Starting phenix.real_space_refine (version: 1.19rc7) on Tue Jan 5 17:40:21 2021 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x19_21993/01_2021/6x19_21993_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x19_21993/01_2021/6x19_21993.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x19_21993/01_2021/6x19_21993_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x19_21993/01_2021/6x19_21993_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x19_21993/01_2021/6x19_21993_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x19_21993/01_2021/6x19_21993.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x19_21993/01_2021/6x19_21993.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x19_21993/01_2021/6x19_21993_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x19_21993/01_2021/6x19_21993_updated.pdb" } resolution = 2.1 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 ------------------------------------------------------------------------------- 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= 0.003 Set model interpretation parameters Set stop_for_unknowns flag Set to: True Assert model is a single copy model Construct map_model_manager Extract box with map and model Check model and map are aligned Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "B PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.19rc7-4070/modules/chem_data/mon_lib" Total number of atoms: 10277 Number of models: 1 Model: "" Number of chains: 9 Chain: "A" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 350, 2876 Classifications: {'peptide': 350} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 13, 'TRANS': 336} Chain breaks: 2 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "B" Number of atoms: 2600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2600 Classifications: {'peptide': 338} 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: 3268 Number of conformers: 1 Conformer: "" Number of residues, atoms: 388, 3268 Unusual residues: {'UK1': 1} Classifications: {'undetermined': 1, 'peptide': 387} Link IDs: {'PTRANS': 14, 'TRANS': 372, None: 1} Not linked: pdbres="GLU R 423 " pdbres="UK1 R 501 " Chain breaks: 2 Chain: "A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 42 Classifications: {'water': 42} Link IDs: {None: 41} Chain: "B" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 56 Classifications: {'water': 56} Link IDs: {None: 55} Chain: "N" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 8 Classifications: {'water': 8} Link IDs: {None: 7} Chain: "R" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 30 Classifications: {'water': 30} Link IDs: {None: 29} Time building chain proxies: 5.66, per 1000 atoms: 0.55 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Number of scatterers: 10277 At special positions: 0 Unit cell: (115.37, 96.28, 170.15, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 62 16.00 F 2 9.00 O 2003 8.00 N 1748 7.00 C 6462 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 96 " distance=2.04 Simple disulfide: pdb=" SG CYS N 99 " - pdb=" SG CYS N 107 " distance=2.02 Simple disulfide: pdb=" SG CYS R 46 " - pdb=" SG CYS R 71 " distance=2.01 Simple disulfide: pdb=" SG CYS R 62 " - pdb=" SG CYS R 104 " distance=2.05 Simple disulfide: pdb=" SG CYS R 85 " - pdb=" SG CYS R 126 " distance=2.03 Simple disulfide: pdb=" SG CYS R 226 " - pdb=" SG CYS R 296 " distance=2.01 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amimo 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: 4.42 Conformation dependent library (CDL) restraints added in 1.6 seconds 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2386 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 42 helices and 11 sheets defined 41.3% alpha, 17.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.10 Creating SS restraints... Processing helix chain 'A' and resid 15 through 38 Processing helix chain 'A' and resid 53 through 63 Processing helix chain 'A' and resid 89 through 111 removed outlier: 3.990A pdb=" N GLN A 93 " --> pdb=" O THR A 90 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ALA A 109 " --> pdb=" O ILE A 106 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 133 Processing helix chain 'A' and resid 144 through 155 Processing helix chain 'A' and resid 157 through 165 Processing helix chain 'A' and resid 176 through 180 Processing helix chain 'A' and resid 182 through 186 Processing helix chain 'A' and resid 194 through 199 Processing helix chain 'A' and resid 234 through 238 Processing helix chain 'A' and resid 265 through 278 Processing helix chain 'A' and resid 294 through 303 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 313 through 317 Processing helix chain 'A' and resid 332 through 351 removed outlier: 3.848A pdb=" N ILE A 348 " --> pdb=" O GLU A 344 " (cutoff:3.500A) Processing helix chain 'A' and resid 371 through 390 Processing helix chain 'B' and resid 4 through 25 removed outlier: 3.728A pdb=" N ALA B 11 " --> pdb=" O LEU B 7 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU B 12 " --> pdb=" O ARG B 8 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 33 No H-bonds generated for 'chain 'B' and resid 30 through 33' Processing helix chain 'G' and resid 9 through 23 removed outlier: 3.548A pdb=" N GLN G 18 " --> pdb=" O LYS G 14 " (cutoff:3.500A) Processing helix chain 'G' and resid 30 through 43 Processing helix chain 'G' and resid 45 through 47 No H-bonds generated for 'chain 'G' and resid 45 through 47' 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 helix chain 'N' and resid 109 through 111 No H-bonds generated for 'chain 'N' and resid 109 through 111' Processing helix chain 'R' and resid 32 through 52 removed outlier: 4.029A pdb=" N GLN R 37 " --> pdb=" O TRP R 33 " (cutoff:3.500A) Processing helix chain 'R' and resid 114 through 116 No H-bonds generated for 'chain 'R' and resid 114 through 116' Processing helix chain 'R' and resid 124 through 126 No H-bonds generated for 'chain 'R' and resid 124 through 126' Processing helix chain 'R' and resid 137 through 140 No H-bonds generated for 'chain 'R' and resid 137 through 140' Processing helix chain 'R' and resid 142 through 166 Processing helix chain 'R' and resid 170 through 172 No H-bonds generated for 'chain 'R' and resid 170 through 172' Processing helix chain 'R' and resid 175 through 207 Processing helix chain 'R' and resid 211 through 222 removed outlier: 5.074A pdb=" N ASP R 215 " --> pdb=" O HIS R 212 " (cutoff:3.500A) Processing helix chain 'R' and resid 224 through 256 Processing helix chain 'R' and resid 262 through 274 removed outlier: 3.698A pdb=" N PHE R 266 " --> pdb=" O GLU R 262 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ARG R 267 " --> pdb=" O GLN R 263 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU R 268 " --> pdb=" O TRP R 264 " (cutoff:3.500A) Processing helix chain 'R' and resid 276 through 291 removed outlier: 3.686A pdb=" N VAL R 281 " --> pdb=" O LEU R 278 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N VAL R 282 " --> pdb=" O LEU R 279 " (cutoff:3.500A) Proline residue: R 283 - end of helix removed outlier: 3.504A pdb=" N VAL R 287 " --> pdb=" O TRP R 284 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N TYR R 291 " --> pdb=" O LYS R 288 " (cutoff:3.500A) Processing helix chain 'R' and resid 305 through 337 removed outlier: 5.282A pdb=" N LEU R 311 " --> pdb=" O ILE R 308 " (cutoff:3.500A) Proline residue: R 312 - end of helix removed outlier: 3.602A pdb=" N PHE R 315 " --> pdb=" O PRO R 312 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N VAL R 319 " --> pdb=" O ALA R 316 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU R 322 " --> pdb=" O VAL R 319 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N VAL R 327 " --> pdb=" O PHE R 324 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N CYS R 329 " --> pdb=" O ARG R 326 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS R 336 " --> pdb=" O SER R 333 " (cutoff:3.500A) Processing helix chain 'R' and resid 342 through 360 Proline residue: R 358 - end of helix Processing helix chain 'R' and resid 362 through 369 Processing helix chain 'R' and resid 379 through 392 removed outlier: 3.691A pdb=" N LYS R 383 " --> pdb=" O LEU R 379 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU R 387 " --> pdb=" O LYS R 383 " (cutoff:3.500A) Processing helix chain 'R' and resid 394 through 402 Processing helix chain 'R' and resid 407 through 422 Processing sheet with id= A, first strand: chain 'A' and resid 359 through 363 removed outlier: 7.099A pdb=" N VAL A 287 " --> pdb=" O TYR A 360 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N HIS A 362 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N LEU A 289 " --> pdb=" O HIS A 362 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA A 243 " --> pdb=" O ARG A 42 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N ASN A 218 " --> pdb=" O HIS A 41 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N LEU A 43 " --> pdb=" O ASN A 218 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N HIS A 220 " --> pdb=" O LEU A 43 " (cutoff:3.500A) removed outlier: 7.277A pdb=" N LEU A 45 " --> pdb=" O HIS A 220 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N PHE A 222 " --> pdb=" O LEU A 45 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N GLY A 47 " --> pdb=" O PHE A 222 " (cutoff:3.500A) removed outlier: 8.294A pdb=" N VAL A 224 " --> pdb=" O GLY A 47 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.892A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.884A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.764A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.555A pdb=" N SER B 160 " --> pdb=" O SER B 147 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N CYS B 149 " --> pdb=" O VAL B 158 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL B 158 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N PHE B 151 " --> pdb=" O GLN B 156 " (cutoff:3.500A) removed outlier: 7.441A pdb=" N GLN B 156 " --> pdb=" O PHE B 151 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.813A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.738A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.349A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N SER B 207 " --> pdb=" O ALA B 203 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.605A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE B 232 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N ALA B 242 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N PHE B 234 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N ALA B 240 " --> pdb=" O PHE B 234 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N THR B 249 " --> pdb=" O SER B 245 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'B' and resid 273 through 278 removed outlier: 6.439A pdb=" N GLY B 288 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N VAL B 276 " --> pdb=" O LEU B 286 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N LEU B 286 " --> pdb=" O VAL B 276 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N PHE B 278 " --> pdb=" O LEU B 284 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N LEU B 284 " --> pdb=" O PHE B 278 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 46 through 51 removed outlier: 3.562A pdb=" N ARG B 46 " --> pdb=" O ASN B 340 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'N' and resid 3 through 7 Processing sheet with id= J, first strand: chain 'N' and resid 93 through 98 removed outlier: 5.970A pdb=" N ARG N 38 " --> pdb=" O TRP N 47 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N TRP N 47 " --> pdb=" O ARG N 38 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'R' and resid 80 through 83 451 hydrogen bonds defined for protein. 1149 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: 3.36 Time building geometry restraints manager: 4.78 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 1661 1.32 - 1.44: 2925 1.44 - 1.57: 5697 1.57 - 1.69: 11 1.69 - 1.82: 85 Bond restraints: 10379 Sorted by residual: bond pdb=" C03 UK1 R 501 " pdb=" N07 UK1 R 501 " ideal model delta sigma weight residual 1.484 1.722 -0.238 2.00e-02 2.50e+03 1.41e+02 bond pdb=" C46 UK1 R 501 " pdb=" C51 UK1 R 501 " ideal model delta sigma weight residual 1.389 1.546 -0.157 2.00e-02 2.50e+03 6.14e+01 bond pdb=" C46 UK1 R 501 " pdb=" N43 UK1 R 501 " ideal model delta sigma weight residual 1.477 1.628 -0.151 2.00e-02 2.50e+03 5.69e+01 bond pdb=" C28 UK1 R 501 " pdb=" C60 UK1 R 501 " ideal model delta sigma weight residual 1.526 1.674 -0.148 2.00e-02 2.50e+03 5.46e+01 bond pdb=" C25 UK1 R 501 " pdb=" N24 UK1 R 501 " ideal model delta sigma weight residual 1.385 1.516 -0.131 2.00e-02 2.50e+03 4.32e+01 ... (remaining 10374 not shown) Histogram of bond angle deviations from ideal: 70.00 - 83.47: 1 83.47 - 96.94: 0 96.94 - 110.41: 2475 110.41 - 123.87: 11019 123.87 - 137.34: 591 Bond angle restraints: 14086 Sorted by residual: angle pdb=" C21 UK1 R 501 " pdb=" C23 UK1 R 501 " pdb=" C27 UK1 R 501 " ideal model delta sigma weight residual 56.15 125.89 -69.74 3.00e+00 1.11e-01 5.40e+02 angle pdb=" C25 UK1 R 501 " pdb=" N24 UK1 R 501 " pdb=" C28 UK1 R 501 " ideal model delta sigma weight residual 89.04 134.06 -45.02 3.00e+00 1.11e-01 2.25e+02 angle pdb=" C23 UK1 R 501 " pdb=" N24 UK1 R 501 " pdb=" C28 UK1 R 501 " ideal model delta sigma weight residual 162.15 119.90 42.25 3.00e+00 1.11e-01 1.98e+02 angle pdb=" C28 UK1 R 501 " pdb=" C57 UK1 R 501 " pdb=" C58 UK1 R 501 " ideal model delta sigma weight residual 109.48 70.00 39.48 3.00e+00 1.11e-01 1.73e+02 angle pdb=" N PRO A 115 " pdb=" CA PRO A 115 " pdb=" C PRO A 115 " ideal model delta sigma weight residual 110.70 99.23 11.47 1.22e+00 6.72e-01 8.83e+01 ... (remaining 14081 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.78: 5570 17.78 - 35.56: 469 35.56 - 53.34: 72 53.34 - 71.12: 25 71.12 - 88.89: 11 Dihedral angle restraints: 6147 sinusoidal: 2462 harmonic: 3685 Sorted by residual: dihedral pdb=" CA PHE N 108 " pdb=" C PHE N 108 " pdb=" N ASP N 109 " pdb=" CA ASP N 109 " ideal model delta harmonic sigma weight residual -180.00 -153.06 -26.94 0 5.00e+00 4.00e-02 2.90e+01 dihedral pdb=" C ASN A 371 " pdb=" N ASN A 371 " pdb=" CA ASN A 371 " pdb=" CB ASN A 371 " ideal model delta harmonic sigma weight residual -122.60 -135.35 12.75 0 2.50e+00 1.60e-01 2.60e+01 dihedral pdb=" C ARG A 317 " pdb=" N ARG A 317 " pdb=" CA ARG A 317 " pdb=" CB ARG A 317 " ideal model delta harmonic sigma weight residual -122.60 -110.51 -12.09 0 2.50e+00 1.60e-01 2.34e+01 ... (remaining 6144 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.090: 1275 0.090 - 0.179: 200 0.179 - 0.269: 45 0.269 - 0.358: 17 0.358 - 0.448: 5 Chirality restraints: 1542 Sorted by residual: chirality pdb=" CA ASP R 293 " pdb=" N ASP R 293 " pdb=" C ASP R 293 " pdb=" CB ASP R 293 " both_signs ideal model delta sigma weight residual False 2.51 2.06 0.45 2.00e-01 2.50e+01 5.01e+00 chirality pdb=" C28 UK1 R 501 " pdb=" C57 UK1 R 501 " pdb=" C60 UK1 R 501 " pdb=" N24 UK1 R 501 " both_signs ideal model delta sigma weight residual False -2.64 -2.20 -0.44 2.00e-01 2.50e+01 4.78e+00 chirality pdb=" CA ASN A 371 " pdb=" N ASN A 371 " pdb=" C ASN A 371 " pdb=" CB ASN A 371 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.16e+00 ... (remaining 1539 not shown) Planarity restraints: 1793 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU R 290 " -0.013 2.00e-02 2.50e+03 2.59e-02 6.71e+00 pdb=" C LEU R 290 " 0.045 2.00e-02 2.50e+03 pdb=" O LEU R 290 " -0.016 2.00e-02 2.50e+03 pdb=" N TYR R 291 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TYR R 101 " -0.013 2.00e-02 2.50e+03 2.58e-02 6.66e+00 pdb=" C TYR R 101 " 0.045 2.00e-02 2.50e+03 pdb=" O TYR R 101 " -0.017 2.00e-02 2.50e+03 pdb=" N ARG R 102 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU A 155 " -0.013 2.00e-02 2.50e+03 2.58e-02 6.64e+00 pdb=" C GLU A 155 " 0.045 2.00e-02 2.50e+03 pdb=" O GLU A 155 " -0.017 2.00e-02 2.50e+03 pdb=" N ASP A 156 " -0.015 2.00e-02 2.50e+03 ... (remaining 1790 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.69: 303 2.69 - 3.24: 10570 3.24 - 3.79: 16952 3.79 - 4.35: 24311 4.35 - 4.90: 37159 Nonbonded interactions: 89295 Sorted by model distance: nonbonded pdb=" OH TYR B 105 " pdb=" O HOH B 401 " model vdw 2.134 2.440 nonbonded pdb=" OD1 ASP A 141 " pdb=" CD PRO A 143 " model vdw 2.158 3.440 nonbonded pdb=" OE1 GLU A 392 " pdb=" O HOH A 401 " model vdw 2.185 2.440 nonbonded pdb=" OE2 GLU A 209 " pdb=" O HOH A 402 " model vdw 2.244 2.440 nonbonded pdb=" N GLU A 145 " pdb=" OE1 GLU A 145 " model vdw 2.269 2.520 ... (remaining 89290 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Set up NCS constraints 0 10277 True True No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 62 5.16 5 C 6462 2.51 5 N 1748 2.21 5 O 2003 1.98 5 F 2 1.80 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.940 Set model interpretation parameters: 0.210 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 6.510 Check model and map are aligned: 0.000 Convert atoms to be neutral: 0.040 Process input model: 32.870 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Set scattering table: 0.010 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:11.910 Internal consistency checks: 0.000 Total: 52.530 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8359 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.009 0.238 10379 Angle : 1.476 69.741 14086 Chirality : 0.079 0.448 1542 Planarity : 0.005 0.047 1793 Dihedral : 14.121 88.894 3743 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 12.47 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.66 % Favored : 97.26 % Rotamer Outliers : 1.01 % Cbeta Deviations : 0.50 % 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: -1.61 (0.22), residues: 1240 helix: -1.26 (0.20), residues: 519 sheet: -0.58 (0.31), residues: 241 loop : -0.83 (0.28), residues: 480 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 11 poor density : 179 time to evaluate : 1.319 Fit side-chains outliers start: 11 outliers final: 1 residues processed: 187 average time/residue: 1.5288 time to fit residues: 288.0259 Evaluate side-chains 126 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 1 poor density : 125 time to evaluate : 1.252 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 1 residues processed: 0 time to fit residues: 1.7751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 103 optimal weight: 3.9990 chunk 93 optimal weight: 7.9990 chunk 51 optimal weight: 0.2980 chunk 31 optimal weight: 0.9980 chunk 62 optimal weight: 1.9990 chunk 49 optimal weight: 5.9990 chunk 96 optimal weight: 1.9990 chunk 37 optimal weight: 6.9990 chunk 58 optimal weight: 0.6980 chunk 71 optimal weight: 0.8980 chunk 111 optimal weight: 0.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 GLN ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 387 HIS B 44 GLN B 176 GLN B 268 ASN G 59 ASN N 31 ASN R 45 GLN R 99 HIS R 140 GLN R 263 GLN R 338 ASN R 407 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8382 moved from start: 0.1952 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.003 0.043 10379 Angle : 0.787 39.495 14086 Chirality : 0.044 0.487 1542 Planarity : 0.005 0.044 1793 Dihedral : 5.686 56.149 1390 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer Outliers : 1.38 % 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 (0.23), residues: 1240 helix: 0.29 (0.21), residues: 530 sheet: -0.29 (0.32), residues: 244 loop : -0.15 (0.29), residues: 466 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 15 poor density : 118 time to evaluate : 1.356 Fit side-chains outliers start: 15 outliers final: 3 residues processed: 130 average time/residue: 1.8034 time to fit residues: 236.7072 Evaluate side-chains 112 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 3 poor density : 109 time to evaluate : 1.247 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 2 residues processed: 1 average time/residue: 0.1141 time to fit residues: 1.8318 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 62 optimal weight: 3.9990 chunk 34 optimal weight: 0.9990 chunk 92 optimal weight: 8.9990 chunk 76 optimal weight: 4.9990 chunk 30 optimal weight: 6.9990 chunk 111 optimal weight: 2.9990 chunk 120 optimal weight: 3.9990 chunk 99 optimal weight: 1.9990 chunk 110 optimal weight: 4.9990 chunk 38 optimal weight: 2.9990 chunk 89 optimal weight: 1.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 16 ASN B 17 GLN B 44 GLN B 88 ASN B 176 GLN B 268 ASN G 59 ASN N 1 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8452 moved from start: 0.2341 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.005 0.054 10379 Angle : 0.838 38.755 14086 Chirality : 0.046 0.446 1542 Planarity : 0.005 0.048 1793 Dihedral : 5.869 56.773 1390 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 6.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer Outliers : 2.02 % 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: 0.34 (0.24), residues: 1240 helix: 0.72 (0.22), residues: 528 sheet: -0.02 (0.32), residues: 248 loop : -0.01 (0.30), residues: 464 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 22 poor density : 117 time to evaluate : 1.302 Fit side-chains outliers start: 22 outliers final: 12 residues processed: 130 average time/residue: 1.6185 time to fit residues: 212.5568 Evaluate side-chains 123 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 12 poor density : 111 time to evaluate : 1.256 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 8 residues processed: 4 average time/residue: 0.5593 time to fit residues: 3.9687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 110 optimal weight: 0.0040 chunk 84 optimal weight: 4.9990 chunk 58 optimal weight: 0.8980 chunk 12 optimal weight: 3.9990 chunk 53 optimal weight: 0.6980 chunk 75 optimal weight: 8.9990 chunk 112 optimal weight: 1.9990 chunk 118 optimal weight: 0.0570 chunk 106 optimal weight: 4.9990 chunk 32 optimal weight: 3.9990 chunk 99 optimal weight: 2.9990 overall best weight: 0.7312 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 16 ASN B 17 GLN B 88 ASN B 268 ASN G 59 ASN R 407 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8395 moved from start: 0.2677 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.002 0.044 10379 Angle : 0.739 37.881 14086 Chirality : 0.043 0.552 1542 Planarity : 0.004 0.052 1793 Dihedral : 5.363 55.401 1390 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 6.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer Outliers : 1.74 % 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: 0.79 (0.24), residues: 1240 helix: 1.22 (0.22), residues: 528 sheet: 0.14 (0.33), residues: 240 loop : 0.09 (0.30), residues: 472 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 19 poor density : 115 time to evaluate : 1.176 Fit side-chains outliers start: 19 outliers final: 6 residues processed: 127 average time/residue: 1.6297 time to fit residues: 208.7738 Evaluate side-chains 115 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 6 poor density : 109 time to evaluate : 1.272 Switching outliers to nearest non-outliers outliers start: 6 outliers final: 5 residues processed: 1 average time/residue: 0.1651 time to fit residues: 1.8953 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 67 optimal weight: 5.9990 chunk 1 optimal weight: 2.9990 chunk 88 optimal weight: 6.9990 chunk 49 optimal weight: 3.9990 chunk 101 optimal weight: 0.8980 chunk 82 optimal weight: 0.7980 chunk 0 optimal weight: 10.0000 chunk 60 optimal weight: 0.6980 chunk 106 optimal weight: 3.9990 chunk 30 optimal weight: 6.9990 chunk 40 optimal weight: 4.9990 overall best weight: 1.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 16 ASN B 17 GLN B 268 ASN G 59 ASN R 212 HIS R 407 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8449 moved from start: 0.2726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.004 0.051 10379 Angle : 0.807 38.761 14086 Chirality : 0.045 0.424 1542 Planarity : 0.004 0.052 1793 Dihedral : 5.669 56.421 1390 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 6.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer Outliers : 1.93 % 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: 0.86 (0.24), residues: 1240 helix: 1.22 (0.22), residues: 522 sheet: 0.27 (0.33), residues: 239 loop : 0.17 (0.30), residues: 479 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 21 poor density : 109 time to evaluate : 1.206 Fit side-chains outliers start: 21 outliers final: 12 residues processed: 125 average time/residue: 1.5656 time to fit residues: 197.6806 Evaluate side-chains 117 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 12 poor density : 105 time to evaluate : 1.294 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 9 residues processed: 3 average time/residue: 0.7255 time to fit residues: 3.9043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 107 optimal weight: 0.1980 chunk 23 optimal weight: 0.9980 chunk 69 optimal weight: 6.9990 chunk 29 optimal weight: 0.7980 chunk 119 optimal weight: 2.9990 chunk 98 optimal weight: 0.0040 chunk 55 optimal weight: 0.9990 chunk 9 optimal weight: 10.0000 chunk 39 optimal weight: 2.9990 chunk 62 optimal weight: 3.9990 chunk 114 optimal weight: 1.9990 overall best weight: 0.5994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 35 GLN A 59 GLN A 98 ASN B 16 ASN B 17 GLN B 268 ASN G 59 ASN N 1 GLN R 47 GLN R 407 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.2977 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.002 0.044 10379 Angle : 0.730 37.799 14086 Chirality : 0.042 0.574 1542 Planarity : 0.004 0.053 1793 Dihedral : 5.219 55.038 1390 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 5.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.77 % Favored : 98.23 % Rotamer Outliers : 2.02 % 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: 1.07 (0.24), residues: 1240 helix: 1.50 (0.23), residues: 526 sheet: 0.32 (0.33), residues: 239 loop : 0.16 (0.30), residues: 475 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 135 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 22 poor density : 113 time to evaluate : 1.323 Fit side-chains outliers start: 22 outliers final: 10 residues processed: 130 average time/residue: 1.4984 time to fit residues: 196.9129 Evaluate side-chains 121 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 10 poor density : 111 time to evaluate : 1.180 Switching outliers to nearest non-outliers outliers start: 10 outliers final: 9 residues processed: 2 average time/residue: 0.6619 time to fit residues: 2.9809 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 13 optimal weight: 30.0000 chunk 67 optimal weight: 4.9990 chunk 86 optimal weight: 5.9990 chunk 100 optimal weight: 3.9990 chunk 66 optimal weight: 4.9990 chunk 118 optimal weight: 4.9990 chunk 74 optimal weight: 1.9990 chunk 72 optimal weight: 0.0050 chunk 54 optimal weight: 7.9990 chunk 73 optimal weight: 3.9990 chunk 47 optimal weight: 0.9990 overall best weight: 2.2002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 268 ASN G 59 ASN N 1 GLN R 47 GLN R 407 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8455 moved from start: 0.2890 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.004 0.053 10379 Angle : 0.817 38.557 14086 Chirality : 0.045 0.432 1542 Planarity : 0.005 0.050 1793 Dihedral : 5.636 57.210 1390 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 6.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer Outliers : 2.11 % 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: 0.90 (0.24), residues: 1240 helix: 1.29 (0.22), residues: 521 sheet: 0.28 (0.33), residues: 240 loop : 0.15 (0.29), residues: 479 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 23 poor density : 111 time to evaluate : 1.369 Fit side-chains outliers start: 23 outliers final: 11 residues processed: 128 average time/residue: 1.6032 time to fit residues: 207.3358 Evaluate side-chains 119 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 11 poor density : 108 time to evaluate : 1.296 Switching outliers to nearest non-outliers outliers start: 11 outliers final: 9 residues processed: 2 average time/residue: 0.1322 time to fit residues: 2.0540 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 70 optimal weight: 2.9990 chunk 35 optimal weight: 1.9990 chunk 23 optimal weight: 1.9990 chunk 22 optimal weight: 2.9990 chunk 75 optimal weight: 6.9990 chunk 80 optimal weight: 4.9990 chunk 58 optimal weight: 0.6980 chunk 11 optimal weight: 0.4980 chunk 93 optimal weight: 10.0000 chunk 107 optimal weight: 5.9990 chunk 113 optimal weight: 0.9980 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 35 GLN B 17 GLN B 268 ASN G 59 ASN N 1 GLN R 407 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8429 moved from start: 0.2982 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.003 0.046 10379 Angle : 0.769 38.147 14086 Chirality : 0.043 0.494 1542 Planarity : 0.004 0.060 1793 Dihedral : 5.439 55.776 1390 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.10 % Favored : 97.90 % Rotamer Outliers : 1.38 % 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: 0.98 (0.24), residues: 1240 helix: 1.40 (0.23), residues: 521 sheet: 0.31 (0.33), residues: 239 loop : 0.15 (0.29), residues: 480 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 15 poor density : 107 time to evaluate : 1.299 Fit side-chains outliers start: 15 outliers final: 10 residues processed: 119 average time/residue: 1.5746 time to fit residues: 189.5614 Evaluate side-chains 117 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 10 poor density : 107 time to evaluate : 1.315 Switching outliers to nearest non-outliers outliers start: 10 outliers final: 9 residues processed: 1 average time/residue: 0.1655 time to fit residues: 1.9574 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 103 optimal weight: 6.9990 chunk 110 optimal weight: 2.9990 chunk 113 optimal weight: 0.2980 chunk 66 optimal weight: 4.9990 chunk 48 optimal weight: 0.8980 chunk 86 optimal weight: 2.9990 chunk 33 optimal weight: 4.9990 chunk 99 optimal weight: 5.9990 chunk 104 optimal weight: 6.9990 chunk 72 optimal weight: 3.9990 chunk 116 optimal weight: 3.9990 overall best weight: 2.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 35 GLN B 17 GLN B 268 ASN G 59 ASN N 1 GLN R 407 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8459 moved from start: 0.2979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.004 0.052 10379 Angle : 0.822 38.401 14086 Chirality : 0.046 0.438 1542 Planarity : 0.005 0.049 1793 Dihedral : 5.678 56.891 1390 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 6.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer Outliers : 1.65 % 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: 0.86 (0.24), residues: 1240 helix: 1.27 (0.22), residues: 520 sheet: 0.28 (0.33), residues: 239 loop : 0.10 (0.29), residues: 481 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 18 poor density : 111 time to evaluate : 1.250 Fit side-chains outliers start: 18 outliers final: 10 residues processed: 126 average time/residue: 1.5967 time to fit residues: 203.2608 Evaluate side-chains 118 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 10 poor density : 108 time to evaluate : 1.177 Switching outliers to nearest non-outliers outliers start: 10 outliers final: 9 residues processed: 1 average time/residue: 0.1573 time to fit residues: 1.8429 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 71 optimal weight: 1.9990 chunk 55 optimal weight: 5.9990 chunk 81 optimal weight: 0.9980 chunk 122 optimal weight: 0.7980 chunk 112 optimal weight: 1.9990 chunk 97 optimal weight: 1.9990 chunk 10 optimal weight: 5.9990 chunk 75 optimal weight: 1.9990 chunk 59 optimal weight: 0.6980 chunk 77 optimal weight: 2.9990 chunk 103 optimal weight: 2.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 35 GLN B 17 GLN B 268 ASN G 59 ASN N 1 GLN R 407 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8434 moved from start: 0.3060 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.003 0.046 10379 Angle : 0.779 38.110 14086 Chirality : 0.043 0.481 1542 Planarity : 0.004 0.063 1793 Dihedral : 5.478 55.662 1390 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer Outliers : 1.19 % 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: 0.96 (0.24), residues: 1240 helix: 1.40 (0.23), residues: 520 sheet: 0.28 (0.33), residues: 239 loop : 0.14 (0.29), residues: 481 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2480 Ramachandran restraints generated. 1240 Oldfield and 0 Emsley and 1240 emsley8k. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 13 poor density : 106 time to evaluate : 1.330 Fit side-chains outliers start: 13 outliers final: 10 residues processed: 116 average time/residue: 1.6242 time to fit residues: 190.5961 Evaluate side-chains 114 residues out of total 1095 (non-ALA, GLY, PRO) need a fit. rotamer outliers: 10 poor density : 104 time to evaluate : 1.351 Switching outliers to nearest non-outliers outliers start: 10 outliers final: 9 residues processed: 1 average time/residue: 0.1074 time to fit residues: 1.9229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 29 optimal weight: 0.6980 chunk 89 optimal weight: 9.9990 chunk 14 optimal weight: 10.0000 chunk 27 optimal weight: 0.9990 chunk 97 optimal weight: 0.9980 chunk 40 optimal weight: 4.9990 chunk 100 optimal weight: 2.9990 chunk 12 optimal weight: 6.9990 chunk 18 optimal weight: 3.9990 chunk 85 optimal weight: 6.9990 chunk 5 optimal weight: 6.9990 overall best weight: 1.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 35 GLN A 54 ASN B 17 GLN B 156 GLN B 268 ASN G 59 ASN N 1 GLN R 47 GLN R 407 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Group ADP refinement ******************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4121 r_free = 0.4121 target = 0.166845 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 73)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.102964 restraints weight = 11676.720| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 69)----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.106085 restraints weight = 6527.220| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 59)----------------| | r_work = 0.3382 r_free = 0.3382 target = 0.107971 restraints weight = 5010.414| |-----------------------------------------------------------------------------| GEOMETRY RESTRAINTS LIBRARY: GEOSTD + MONOMER LIBRARY + CDL V1.2 DEVIATIONS FROM IDEAL VALUES. BOND : 0.004 0.051 10379 ANGLE : 0.815 38.465 14086 CHIRALITY : 0.045 0.428 1542 PLANARITY : 0.004 0.052 1793 DIHEDRAL : 5.621 56.587 1390 MIN NONBONDED DISTANCE : 2.079 MOLPROBITY STATISTICS. ALL-ATOM CLASHSCORE : 6.08 RAMACHANDRAN PLOT: OUTLIERS : 0.00 % ALLOWED : 2.58 % FAVORED : 97.42 % ROTAMER OUTLIERS : 1.28 % 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: 0.91 (0.24), RESIDUES: 1240 HELIX: 1.35 (0.22), RESIDUES: 520 SHEET: 0.23 (0.33), RESIDUES: 239 LOOP : 0.12 (0.29), RESIDUES: 481 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8347 moved from start: 0.3076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values. Bond : 0.004 0.051 10379 Angle : 0.815 38.465 14086 Chirality : 0.045 0.428 1542 Planarity : 0.004 0.052 1793 Dihedral : 5.621 56.587 1390 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 6.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.58 % Favored : 97.42 % Rotamer Outliers : 1.28 % 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: 0.91 (0.24), residues: 1240 helix: 1.35 (0.22), residues: 520 sheet: 0.23 (0.33), residues: 239 loop : 0.12 (0.29), residues: 481 =============================================================================== Job complete usr+sys time: 4171.62 seconds wall clock time: 74 minutes 57.16 seconds (4497.16 seconds total)