Starting phenix.real_space_refine on Sun Sep 29 05:48:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8so0_40644/09_2024/8so0_40644.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8so0_40644/09_2024/8so0_40644.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.79961 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8so0_40644/09_2024/8so0_40644.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8so0_40644/09_2024/8so0_40644.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8so0_40644/09_2024/8so0_40644.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8so0_40644/09_2024/8so0_40644.cif" } resolution = 2.79961 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= 0.000 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: 7 Type Number sf(0) Gaussians Fe 1 7.16 5 Zn 1 6.06 5 S 62 5.16 5 C 6794 2.51 5 N 1850 2.21 5 O 2048 1.98 5 H 10660 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 21416 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 9162 Number of conformers: 1 Conformer: "" Number of residues, atoms: 581, 9162 Classifications: {'peptide': 581} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 26, 'TRANS': 554} Chain: "B" Number of atoms: 6849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 423, 6849 Classifications: {'peptide': 423} Link IDs: {'PTRANS': 14, 'TRANS': 408} Chain breaks: 4 Chain: "C" Number of atoms: 4897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 308, 4897 Classifications: {'peptide': 308} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 10, 'TRANS': 294} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Planarities with less than four sites: {'MLL%COO:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "D" Number of atoms: 506 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 506 Classifications: {'peptide': 31} Link IDs: {'TRANS': 30} Chain: "C" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' FE': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 11.62, per 1000 atoms: 0.54 Number of scatterers: 21416 At special positions: 0 Unit cell: (101.994, 127.626, 106.8, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 1 29.99 Fe 1 26.01 S 62 16.00 O 2048 8.00 N 1850 7.00 C 6794 6.00 H 10660 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 5.74 Conformation dependent library (CDL) restraints added in 1.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN C 402 " pdb="ZN ZN C 402 " - pdb=" NE2 HIS C 59 " 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2576 Finding SS restraints... Secondary structure from input PDB file: 68 helices and 12 sheets defined 55.2% alpha, 14.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.75 Creating SS restraints... Processing helix chain 'A' and resid 10 through 20 Processing helix chain 'A' and resid 24 through 34 Processing helix chain 'A' and resid 34 through 43 Processing helix chain 'A' and resid 43 through 50 Processing helix chain 'A' and resid 50 through 57 removed outlier: 3.560A pdb=" N PHE A 54 " --> pdb=" O GLU A 50 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ASP A 57 " --> pdb=" O PRO A 53 " (cutoff:3.500A) Processing helix chain 'A' and resid 62 through 74 Processing helix chain 'A' and resid 82 through 88 removed outlier: 5.430A pdb=" N HIS A 87 " --> pdb=" O GLU A 84 " (cutoff:3.500A) Processing helix chain 'A' and resid 89 through 97 Processing helix chain 'A' and resid 101 through 117 removed outlier: 3.745A pdb=" N HIS A 117 " --> pdb=" O ARG A 113 " (cutoff:3.500A) Processing helix chain 'A' and resid 120 through 127 Processing helix chain 'A' and resid 127 through 137 Processing helix chain 'A' and resid 140 through 148 removed outlier: 3.575A pdb=" N CYS A 148 " --> pdb=" O ARG A 144 " (cutoff:3.500A) Processing helix chain 'A' and resid 150 through 155 removed outlier: 3.711A pdb=" N CYS A 154 " --> pdb=" O LEU A 150 " (cutoff:3.500A) Processing helix chain 'A' and resid 159 through 175 Processing helix chain 'A' and resid 178 through 196 removed outlier: 4.426A pdb=" N GLY A 190 " --> pdb=" O ALA A 186 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N GLU A 191 " --> pdb=" O SER A 187 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL A 195 " --> pdb=" O GLU A 191 " (cutoff:3.500A) Processing helix chain 'A' and resid 197 through 204 Processing helix chain 'A' and resid 204 through 214 Processing helix chain 'A' and resid 217 through 235 removed outlier: 4.031A pdb=" N LEU A 223 " --> pdb=" O SER A 219 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ALA A 224 " --> pdb=" O VAL A 220 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL A 225 " --> pdb=" O ARG A 221 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N GLU A 226 " --> pdb=" O LEU A 222 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU A 234 " --> pdb=" O ASN A 230 " (cutoff:3.500A) Processing helix chain 'A' and resid 236 through 244 removed outlier: 4.402A pdb=" N GLU A 241 " --> pdb=" O GLN A 237 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N ALA A 242 " --> pdb=" O GLU A 238 " (cutoff:3.500A) Processing helix chain 'A' and resid 244 through 253 Processing helix chain 'A' and resid 256 through 266 Processing helix chain 'A' and resid 266 through 275 Processing helix chain 'A' and resid 275 through 282 Processing helix chain 'A' and resid 282 through 292 Processing helix chain 'A' and resid 295 through 305 removed outlier: 3.796A pdb=" N LYS A 305 " --> pdb=" O ALA A 301 " (cutoff:3.500A) Processing helix chain 'A' and resid 305 through 313 Processing helix chain 'A' and resid 317 through 325 Processing helix chain 'A' and resid 325 through 335 removed outlier: 4.173A pdb=" N CYS A 329 " --> pdb=" O GLN A 325 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU A 332 " --> pdb=" O PRO A 328 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N SER A 335 " --> pdb=" O LYS A 331 " (cutoff:3.500A) Processing helix chain 'A' and resid 338 through 350 removed outlier: 3.536A pdb=" N LYS A 342 " --> pdb=" O ASN A 338 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL A 348 " --> pdb=" O ALA A 344 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N MET A 350 " --> pdb=" O ALA A 346 " (cutoff:3.500A) Processing helix chain 'A' and resid 352 through 364 removed outlier: 6.221A pdb=" N LYS A 358 " --> pdb=" O PRO A 354 " (cutoff:3.500A) removed outlier: 8.809A pdb=" N ASP A 359 " --> pdb=" O ILE A 355 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ASN A 360 " --> pdb=" O LEU A 356 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 374 removed outlier: 3.938A pdb=" N LEU A 368 " --> pdb=" O HIS A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 377 through 387 removed outlier: 3.513A pdb=" N ASN A 387 " --> pdb=" O ASN A 383 " (cutoff:3.500A) Processing helix chain 'A' and resid 388 through 396 removed outlier: 3.845A pdb=" N GLU A 393 " --> pdb=" O ASP A 389 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL A 394 " --> pdb=" O CYS A 390 " (cutoff:3.500A) Processing helix chain 'A' and resid 396 through 413 removed outlier: 4.402A pdb=" N LEU A 400 " --> pdb=" O GLY A 396 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLN A 402 " --> pdb=" O ARG A 398 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N SER A 403 " --> pdb=" O GLN A 399 " (cutoff:3.500A) Proline residue: A 406 - end of helix Processing helix chain 'A' and resid 416 through 435 removed outlier: 3.581A pdb=" N TYR A 426 " --> pdb=" O ALA A 422 " (cutoff:3.500A) Proline residue: A 428 - end of helix Processing helix chain 'A' and resid 435 through 442 Processing helix chain 'A' and resid 443 through 452 removed outlier: 3.586A pdb=" N LEU A 451 " --> pdb=" O CYS A 447 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL A 452 " --> pdb=" O MET A 448 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 482 removed outlier: 3.792A pdb=" N LYS A 467 " --> pdb=" O THR A 463 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N LYS A 475 " --> pdb=" O GLU A 471 " (cutoff:3.500A) removed outlier: 8.707A pdb=" N GLU A 476 " --> pdb=" O LYS A 472 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N TRP A 477 " --> pdb=" O PHE A 473 " (cutoff:3.500A) Processing helix chain 'A' and resid 482 through 487 Processing helix chain 'A' and resid 488 through 492 Processing helix chain 'A' and resid 494 through 520 removed outlier: 3.539A pdb=" N THR A 501 " --> pdb=" O HIS A 497 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU A 502 " --> pdb=" O ARG A 498 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N GLU A 510 " --> pdb=" O ASN A 506 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N VAL A 511 " --> pdb=" O VAL A 507 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLY A 513 " --> pdb=" O SER A 509 " (cutoff:3.500A) removed outlier: 7.555A pdb=" N GLN A 514 " --> pdb=" O GLU A 510 " (cutoff:3.500A) removed outlier: 8.187A pdb=" N ASP A 515 " --> pdb=" O VAL A 511 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ILE A 516 " --> pdb=" O CYS A 512 " (cutoff:3.500A) Processing helix chain 'A' and resid 521 through 529 Processing helix chain 'A' and resid 533 through 548 Processing helix chain 'A' and resid 552 through 559 Processing helix chain 'A' and resid 559 through 569 removed outlier: 3.534A pdb=" N ILE A 563 " --> pdb=" O GLU A 559 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN A 569 " --> pdb=" O GLU A 565 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 587 Processing helix chain 'B' and resid 26 through 29 Processing helix chain 'B' and resid 145 through 149 Processing helix chain 'B' and resid 221 through 225 Processing helix chain 'B' and resid 281 through 286 Processing helix chain 'B' and resid 326 through 331 removed outlier: 3.580A pdb=" N LEU B 329 " --> pdb=" O HIS B 326 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N SER B 331 " --> pdb=" O TYR B 328 " (cutoff:3.500A) Processing helix chain 'B' and resid 332 through 339 Processing helix chain 'B' and resid 340 through 344 Processing helix chain 'B' and resid 382 through 386 Processing helix chain 'B' and resid 411 through 413 No H-bonds generated for 'chain 'B' and resid 411 through 413' Processing helix chain 'C' and resid 3 through 19 Processing helix chain 'C' and resid 24 through 40 removed outlier: 3.590A pdb=" N GLU C 37 " --> pdb=" O GLU C 33 " (cutoff:3.500A) Processing helix chain 'C' and resid 61 through 73 Processing helix chain 'C' and resid 92 through 107 Processing helix chain 'C' and resid 120 through 127 Processing helix chain 'C' and resid 128 through 138 Processing helix chain 'C' and resid 140 through 151 removed outlier: 3.827A pdb=" N ASP C 151 " --> pdb=" O THR C 147 " (cutoff:3.500A) Processing helix chain 'C' and resid 176 through 182 removed outlier: 3.672A pdb=" N ILE C 180 " --> pdb=" O THR C 176 " (cutoff:3.500A) Processing helix chain 'C' and resid 193 through 201 removed outlier: 3.554A pdb=" N LEU C 199 " --> pdb=" O MET C 195 " (cutoff:3.500A) Processing helix chain 'C' and resid 221 through 233 Processing helix chain 'C' and resid 264 through 268 Processing helix chain 'D' and resid 83 through 94 Processing helix chain 'D' and resid 97 through 111 Processing sheet with id=AA1, first strand: chain 'B' and resid 390 through 391 removed outlier: 4.087A pdb=" N THR B 390 " --> pdb=" O PHE B 14 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N ILE B 441 " --> pdb=" O SER B 15 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N VAL B 17 " --> pdb=" O LEU B 439 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N LEU B 439 " --> pdb=" O VAL B 17 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N HIS B 421 " --> pdb=" O ALA B 434 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 31 through 36 removed outlier: 6.216A pdb=" N GLY B 46 " --> pdb=" O SER B 32 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N VAL B 34 " --> pdb=" O ALA B 44 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N ALA B 44 " --> pdb=" O VAL B 34 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N PHE B 36 " --> pdb=" O LEU B 42 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N LEU B 42 " --> pdb=" O PHE B 36 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ARG B 51 " --> pdb=" O ASP B 47 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N VAL B 52 " --> pdb=" O THR B 76 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N THR B 76 " --> pdb=" O VAL B 52 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE B 54 " --> pdb=" O TYR B 74 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 83 through 85 removed outlier: 3.520A pdb=" N GLU B 83 " --> pdb=" O ILE B 92 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 98 through 101 removed outlier: 3.681A pdb=" N LYS B 98 " --> pdb=" O THR B 114 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ARG B 170 " --> pdb=" O LEU B 121 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N LYS B 123 " --> pdb=" O PRO B 168 " (cutoff:3.500A) removed outlier: 7.480A pdb=" N SER B 125 " --> pdb=" O ALA B 166 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N ALA B 166 " --> pdb=" O SER B 125 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N ARG B 127 " --> pdb=" O VAL B 164 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N VAL B 164 " --> pdb=" O ARG B 127 " (cutoff:3.500A) removed outlier: 8.492A pdb=" N LYS B 129 " --> pdb=" O LEU B 162 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N LEU B 162 " --> pdb=" O LYS B 129 " (cutoff:3.500A) removed outlier: 9.105A pdb=" N MET B 160 " --> pdb=" O PRO B 131 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 182 through 185 removed outlier: 6.755A pdb=" N ILE B 200 " --> pdb=" O ILE B 214 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N HIS B 204 " --> pdb=" O ARG B 210 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N ARG B 210 " --> pdb=" O HIS B 204 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 229 through 234 removed outlier: 3.837A pdb=" N ALA B 231 " --> pdb=" O SER B 245 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 290 through 293 removed outlier: 3.502A pdb=" N ASP B 290 " --> pdb=" O ARG B 303 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 348 through 350 removed outlier: 3.512A pdb=" N ARG B 375 " --> pdb=" O ASP B 370 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 397 through 398 Processing sheet with id=AB1, first strand: chain 'C' and resid 45 through 48 removed outlier: 6.181A pdb=" N GLN C 46 " --> pdb=" O LEU C 158 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N VAL C 237 " --> pdb=" O VAL C 257 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N ILE C 259 " --> pdb=" O VAL C 237 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ARG C 239 " --> pdb=" O ILE C 259 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 111 through 113 Processing sheet with id=AB3, first strand: chain 'C' and resid 202 through 203 529 hydrogen bonds defined for protein. 1500 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: 8.05 Time building geometry restraints manager: 6.77 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 10627 1.03 - 1.23: 33 1.23 - 1.42: 4565 1.42 - 1.61: 6308 1.61 - 1.81: 91 Bond restraints: 21624 Sorted by residual: bond pdb=" C MLL C 309 " pdb=" OXT MLL C 309 " ideal model delta sigma weight residual 1.231 1.366 -0.135 2.00e-02 2.50e+03 4.53e+01 bond pdb=" N ASP C 2 " pdb=" CA ASP C 2 " ideal model delta sigma weight residual 1.458 1.490 -0.032 1.90e-02 2.77e+03 2.87e+00 bond pdb=" N ASP C 2 " pdb=" H ASP C 2 " ideal model delta sigma weight residual 0.860 0.889 -0.029 2.00e-02 2.50e+03 2.14e+00 bond pdb=" CA ILE B 419 " pdb=" CB ILE B 419 " ideal model delta sigma weight residual 1.528 1.539 -0.011 1.34e-02 5.57e+03 7.28e-01 bond pdb=" CA LEU C 186 " pdb=" CB LEU C 186 " ideal model delta sigma weight residual 1.523 1.532 -0.009 1.21e-02 6.83e+03 5.36e-01 ... (remaining 21619 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.34: 38283 1.34 - 2.69: 734 2.69 - 4.03: 51 4.03 - 5.38: 6 5.38 - 6.72: 2 Bond angle restraints: 39076 Sorted by residual: angle pdb=" N VAL C 58 " pdb=" CA VAL C 58 " pdb=" C VAL C 58 " ideal model delta sigma weight residual 112.12 109.04 3.08 8.40e-01 1.42e+00 1.34e+01 angle pdb=" CA MLL C 309 " pdb=" C MLL C 309 " pdb=" OXT MLL C 309 " ideal model delta sigma weight residual 121.00 114.28 6.72 3.00e+00 1.11e-01 5.02e+00 angle pdb=" N ASP D 95 " pdb=" CA ASP D 95 " pdb=" C ASP D 95 " ideal model delta sigma weight residual 111.24 114.06 -2.82 1.29e+00 6.01e-01 4.76e+00 angle pdb=" N MLL C 309 " pdb=" CA MLL C 309 " pdb=" CB MLL C 309 " ideal model delta sigma weight residual 110.50 114.07 -3.57 1.70e+00 3.46e-01 4.41e+00 angle pdb=" CA MLL C 309 " pdb=" C MLL C 309 " pdb=" O MLL C 309 " ideal model delta sigma weight residual 121.00 127.12 -6.12 3.00e+00 1.11e-01 4.17e+00 ... (remaining 39071 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.94: 9652 15.94 - 31.87: 312 31.87 - 47.81: 121 47.81 - 63.74: 47 63.74 - 79.68: 27 Dihedral angle restraints: 10159 sinusoidal: 5554 harmonic: 4605 Sorted by residual: dihedral pdb=" CA TYR C 127 " pdb=" C TYR C 127 " pdb=" N GLY C 128 " pdb=" CA GLY C 128 " ideal model delta harmonic sigma weight residual 180.00 160.43 19.57 0 5.00e+00 4.00e-02 1.53e+01 dihedral pdb=" CA ASP D 95 " pdb=" C ASP D 95 " pdb=" N LEU D 96 " pdb=" CA LEU D 96 " ideal model delta harmonic sigma weight residual -180.00 -164.62 -15.38 0 5.00e+00 4.00e-02 9.46e+00 dihedral pdb=" CA ARG C 239 " pdb=" CB ARG C 239 " pdb=" CG ARG C 239 " pdb=" CD ARG C 239 " ideal model delta sinusoidal sigma weight residual -60.00 -113.65 53.65 3 1.50e+01 4.44e-03 9.22e+00 ... (remaining 10156 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 1050 0.025 - 0.050: 391 0.050 - 0.076: 130 0.076 - 0.101: 49 0.101 - 0.126: 56 Chirality restraints: 1676 Sorted by residual: chirality pdb=" CA ILE B 430 " pdb=" N ILE B 430 " pdb=" C ILE B 430 " pdb=" CB ILE B 430 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 3.96e-01 chirality pdb=" CA VAL B 34 " pdb=" N VAL B 34 " pdb=" C VAL B 34 " pdb=" CB VAL B 34 " both_signs ideal model delta sigma weight residual False 2.44 2.56 -0.12 2.00e-01 2.50e+01 3.76e-01 chirality pdb=" CA ILE B 171 " pdb=" N ILE B 171 " pdb=" C ILE B 171 " pdb=" CB ILE B 171 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.68e-01 ... (remaining 1673 not shown) Planarity restraints: 3202 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE A 538 " -0.010 2.00e-02 2.50e+03 6.35e-03 1.21e+00 pdb=" CG PHE A 538 " 0.019 2.00e-02 2.50e+03 pdb=" CD1 PHE A 538 " -0.004 2.00e-02 2.50e+03 pdb=" CD2 PHE A 538 " -0.000 2.00e-02 2.50e+03 pdb=" CE1 PHE A 538 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE A 538 " -0.004 2.00e-02 2.50e+03 pdb=" CZ PHE A 538 " -0.001 2.00e-02 2.50e+03 pdb=" HD1 PHE A 538 " -0.000 2.00e-02 2.50e+03 pdb=" HD2 PHE A 538 " 0.001 2.00e-02 2.50e+03 pdb=" HE1 PHE A 538 " -0.001 2.00e-02 2.50e+03 pdb=" HE2 PHE A 538 " -0.001 2.00e-02 2.50e+03 pdb=" HZ PHE A 538 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C VAL A 284 " 0.016 5.00e-02 4.00e+02 2.39e-02 9.15e-01 pdb=" N PRO A 285 " -0.041 5.00e-02 4.00e+02 pdb=" CA PRO A 285 " 0.012 5.00e-02 4.00e+02 pdb=" CD PRO A 285 " 0.014 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU A 366 " 0.015 5.00e-02 4.00e+02 2.23e-02 7.94e-01 pdb=" N PRO A 367 " -0.039 5.00e-02 4.00e+02 pdb=" CA PRO A 367 " 0.011 5.00e-02 4.00e+02 pdb=" CD PRO A 367 " 0.013 5.00e-02 4.00e+02 ... (remaining 3199 not shown) Histogram of nonbonded interaction distances: 1.43 - 2.06: 338 2.06 - 2.70: 34259 2.70 - 3.33: 64212 3.33 - 3.97: 82755 3.97 - 4.60: 131027 Nonbonded interactions: 312591 Sorted by model distance: nonbonded pdb=" OXT MLL C 309 " pdb=" C10 MLL C 309 " model vdw 1.427 3.100 nonbonded pdb=" OD1 ASP B 196 " pdb=" H ARG B 199 " model vdw 1.557 2.450 nonbonded pdb=" OE1 GLU A 379 " pdb=" H GLU A 379 " model vdw 1.622 2.450 nonbonded pdb=" O HIS C 252 " pdb="HD21 ASN C 255 " model vdw 1.629 2.450 nonbonded pdb=" HH TYR B 86 " pdb=" OD2 ASP C 131 " model vdw 1.632 2.450 ... (remaining 312586 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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: 0.000 Normalize map: mean=0, sd=1: 12.470 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: 0.340 Extract box with map and model: 0.870 Check model and map are aligned: 0.180 Set scattering table: 0.220 Process input model: 55.660 Find NCS groups from input model: 0.340 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:12.460 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 82.610 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8580 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 : 0.002 0.135 10964 Z= 0.163 Angle : 0.411 6.720 14848 Z= 0.220 Chirality : 0.037 0.126 1676 Planarity : 0.003 0.024 1920 Dihedral : 8.085 76.670 4099 Min Nonbonded Distance : 1.427 Molprobity Statistics. All-atom Clashscore : 1.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 0.08 % Allowed : 0.83 % Favored : 99.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 1.96 (0.24), residues: 1326 helix: 2.00 (0.22), residues: 629 sheet: 0.87 (0.37), residues: 212 loop : 0.73 (0.29), residues: 485 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 350 HIS 0.003 0.001 HIS C 118 PHE 0.019 0.001 PHE A 538 TYR 0.008 0.001 TYR C 265 ARG 0.002 0.000 ARG B 371 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 208 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 207 time to evaluate : 1.721 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 161 ASP cc_start: 0.7857 (m-30) cc_final: 0.7549 (p0) REVERT: B 315 MET cc_start: 0.8072 (mtt) cc_final: 0.7822 (ttt) outliers start: 1 outliers final: 2 residues processed: 208 average time/residue: 3.1750 time to fit residues: 703.5190 Evaluate side-chains 90 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 88 time to evaluate : 1.559 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 ILE Chi-restraints excluded: chain B residue 326 HIS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 133 random chunks: chunk 112 optimal weight: 4.9990 chunk 100 optimal weight: 5.9990 chunk 55 optimal weight: 5.9990 chunk 34 optimal weight: 1.9990 chunk 67 optimal weight: 1.9990 chunk 53 optimal weight: 3.9990 chunk 104 optimal weight: 0.3980 chunk 40 optimal weight: 4.9990 chunk 63 optimal weight: 1.9990 chunk 77 optimal weight: 2.9990 chunk 120 optimal weight: 5.9990 overall best weight: 1.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 364 HIS A 569 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8624 moved from start: 0.2528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 10964 Z= 0.281 Angle : 0.574 7.508 14848 Z= 0.313 Chirality : 0.040 0.152 1676 Planarity : 0.005 0.040 1920 Dihedral : 4.612 43.088 1462 Min Nonbonded Distance : 1.853 Molprobity Statistics. All-atom Clashscore : 2.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 1.67 % Allowed : 8.17 % Favored : 90.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 1.39 (0.23), residues: 1326 helix: 1.42 (0.21), residues: 636 sheet: 0.58 (0.38), residues: 203 loop : 0.60 (0.29), residues: 487 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 203 HIS 0.004 0.001 HIS A 119 PHE 0.029 0.002 PHE A 538 TYR 0.012 0.001 TYR B 178 ARG 0.011 0.001 ARG B 153 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 100 time to evaluate : 1.613 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 62 GLU cc_start: 0.7519 (mp0) cc_final: 0.7248 (mp0) REVERT: A 399 GLN cc_start: 0.8273 (OUTLIER) cc_final: 0.7625 (mt0) REVERT: A 425 GLU cc_start: 0.8737 (OUTLIER) cc_final: 0.8043 (mp0) REVERT: B 161 ASP cc_start: 0.7824 (m-30) cc_final: 0.7500 (p0) REVERT: B 280 PHE cc_start: 0.8308 (t80) cc_final: 0.7834 (OUTLIER) REVERT: B 324 GLN cc_start: 0.9028 (mm-40) cc_final: 0.8813 (mm-40) REVERT: B 393 LYS cc_start: 0.8581 (mmmt) cc_final: 0.7921 (mmtm) REVERT: C 191 HIS cc_start: 0.7339 (m90) cc_final: 0.6650 (m170) outliers start: 20 outliers final: 10 residues processed: 115 average time/residue: 3.1031 time to fit residues: 382.0780 Evaluate side-chains 92 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 81 time to evaluate : 1.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 266 LYS Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 366 LEU Chi-restraints excluded: chain A residue 399 GLN Chi-restraints excluded: chain A residue 425 GLU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 326 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 175 ASP Chi-restraints excluded: chain D residue 94 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 133 random chunks: chunk 67 optimal weight: 2.9990 chunk 37 optimal weight: 1.9990 chunk 100 optimal weight: 5.9990 chunk 82 optimal weight: 3.9990 chunk 33 optimal weight: 0.8980 chunk 120 optimal weight: 4.9990 chunk 130 optimal weight: 2.9990 chunk 107 optimal weight: 0.8980 chunk 119 optimal weight: 0.0040 chunk 41 optimal weight: 2.9990 chunk 97 optimal weight: 2.9990 overall best weight: 1.3596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8616 moved from start: 0.2883 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 10964 Z= 0.209 Angle : 0.504 5.953 14848 Z= 0.271 Chirality : 0.038 0.149 1676 Planarity : 0.004 0.050 1920 Dihedral : 4.524 40.861 1460 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 2.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 1.42 % Allowed : 8.75 % Favored : 89.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 1.28 (0.23), residues: 1326 helix: 1.45 (0.21), residues: 632 sheet: 0.37 (0.38), residues: 203 loop : 0.45 (0.28), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 203 HIS 0.010 0.001 HIS C 299 PHE 0.024 0.001 PHE A 538 TYR 0.011 0.001 TYR B 244 ARG 0.006 0.001 ARG C 295 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 107 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 90 time to evaluate : 1.818 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 62 GLU cc_start: 0.7488 (mp0) cc_final: 0.7186 (mp0) REVERT: A 266 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8468 (mttt) REVERT: A 425 GLU cc_start: 0.8724 (OUTLIER) cc_final: 0.8000 (mp0) REVERT: B 324 GLN cc_start: 0.9047 (mm-40) cc_final: 0.8832 (mm-40) REVERT: B 393 LYS cc_start: 0.8582 (mmmt) cc_final: 0.7932 (mmtm) REVERT: C 191 HIS cc_start: 0.7454 (m90) cc_final: 0.6847 (m170) REVERT: C 197 ASP cc_start: 0.8609 (m-30) cc_final: 0.8391 (m-30) outliers start: 17 outliers final: 9 residues processed: 103 average time/residue: 3.2825 time to fit residues: 362.9971 Evaluate side-chains 96 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 85 time to evaluate : 1.691 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 266 LYS Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 366 LEU Chi-restraints excluded: chain A residue 425 GLU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 326 HIS Chi-restraints excluded: chain B residue 407 GLU Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 282 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 133 random chunks: chunk 119 optimal weight: 4.9990 chunk 90 optimal weight: 3.9990 chunk 62 optimal weight: 2.9990 chunk 13 optimal weight: 2.9990 chunk 57 optimal weight: 6.9990 chunk 81 optimal weight: 2.9990 chunk 121 optimal weight: 5.9990 chunk 128 optimal weight: 3.9990 chunk 63 optimal weight: 2.9990 chunk 115 optimal weight: 3.9990 chunk 34 optimal weight: 3.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8660 moved from start: 0.3235 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.070 10964 Z= 0.429 Angle : 0.590 6.047 14848 Z= 0.323 Chirality : 0.042 0.154 1676 Planarity : 0.005 0.043 1920 Dihedral : 4.843 42.662 1460 Min Nonbonded Distance : 1.799 Molprobity Statistics. All-atom Clashscore : 2.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 2.25 % Allowed : 8.33 % Favored : 89.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 0.64 (0.23), residues: 1326 helix: 0.99 (0.21), residues: 643 sheet: 0.04 (0.37), residues: 203 loop : 0.01 (0.28), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP B 203 HIS 0.011 0.002 HIS C 299 PHE 0.030 0.002 PHE A 538 TYR 0.017 0.002 TYR B 178 ARG 0.006 0.001 ARG B 303 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 89 time to evaluate : 1.878 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 LYS cc_start: 0.9020 (OUTLIER) cc_final: 0.8475 (mttt) REVERT: A 399 GLN cc_start: 0.8254 (OUTLIER) cc_final: 0.7577 (mt0) REVERT: A 425 GLU cc_start: 0.8743 (OUTLIER) cc_final: 0.8020 (mp0) REVERT: B 393 LYS cc_start: 0.8622 (mmmt) cc_final: 0.8034 (mptp) REVERT: B 398 CYS cc_start: 0.7915 (t) cc_final: 0.6880 (p) REVERT: C 191 HIS cc_start: 0.7587 (m90) cc_final: 0.7102 (m-70) outliers start: 27 outliers final: 10 residues processed: 109 average time/residue: 3.1253 time to fit residues: 366.3057 Evaluate side-chains 98 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 85 time to evaluate : 1.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 266 LYS Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 366 LEU Chi-restraints excluded: chain A residue 399 GLN Chi-restraints excluded: chain A residue 425 GLU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 326 HIS Chi-restraints excluded: chain B residue 408 ILE Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 175 ASP Chi-restraints excluded: chain C residue 282 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 133 random chunks: chunk 107 optimal weight: 0.9990 chunk 72 optimal weight: 3.9990 chunk 1 optimal weight: 5.9990 chunk 95 optimal weight: 2.9990 chunk 53 optimal weight: 0.6980 chunk 109 optimal weight: 2.9990 chunk 88 optimal weight: 2.9990 chunk 0 optimal weight: 3.9990 chunk 65 optimal weight: 3.9990 chunk 115 optimal weight: 2.9990 chunk 32 optimal weight: 0.7980 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 324 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8638 moved from start: 0.3390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 10964 Z= 0.242 Angle : 0.514 6.252 14848 Z= 0.277 Chirality : 0.039 0.150 1676 Planarity : 0.004 0.053 1920 Dihedral : 4.665 43.045 1460 Min Nonbonded Distance : 1.840 Molprobity Statistics. All-atom Clashscore : 2.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 1.33 % Allowed : 10.08 % Favored : 88.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 0.74 (0.23), residues: 1326 helix: 1.13 (0.21), residues: 643 sheet: 0.03 (0.37), residues: 203 loop : -0.01 (0.28), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 203 HIS 0.005 0.001 HIS C 299 PHE 0.026 0.002 PHE A 538 TYR 0.013 0.001 TYR B 244 ARG 0.006 0.000 ARG A 527 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 88 time to evaluate : 1.647 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 LYS cc_start: 0.8966 (OUTLIER) cc_final: 0.8476 (mttt) REVERT: A 425 GLU cc_start: 0.8714 (OUTLIER) cc_final: 0.7963 (mp0) REVERT: B 393 LYS cc_start: 0.8621 (mmmt) cc_final: 0.8033 (mptp) REVERT: B 398 CYS cc_start: 0.7928 (t) cc_final: 0.6935 (p) outliers start: 16 outliers final: 10 residues processed: 99 average time/residue: 3.0667 time to fit residues: 326.0494 Evaluate side-chains 94 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 82 time to evaluate : 1.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 PHE Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 266 LYS Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 366 LEU Chi-restraints excluded: chain A residue 425 GLU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 326 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 175 ASP Chi-restraints excluded: chain C residue 282 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 133 random chunks: chunk 43 optimal weight: 4.9990 chunk 115 optimal weight: 2.9990 chunk 25 optimal weight: 2.9990 chunk 75 optimal weight: 2.9990 chunk 31 optimal weight: 3.9990 chunk 128 optimal weight: 3.9990 chunk 106 optimal weight: 2.9990 chunk 59 optimal weight: 2.9990 chunk 10 optimal weight: 3.9990 chunk 42 optimal weight: 1.9990 chunk 67 optimal weight: 1.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 8 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8655 moved from start: 0.3567 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 10964 Z= 0.350 Angle : 0.545 5.795 14848 Z= 0.298 Chirality : 0.041 0.150 1676 Planarity : 0.005 0.044 1920 Dihedral : 4.771 43.343 1460 Min Nonbonded Distance : 1.808 Molprobity Statistics. All-atom Clashscore : 2.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.34 % Favored : 97.66 % Rotamer: Outliers : 1.92 % Allowed : 9.17 % Favored : 88.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 0.53 (0.23), residues: 1326 helix: 1.02 (0.21), residues: 644 sheet: -0.28 (0.36), residues: 216 loop : -0.10 (0.28), residues: 466 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP B 203 HIS 0.009 0.002 HIS C 299 PHE 0.028 0.002 PHE A 538 TYR 0.015 0.002 TYR B 178 ARG 0.005 0.001 ARG A 527 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 81 time to evaluate : 1.660 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 LYS cc_start: 0.9009 (OUTLIER) cc_final: 0.8501 (mttt) REVERT: A 399 GLN cc_start: 0.8223 (OUTLIER) cc_final: 0.7542 (mt0) REVERT: A 425 GLU cc_start: 0.8730 (OUTLIER) cc_final: 0.7976 (mp0) REVERT: B 393 LYS cc_start: 0.8655 (mmmt) cc_final: 0.8015 (mmtm) REVERT: B 398 CYS cc_start: 0.7977 (t) cc_final: 0.7024 (p) REVERT: C 191 HIS cc_start: 0.7555 (m90) cc_final: 0.7141 (m-70) outliers start: 23 outliers final: 10 residues processed: 96 average time/residue: 3.1249 time to fit residues: 321.5252 Evaluate side-chains 92 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 79 time to evaluate : 1.759 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 PHE Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 266 LYS Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 366 LEU Chi-restraints excluded: chain A residue 399 GLN Chi-restraints excluded: chain A residue 425 GLU Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 326 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 175 ASP Chi-restraints excluded: chain C residue 282 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 133 random chunks: chunk 124 optimal weight: 3.9990 chunk 14 optimal weight: 3.9990 chunk 73 optimal weight: 2.9990 chunk 93 optimal weight: 1.9990 chunk 72 optimal weight: 2.9990 chunk 108 optimal weight: 3.9990 chunk 71 optimal weight: 2.9990 chunk 128 optimal weight: 1.9990 chunk 80 optimal weight: 3.9990 chunk 78 optimal weight: 0.7980 chunk 59 optimal weight: 2.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8647 moved from start: 0.3654 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 10964 Z= 0.289 Angle : 0.521 5.956 14848 Z= 0.283 Chirality : 0.040 0.149 1676 Planarity : 0.004 0.058 1920 Dihedral : 4.728 43.510 1460 Min Nonbonded Distance : 1.827 Molprobity Statistics. All-atom Clashscore : 2.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.41 % Favored : 97.59 % Rotamer: Outliers : 1.67 % Allowed : 9.42 % Favored : 88.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 0.58 (0.23), residues: 1326 helix: 1.08 (0.21), residues: 644 sheet: -0.28 (0.36), residues: 216 loop : -0.08 (0.28), residues: 466 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 203 HIS 0.006 0.001 HIS C 299 PHE 0.026 0.002 PHE A 538 TYR 0.013 0.001 TYR B 178 ARG 0.007 0.000 ARG A 527 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 80 time to evaluate : 1.893 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 LYS cc_start: 0.8984 (OUTLIER) cc_final: 0.8494 (mttt) REVERT: A 399 GLN cc_start: 0.8242 (OUTLIER) cc_final: 0.7545 (mt0) REVERT: A 425 GLU cc_start: 0.8710 (OUTLIER) cc_final: 0.7967 (mp0) REVERT: B 393 LYS cc_start: 0.8652 (mmmt) cc_final: 0.8012 (mmtm) REVERT: B 398 CYS cc_start: 0.7991 (t) cc_final: 0.7019 (p) REVERT: C 191 HIS cc_start: 0.7526 (m90) cc_final: 0.7123 (m-70) outliers start: 20 outliers final: 8 residues processed: 96 average time/residue: 3.1760 time to fit residues: 326.8762 Evaluate side-chains 89 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 78 time to evaluate : 1.857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 PHE Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 266 LYS Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 399 GLN Chi-restraints excluded: chain A residue 425 GLU Chi-restraints excluded: chain B residue 8 ASN Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 326 HIS Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 282 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 133 random chunks: chunk 79 optimal weight: 0.6980 chunk 51 optimal weight: 3.9990 chunk 76 optimal weight: 2.9990 chunk 38 optimal weight: 1.9990 chunk 25 optimal weight: 2.9990 chunk 24 optimal weight: 0.6980 chunk 81 optimal weight: 0.7980 chunk 87 optimal weight: 0.0370 chunk 63 optimal weight: 0.6980 chunk 11 optimal weight: 1.9990 chunk 100 optimal weight: 6.9990 overall best weight: 0.5858 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8610 moved from start: 0.3720 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 10964 Z= 0.142 Angle : 0.468 5.730 14848 Z= 0.250 Chirality : 0.038 0.142 1676 Planarity : 0.004 0.046 1920 Dihedral : 4.429 43.003 1460 Min Nonbonded Distance : 1.908 Molprobity Statistics. All-atom Clashscore : 2.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.41 % Favored : 97.59 % Rotamer: Outliers : 1.08 % Allowed : 10.00 % Favored : 88.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 0.95 (0.24), residues: 1326 helix: 1.39 (0.21), residues: 645 sheet: 0.02 (0.37), residues: 203 loop : 0.02 (0.29), residues: 478 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 311 HIS 0.003 0.001 HIS C 63 PHE 0.022 0.001 PHE A 538 TYR 0.011 0.001 TYR B 244 ARG 0.006 0.000 ARG A 527 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 85 time to evaluate : 1.710 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 LYS cc_start: 0.8921 (OUTLIER) cc_final: 0.8432 (mttt) REVERT: A 425 GLU cc_start: 0.8674 (OUTLIER) cc_final: 0.7890 (mp0) REVERT: B 280 PHE cc_start: 0.8406 (t80) cc_final: 0.7774 (t80) REVERT: B 393 LYS cc_start: 0.8610 (mmmt) cc_final: 0.7983 (mmtm) REVERT: B 398 CYS cc_start: 0.7978 (t) cc_final: 0.7050 (p) REVERT: C 191 HIS cc_start: 0.7471 (m90) cc_final: 0.7053 (m170) outliers start: 13 outliers final: 6 residues processed: 95 average time/residue: 3.0026 time to fit residues: 307.5179 Evaluate side-chains 87 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 79 time to evaluate : 1.769 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 PHE Chi-restraints excluded: chain A residue 266 LYS Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 425 GLU Chi-restraints excluded: chain B residue 8 ASN Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 326 HIS Chi-restraints excluded: chain C residue 282 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 133 random chunks: chunk 116 optimal weight: 3.9990 chunk 122 optimal weight: 3.9990 chunk 112 optimal weight: 4.9990 chunk 119 optimal weight: 3.9990 chunk 71 optimal weight: 2.9990 chunk 52 optimal weight: 0.9990 chunk 93 optimal weight: 3.9990 chunk 36 optimal weight: 4.9990 chunk 107 optimal weight: 0.9990 chunk 78 optimal weight: 0.3980 chunk 126 optimal weight: 3.9990 overall best weight: 1.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 61 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8636 moved from start: 0.3757 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 10964 Z= 0.269 Angle : 0.507 5.717 14848 Z= 0.273 Chirality : 0.039 0.147 1676 Planarity : 0.004 0.062 1920 Dihedral : 4.538 42.586 1460 Min Nonbonded Distance : 1.834 Molprobity Statistics. All-atom Clashscore : 2.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 0.75 % Allowed : 10.75 % Favored : 88.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 0.85 (0.24), residues: 1326 helix: 1.33 (0.21), residues: 644 sheet: -0.24 (0.36), residues: 216 loop : 0.06 (0.29), residues: 466 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 203 HIS 0.006 0.001 HIS C 299 PHE 0.025 0.002 PHE A 538 TYR 0.012 0.001 TYR B 244 ARG 0.008 0.000 ARG A 527 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 91 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 82 time to evaluate : 1.625 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 LYS cc_start: 0.8981 (OUTLIER) cc_final: 0.8471 (mttt) REVERT: A 425 GLU cc_start: 0.8704 (OUTLIER) cc_final: 0.7947 (mp0) REVERT: B 393 LYS cc_start: 0.8622 (mmmt) cc_final: 0.7997 (mmtm) REVERT: B 398 CYS cc_start: 0.8001 (t) cc_final: 0.7034 (p) REVERT: C 191 HIS cc_start: 0.7508 (m90) cc_final: 0.7132 (m-70) outliers start: 9 outliers final: 7 residues processed: 90 average time/residue: 3.0799 time to fit residues: 297.7052 Evaluate side-chains 88 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 79 time to evaluate : 1.803 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 PHE Chi-restraints excluded: chain A residue 266 LYS Chi-restraints excluded: chain A residue 308 GLU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 425 GLU Chi-restraints excluded: chain B residue 8 ASN Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 326 HIS Chi-restraints excluded: chain C residue 282 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 133 random chunks: chunk 77 optimal weight: 0.8980 chunk 59 optimal weight: 2.9990 chunk 87 optimal weight: 1.9990 chunk 132 optimal weight: 8.9990 chunk 121 optimal weight: 0.7980 chunk 105 optimal weight: 2.9990 chunk 10 optimal weight: 2.9990 chunk 81 optimal weight: 0.8980 chunk 64 optimal weight: 0.6980 chunk 83 optimal weight: 0.7980 chunk 112 optimal weight: 1.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8613 moved from start: 0.3789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 10964 Z= 0.155 Angle : 0.475 6.806 14848 Z= 0.252 Chirality : 0.038 0.145 1676 Planarity : 0.004 0.058 1920 Dihedral : 4.391 42.594 1460 Min Nonbonded Distance : 1.879 Molprobity Statistics. All-atom Clashscore : 2.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.41 % Favored : 97.59 % Rotamer: Outliers : 0.75 % Allowed : 10.83 % Favored : 88.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 1.04 (0.24), residues: 1326 helix: 1.46 (0.21), residues: 645 sheet: 0.03 (0.37), residues: 203 loop : 0.08 (0.29), residues: 478 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 203 HIS 0.003 0.001 HIS C 63 PHE 0.024 0.001 PHE A 538 TYR 0.011 0.001 TYR B 244 ARG 0.009 0.000 ARG A 527 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2652 Ramachandran restraints generated. 1326 Oldfield, 0 Emsley, 1326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 88 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 79 time to evaluate : 1.800 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 266 LYS cc_start: 0.8934 (OUTLIER) cc_final: 0.8447 (mttt) REVERT: A 425 GLU cc_start: 0.8677 (OUTLIER) cc_final: 0.7892 (mp0) REVERT: B 280 PHE cc_start: 0.8380 (t80) cc_final: 0.7731 (t80) REVERT: B 393 LYS cc_start: 0.8605 (mmmt) cc_final: 0.7983 (mmtm) REVERT: B 398 CYS cc_start: 0.7944 (t) cc_final: 0.7011 (p) REVERT: C 191 HIS cc_start: 0.7465 (m90) cc_final: 0.7052 (m170) outliers start: 9 outliers final: 6 residues processed: 87 average time/residue: 3.2200 time to fit residues: 300.5410 Evaluate side-chains 84 residues out of total 1200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 76 time to evaluate : 1.544 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 PHE Chi-restraints excluded: chain A residue 266 LYS Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 425 GLU Chi-restraints excluded: chain B residue 8 ASN Chi-restraints excluded: chain B residue 90 LEU Chi-restraints excluded: chain B residue 326 HIS Chi-restraints excluded: chain C residue 282 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 133 random chunks: chunk 32 optimal weight: 0.4980 chunk 97 optimal weight: 0.6980 chunk 15 optimal weight: 1.9990 chunk 29 optimal weight: 2.9990 chunk 105 optimal weight: 3.9990 chunk 44 optimal weight: 3.9990 chunk 108 optimal weight: 0.9980 chunk 13 optimal weight: 2.9990 chunk 19 optimal weight: 0.3980 chunk 92 optimal weight: 0.7980 chunk 6 optimal weight: 4.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3347 r_free = 0.3347 target = 0.089325 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2920 r_free = 0.2920 target = 0.066363 restraints weight = 58453.065| |-----------------------------------------------------------------------------| r_work (start): 0.2894 rms_B_bonded: 2.35 r_work: 0.2776 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.2652 rms_B_bonded: 4.21 restraints_weight: 0.2500 r_work (final): 0.2652 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8667 moved from start: 0.3838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.060 10964 Z= 0.164 Angle : 0.482 6.973 14848 Z= 0.257 Chirality : 0.038 0.143 1676 Planarity : 0.004 0.064 1920 Dihedral : 4.322 41.699 1460 Min Nonbonded Distance : 1.885 Molprobity Statistics. All-atom Clashscore : 2.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 0.75 % Allowed : 10.75 % Favored : 88.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % 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: 1.14 (0.24), residues: 1326 helix: 1.55 (0.21), residues: 645 sheet: 0.09 (0.37), residues: 203 loop : 0.11 (0.29), residues: 478 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 203 HIS 0.003 0.001 HIS C 63 PHE 0.071 0.002 PHE A 76 TYR 0.010 0.001 TYR B 244 ARG 0.008 0.000 ARG A 527 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8462.20 seconds wall clock time: 147 minutes 55.21 seconds (8875.21 seconds total)