimal weight: 0.4980 chunk 69 optimal weight: 0.7980 chunk 93 optimal weight: 0.8980 chunk 26 optimal weight: 2.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 295 ASN B 340 ASN N 82 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7762 moved from start: 0.3858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 9640 Z= 0.169 Angle : 0.485 12.241 13060 Z= 0.248 Chirality : 0.041 0.231 1450 Planarity : 0.003 0.046 1621 Dihedral : 5.856 53.481 1705 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 7.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 2.54 % Allowed : 17.29 % Favored : 80.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.72 (0.25), residues: 1124 helix: 1.91 (0.25), residues: 440 sheet: -0.30 (0.32), residues: 241 loop : -0.47 (0.29), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 234 HIS 0.004 0.001 HIS A 357 PHE 0.009 0.001 PHE B 151 TYR 0.019 0.001 TYR N 60 ARG 0.002 0.000 ARG N 72 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2248 Ramachandran restraints generated. 1124 Oldfield, 0 Emsley, 1124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 157 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 132 time to evaluate : 1.054 Fit side-chains revert: symmetry clash REVERT: A 356 ARG cc_start: 0.8445 (OUTLIER) cc_final: 0.7840 (ttp80) REVERT: A 370 GLU cc_start: 0.7952 (mp0) cc_final: 0.7591 (mp0) REVERT: A 378 ASP cc_start: 0.7671 (m-30) cc_final: 0.7468 (m-30) REVERT: B 19 ARG cc_start: 0.7828 (ttp-110) cc_final: 0.7504 (mtp85) REVERT: B 44 GLN cc_start: 0.7504 (OUTLIER) cc_final: 0.7149 (mm-40) REVERT: B 46 ARG cc_start: 0.8253 (tpt170) cc_final: 0.7957 (ttm-80) REVERT: G 58 GLU cc_start: 0.8354 (mm-30) cc_final: 0.7740 (tm-30) REVERT: N 38 ARG cc_start: 0.8366 (OUTLIER) cc_final: 0.8100 (ttp-170) REVERT: N 109 ASP cc_start: 0.8458 (p0) cc_final: 0.8109 (p0) outliers start: 25 outliers final: 18 residues processed: 144 average time/residue: 1.1792 time to fit residues: 182.1061 Evaluate side-chains 148 residues out of total 983 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 127 time to evaluate : 0.960 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 346 LEU Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 356 ARG Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 184 THR Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 323 ASP Chi-restraints excluded: chain N residue 2 VAL Chi-restraints excluded: chain N residue 19 ARG Chi-restraints excluded: chain N residue 35 ASN Chi-restraints excluded: chain N residue 38 ARG Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain N residue 104 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 81 optimal weight: 0.5980 chunk 13 optimal weight: 2.9990 chunk 24 optimal weight: 10.0000 chunk 88 optimal weight: 1.9990 chunk 36 optimal weight: 0.8980 chunk 90 optimal weight: 1.9990 chunk 11 optimal weight: 2.9990 chunk 16 optimal weight: 2.9990 chunk 77 optimal weight: 2.9990 chunk 5 optimal weight: 0.9990 chunk 63 optimal weight: 4.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 239 ASN B 340 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4163 r_free = 0.4163 target = 0.180510 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3630 r_free = 0.3630 target = 0.128280 restraints weight = 10601.535| |-----------------------------------------------------------------------------| r_work (start): 0.3626 rms_B_bonded: 2.74 r_work: 0.3493 rms_B_bonded: 3.26 restraints_weight: 0.5000 r_work (final): 0.3493 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7152 moved from start: 0.3952 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 9640 Z= 0.240 Angle : 0.523 12.551 13060 Z= 0.269 Chirality : 0.042 0.228 1450 Planarity : 0.004 0.046 1621 Dihedral : 6.024 52.566 1705 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 6.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 2.64 % Allowed : 17.19 % Favored : 80.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.25), residues: 1124 helix: 1.78 (0.25), residues: 442 sheet: -0.34 (0.32), residues: 241 loop : -0.51 (0.29), residues: 441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 234 HIS 0.004 0.001 HIS A 357 PHE 0.012 0.001 PHE B 199 TYR 0.017 0.001 TYR N 60 ARG 0.002 0.000 ARG B 197 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3622.52 seconds wall clock time: 64 minutes 30.66 seconds (3870.66 seconds total)