Starting phenix.real_space_refine on Thu Feb 15 13:43:01 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ifz_35427/02_2024/8ifz_35427.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ifz_35427/02_2024/8ifz_35427.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.85 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ifz_35427/02_2024/8ifz_35427.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ifz_35427/02_2024/8ifz_35427.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ifz_35427/02_2024/8ifz_35427.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ifz_35427/02_2024/8ifz_35427.pdb" } resolution = 2.85 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= -0.001 sd= 0.020 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 5948 atoms to isotropic. 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: 5 Type Number sf(0) Gaussians Zn 1 6.06 5 S 38 5.16 5 C 4159 2.51 5 N 1071 2.21 5 O 1237 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 6506 Number of models: 1 Model: "" Number of chains: 3 Chain: "B" Number of atoms: 1547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 194, 1547 Classifications: {'peptide': 194} Link IDs: {'PTRANS': 11, 'TRANS': 182} Chain: "A" Number of atoms: 4888 Number of conformers: 1 Conformer: "" Number of residues, atoms: 595, 4888 Classifications: {'peptide': 595} Link IDs: {'PCIS': 1, 'PTRANS': 23, 'TRANS': 570} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen chiralities: 5 Chain: "A" Number of atoms: 71 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 71 Unusual residues: {' ZN': 1, 'NAG': 5} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Time building chain proxies: 3.69, per 1000 atoms: 0.57 Number of scatterers: 6506 At special positions: 0 Unit cell: (73.04, 101.2, 118.8, 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) Zn 1 29.99 S 38 16.00 O 1237 8.00 N 1071 7.00 C 4159 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 344 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 530 " - pdb=" SG CYS A 542 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG A 701 " - " ASN A 54 " " NAG A 702 " - " ASN A 432 " " NAG A 703 " - " ASN A 299 " " NAG A 704 " - " ASN A 546 " " NAG A 705 " - " ASN A 91 " Time building additional restraints: 2.23 Conformation dependent library (CDL) restraints added in 1.2 seconds 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1492 Finding SS restraints... Secondary structure from input PDB file: 34 helices and 5 sheets defined 49.8% alpha, 5.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.68 Creating SS restraints... Processing helix chain 'B' and resid 364 through 366 No H-bonds generated for 'chain 'B' and resid 364 through 366' Processing helix chain 'B' and resid 367 through 372 removed outlier: 3.602A pdb=" N PHE B 371 " --> pdb=" O VAL B 367 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ALA B 372 " --> pdb=" O LEU B 368 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 367 through 372' Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.025A pdb=" N SER B 408 " --> pdb=" O ASN B 405 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE B 410 " --> pdb=" O VAL B 407 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'A' and resid 21 through 54 removed outlier: 4.103A pdb=" N GLN A 25 " --> pdb=" O THR A 21 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU A 30 " --> pdb=" O ALA A 26 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N HIS A 35 " --> pdb=" O GLU A 31 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLU A 38 " --> pdb=" O ASN A 34 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ASP A 39 " --> pdb=" O HIS A 35 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU A 40 " --> pdb=" O GLU A 36 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 80 removed outlier: 3.658A pdb=" N MET A 63 " --> pdb=" O ASN A 59 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ASN A 64 " --> pdb=" O VAL A 60 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N GLU A 65 " --> pdb=" O GLN A 61 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA A 66 " --> pdb=" O LYS A 62 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N TRP A 70 " --> pdb=" O ALA A 66 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA A 72 " --> pdb=" O ALA A 68 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N PHE A 73 " --> pdb=" O LYS A 69 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU A 75 " --> pdb=" O SER A 71 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N GLU A 76 " --> pdb=" O ALA A 72 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLN A 77 " --> pdb=" O PHE A 73 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 89 removed outlier: 3.544A pdb=" N GLU A 88 " --> pdb=" O SER A 85 " (cutoff:3.500A) Processing helix chain 'A' and resid 91 through 102 removed outlier: 3.578A pdb=" N LYS A 95 " --> pdb=" O ASN A 91 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG A 96 " --> pdb=" O LEU A 92 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLN A 97 " --> pdb=" O THR A 93 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LEU A 98 " --> pdb=" O LEU A 94 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU A 101 " --> pdb=" O GLN A 97 " (cutoff:3.500A) Processing helix chain 'A' and resid 103 through 109 removed outlier: 7.424A pdb=" N THR A 106 " --> pdb=" O GLN A 103 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N VAL A 108 " --> pdb=" O GLY A 105 " (cutoff:3.500A) Processing helix chain 'A' and resid 115 through 130 removed outlier: 3.955A pdb=" N THR A 119 " --> pdb=" O LYS A 115 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N SER A 125 " --> pdb=" O LEU A 121 " (cutoff:3.500A) Processing helix chain 'A' and resid 135 through 139 removed outlier: 4.074A pdb=" N GLN A 139 " --> pdb=" O PRO A 136 " (cutoff:3.500A) Processing helix chain 'A' and resid 146 through 151 removed outlier: 3.542A pdb=" N ILE A 151 " --> pdb=" O GLY A 147 " (cutoff:3.500A) Processing helix chain 'A' and resid 157 through 172 removed outlier: 3.780A pdb=" N TRP A 168 " --> pdb=" O ALA A 164 " (cutoff:3.500A) Processing helix chain 'A' and resid 177 through 194 removed outlier: 3.708A pdb=" N GLU A 181 " --> pdb=" O ARG A 177 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLU A 182 " --> pdb=" O PRO A 178 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N TYR A 183 " --> pdb=" O LEU A 179 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU A 189 " --> pdb=" O VAL A 185 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N MET A 190 " --> pdb=" O LEU A 186 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA A 191 " --> pdb=" O GLU A 187 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 203 removed outlier: 3.566A pdb=" N TYR A 202 " --> pdb=" O ASP A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 204 through 208 removed outlier: 3.632A pdb=" N TYR A 207 " --> pdb=" O ARG A 204 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU A 208 " --> pdb=" O GLY A 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 204 through 208' Processing helix chain 'A' and resid 221 through 232 removed outlier: 3.689A pdb=" N VAL A 226 " --> pdb=" O LEU A 222 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLU A 232 " --> pdb=" O ASN A 228 " (cutoff:3.500A) Processing helix chain 'A' and resid 233 through 252 removed outlier: 3.530A pdb=" N GLN A 239 " --> pdb=" O PRO A 235 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ALA A 242 " --> pdb=" O GLU A 238 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N ASP A 250 " --> pdb=" O ALA A 246 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N THR A 251 " --> pdb=" O LYS A 247 " (cutoff:3.500A) Processing helix chain 'A' and resid 278 through 283 Processing helix chain 'A' and resid 303 through 317 removed outlier: 3.684A pdb=" N ILE A 307 " --> pdb=" O ASP A 303 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA A 311 " --> pdb=" O ILE A 307 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N GLU A 312 " --> pdb=" O PHE A 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LYS A 313 " --> pdb=" O LYS A 309 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N PHE A 314 " --> pdb=" O GLU A 310 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE A 315 " --> pdb=" O ALA A 311 " (cutoff:3.500A) Processing helix chain 'A' and resid 324 through 328 Processing helix chain 'A' and resid 365 through 385 removed outlier: 3.694A pdb=" N HIS A 373 " --> pdb=" O PHE A 369 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N HIS A 378 " --> pdb=" O HIS A 374 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE A 379 " --> pdb=" O GLU A 375 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N TYR A 385 " --> pdb=" O TYR A 381 " (cutoff:3.500A) Processing helix chain 'A' and resid 400 through 408 removed outlier: 3.897A pdb=" N GLY A 405 " --> pdb=" O HIS A 401 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLU A 406 " --> pdb=" O GLU A 402 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILE A 407 " --> pdb=" O ALA A 403 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N MET A 408 " --> pdb=" O VAL A 404 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 421 Processing helix chain 'A' and resid 431 through 447 removed outlier: 3.634A pdb=" N LYS A 441 " --> pdb=" O ASN A 437 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N THR A 445 " --> pdb=" O LYS A 441 " (cutoff:3.500A) Processing helix chain 'A' and resid 449 through 466 Processing helix chain 'A' and resid 472 through 485 removed outlier: 3.524A pdb=" N TRP A 478 " --> pdb=" O MET A 474 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N MET A 480 " --> pdb=" O LYS A 476 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LYS A 481 " --> pdb=" O TRP A 477 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG A 482 " --> pdb=" O TRP A 478 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLU A 483 " --> pdb=" O GLU A 479 " (cutoff:3.500A) Processing helix chain 'A' and resid 498 through 502 Processing helix chain 'A' and resid 513 through 532 removed outlier: 3.534A pdb=" N THR A 517 " --> pdb=" O ILE A 513 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ARG A 518 " --> pdb=" O ARG A 514 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N THR A 519 " --> pdb=" O TYR A 515 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE A 520 " --> pdb=" O TYR A 516 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN A 522 " --> pdb=" O ARG A 518 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N PHE A 523 " --> pdb=" O THR A 519 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLN A 524 " --> pdb=" O ILE A 520 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA A 528 " --> pdb=" O GLN A 524 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N CYS A 530 " --> pdb=" O HIS A 526 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS A 531 " --> pdb=" O GLU A 527 " (cutoff:3.500A) Processing helix chain 'A' and resid 538 through 542 removed outlier: 3.853A pdb=" N LYS A 541 " --> pdb=" O ALA A 538 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N CYS A 542 " --> pdb=" O LEU A 539 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 538 through 542' Processing helix chain 'A' and resid 548 through 561 removed outlier: 4.129A pdb=" N LEU A 555 " --> pdb=" O GLY A 551 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLN A 556 " --> pdb=" O GLN A 552 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N MET A 557 " --> pdb=" O ARG A 553 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N SER A 559 " --> pdb=" O LEU A 555 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU A 560 " --> pdb=" O GLN A 556 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N GLY A 561 " --> pdb=" O MET A 557 " (cutoff:3.500A) Processing helix chain 'A' and resid 565 through 575 removed outlier: 3.836A pdb=" N ILE A 573 " --> pdb=" O ALA A 569 " (cutoff:3.500A) Processing helix chain 'A' and resid 582 through 587 Processing helix chain 'A' and resid 588 through 599 removed outlier: 3.578A pdb=" N TRP A 594 " --> pdb=" O PRO A 590 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LYS A 596 " --> pdb=" O PHE A 592 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLU A 597 " --> pdb=" O THR A 593 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.610A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N GLY B 431 " --> pdb=" O TYR B 380 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N TYR B 380 " --> pdb=" O GLY B 431 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AA3, first strand: chain 'B' and resid 473 through 474 removed outlier: 3.866A pdb=" N TYR B 489 " --> pdb=" O TYR B 473 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 262 through 263 removed outlier: 6.918A pdb=" N LEU A 262 " --> pdb=" O VAL A 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 347 through 352 removed outlier: 6.176A pdb=" N ASP A 355 " --> pdb=" O LEU A 351 " (cutoff:3.500A) 203 hydrogen bonds defined for protein. 576 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: 1.54 Time building geometry restraints manager: 2.36 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2069 1.34 - 1.46: 1702 1.46 - 1.58: 2854 1.58 - 1.70: 1 1.70 - 1.83: 60 Bond restraints: 6686 Sorted by residual: bond pdb=" C1 NAG A 702 " pdb=" O5 NAG A 702 " ideal model delta sigma weight residual 1.406 1.485 -0.079 2.00e-02 2.50e+03 1.54e+01 bond pdb=" CB PRO A 500 " pdb=" CG PRO A 500 " ideal model delta sigma weight residual 1.492 1.651 -0.159 5.00e-02 4.00e+02 1.02e+01 bond pdb=" CG PRO A 500 " pdb=" CD PRO A 500 " ideal model delta sigma weight residual 1.503 1.569 -0.066 3.40e-02 8.65e+02 3.75e+00 bond pdb=" C1 NAG A 703 " pdb=" O5 NAG A 703 " ideal model delta sigma weight residual 1.406 1.436 -0.030 2.00e-02 2.50e+03 2.25e+00 bond pdb=" C1 NAG A 701 " pdb=" O5 NAG A 701 " ideal model delta sigma weight residual 1.406 1.434 -0.028 2.00e-02 2.50e+03 2.02e+00 ... (remaining 6681 not shown) Histogram of bond angle deviations from ideal: 99.99 - 106.83: 198 106.83 - 113.66: 3499 113.66 - 120.50: 2798 120.50 - 127.34: 2492 127.34 - 134.17: 86 Bond angle restraints: 9073 Sorted by residual: angle pdb=" N PRO A 500 " pdb=" CA PRO A 500 " pdb=" C PRO A 500 " ideal model delta sigma weight residual 112.47 118.67 -6.20 2.06e+00 2.36e-01 9.05e+00 angle pdb=" CB MET A 152 " pdb=" CG MET A 152 " pdb=" SD MET A 152 " ideal model delta sigma weight residual 112.70 120.60 -7.90 3.00e+00 1.11e-01 6.94e+00 angle pdb=" N ASN A 195 " pdb=" CA ASN A 195 " pdb=" C ASN A 195 " ideal model delta sigma weight residual 110.91 107.94 2.97 1.17e+00 7.31e-01 6.45e+00 angle pdb=" N VAL B 503 " pdb=" CA VAL B 503 " pdb=" C VAL B 503 " ideal model delta sigma weight residual 112.98 109.90 3.08 1.25e+00 6.40e-01 6.05e+00 angle pdb=" CA LEU A 491 " pdb=" CB LEU A 491 " pdb=" CG LEU A 491 " ideal model delta sigma weight residual 116.30 124.88 -8.58 3.50e+00 8.16e-02 6.01e+00 ... (remaining 9068 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.81: 3576 22.81 - 45.62: 362 45.62 - 68.44: 68 68.44 - 91.25: 6 91.25 - 114.06: 3 Dihedral angle restraints: 4015 sinusoidal: 1689 harmonic: 2326 Sorted by residual: dihedral pdb=" CB CYS A 530 " pdb=" SG CYS A 530 " pdb=" SG CYS A 542 " pdb=" CB CYS A 542 " ideal model delta sinusoidal sigma weight residual -86.00 -140.81 54.81 1 1.00e+01 1.00e-02 4.07e+01 dihedral pdb=" CA PRO B 373 " pdb=" C PRO B 373 " pdb=" N PHE B 374 " pdb=" CA PHE B 374 " ideal model delta harmonic sigma weight residual -180.00 -160.39 -19.61 0 5.00e+00 4.00e-02 1.54e+01 dihedral pdb=" C1 NAG A 702 " pdb=" C5 NAG A 702 " pdb=" O5 NAG A 702 " pdb=" C4 NAG A 702 " ideal model delta sinusoidal sigma weight residual -64.11 49.95 -114.06 1 3.00e+01 1.11e-03 1.50e+01 ... (remaining 4012 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 686 0.043 - 0.086: 206 0.086 - 0.130: 59 0.130 - 0.173: 4 0.173 - 0.216: 2 Chirality restraints: 957 Sorted by residual: chirality pdb=" C1 NAG A 701 " pdb=" ND2 ASN A 54 " pdb=" C2 NAG A 701 " pdb=" O5 NAG A 701 " both_signs ideal model delta sigma weight residual False -2.40 -2.18 -0.22 2.00e-01 2.50e+01 1.17e+00 chirality pdb=" C1 NAG A 702 " pdb=" ND2 ASN A 432 " pdb=" C2 NAG A 702 " pdb=" O5 NAG A 702 " both_signs ideal model delta sigma weight residual False -2.40 -2.22 -0.18 2.00e-01 2.50e+01 7.85e-01 chirality pdb=" CG LEU A 491 " pdb=" CB LEU A 491 " pdb=" CD1 LEU A 491 " pdb=" CD2 LEU A 491 " both_signs ideal model delta sigma weight residual False -2.59 -2.44 -0.15 2.00e-01 2.50e+01 5.86e-01 ... (remaining 954 not shown) Planarity restraints: 1168 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP A 499 " -0.078 5.00e-02 4.00e+02 1.19e-01 2.27e+01 pdb=" N PRO A 500 " 0.206 5.00e-02 4.00e+02 pdb=" CA PRO A 500 " -0.066 5.00e-02 4.00e+02 pdb=" CD PRO A 500 " -0.063 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER A 257 " 0.047 5.00e-02 4.00e+02 7.12e-02 8.11e+00 pdb=" N PRO A 258 " -0.123 5.00e-02 4.00e+02 pdb=" CA PRO A 258 " 0.037 5.00e-02 4.00e+02 pdb=" CD PRO A 258 " 0.039 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ASN A 195 " 0.011 2.00e-02 2.50e+03 2.30e-02 5.29e+00 pdb=" C ASN A 195 " -0.040 2.00e-02 2.50e+03 pdb=" O ASN A 195 " 0.015 2.00e-02 2.50e+03 pdb=" N TYR A 196 " 0.013 2.00e-02 2.50e+03 ... (remaining 1165 not shown) Histogram of nonbonded interaction distances: 2.18 - 2.73: 318 2.73 - 3.27: 6213 3.27 - 3.81: 9861 3.81 - 4.36: 11978 4.36 - 4.90: 20046 Nonbonded interactions: 48416 Sorted by model distance: nonbonded pdb=" O LEU A 278 " pdb=" OG1 THR A 282 " model vdw 2.185 2.440 nonbonded pdb=" N GLU A 76 " pdb=" OE1 GLU A 76 " model vdw 2.208 2.520 nonbonded pdb=" NH2 ARG A 460 " pdb=" O TYR A 510 " model vdw 2.219 2.520 nonbonded pdb=" OH TYR A 279 " pdb=" ND2 ASN A 437 " model vdw 2.223 2.520 nonbonded pdb=" OH TYR A 279 " pdb=" O ASN A 437 " model vdw 2.241 2.440 ... (remaining 48411 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 14.180 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: 0.000 Extract box with map and model: 26.800 Check model and map are aligned: 0.110 Set scattering table: 0.070 Process input model: 20.140 Find NCS groups from input model: 0.150 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:13.860 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 75.340 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7514 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 : 0.004 0.159 6686 Z= 0.253 Angle : 0.598 8.581 9073 Z= 0.299 Chirality : 0.044 0.216 957 Planarity : 0.006 0.119 1163 Dihedral : 17.658 114.059 2511 Min Nonbonded Distance : 2.185 Molprobity Statistics. All-atom Clashscore : 5.99 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.82 % Favored : 96.05 % Rotamer: Outliers : 2.31 % Allowed : 33.19 % Favored : 64.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % 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: -1.72 (0.29), residues: 785 helix: -1.26 (0.27), residues: 325 sheet: 1.21 (0.72), residues: 60 loop : -1.36 (0.30), residues: 400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 353 HIS 0.007 0.001 HIS A 416 PHE 0.017 0.002 PHE A 327 TYR 0.017 0.002 TYR A 385 ARG 0.005 0.001 ARG A 161 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 107 time to evaluate : 0.782 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 456 PHE cc_start: 0.7629 (OUTLIER) cc_final: 0.7150 (p90) REVERT: A 474 MET cc_start: 0.7707 (mmm) cc_final: 0.7207 (mmt) outliers start: 16 outliers final: 9 residues processed: 119 average time/residue: 1.3535 time to fit residues: 168.4443 Evaluate side-chains 62 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 52 time to evaluate : 0.707 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 379 CYS Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 480 CYS Chi-restraints excluded: chain A residue 118 ASN Chi-restraints excluded: chain A residue 161 ARG Chi-restraints excluded: chain A residue 233 ILE Chi-restraints excluded: chain A residue 401 HIS Chi-restraints excluded: chain A residue 414 THR Chi-restraints excluded: chain A residue 611 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 78 random chunks: chunk 65 optimal weight: 0.0010 chunk 59 optimal weight: 0.5980 chunk 32 optimal weight: 9.9990 chunk 20 optimal weight: 2.9990 chunk 39 optimal weight: 2.9990 chunk 31 optimal weight: 8.9990 chunk 61 optimal weight: 0.9980 chunk 23 optimal weight: 0.7980 chunk 37 optimal weight: 4.9990 chunk 45 optimal weight: 0.9980 chunk 70 optimal weight: 5.9990 overall best weight: 0.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 343 ASN B 448 ASN B 450 ASN B 477 ASN A 34 ASN A 64 ASN A 97 GLN A 195 ASN A 228 ASN A 322 HIS A 325 GLN A 388 GLN ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 472 GLN A 552 GLN A 601 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7627 moved from start: 0.2674 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 6686 Z= 0.195 Angle : 0.617 9.494 9073 Z= 0.313 Chirality : 0.044 0.154 957 Planarity : 0.005 0.077 1163 Dihedral : 8.239 87.472 991 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 9.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.44 % Favored : 96.56 % Rotamer: Outliers : 4.91 % Allowed : 31.46 % Favored : 63.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % 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: -1.23 (0.30), residues: 785 helix: -0.58 (0.28), residues: 362 sheet: 2.10 (0.80), residues: 48 loop : -1.41 (0.31), residues: 375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 168 HIS 0.004 0.001 HIS A 374 PHE 0.010 0.001 PHE A 315 TYR 0.017 0.001 TYR A 429 ARG 0.009 0.001 ARG A 67 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 89 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 55 time to evaluate : 0.843 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 456 PHE cc_start: 0.7584 (OUTLIER) cc_final: 0.6934 (p90) outliers start: 34 outliers final: 8 residues processed: 84 average time/residue: 1.0763 time to fit residues: 96.0196 Evaluate side-chains 57 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 48 time to evaluate : 0.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain A residue 161 ARG Chi-restraints excluded: chain A residue 174 LYS Chi-restraints excluded: chain A residue 401 HIS Chi-restraints excluded: chain A residue 579 MET Chi-restraints excluded: chain A residue 611 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 78 random chunks: chunk 39 optimal weight: 4.9990 chunk 21 optimal weight: 2.9990 chunk 58 optimal weight: 3.9990 chunk 48 optimal weight: 0.9990 chunk 19 optimal weight: 3.9990 chunk 70 optimal weight: 0.2980 chunk 76 optimal weight: 2.9990 chunk 63 optimal weight: 5.9990 chunk 24 optimal weight: 0.9980 chunk 56 optimal weight: 0.1980 chunk 53 optimal weight: 3.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 334 ASN A 34 ASN A 64 ASN ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7718 moved from start: 0.3503 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 6686 Z= 0.221 Angle : 0.605 10.948 9073 Z= 0.301 Chirality : 0.043 0.158 957 Planarity : 0.005 0.055 1163 Dihedral : 7.094 71.158 984 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 10.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.33 % Favored : 95.67 % Rotamer: Outliers : 5.63 % Allowed : 27.71 % Favored : 66.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % 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 (0.30), residues: 785 helix: -0.64 (0.27), residues: 386 sheet: 2.05 (0.78), residues: 46 loop : -1.42 (0.31), residues: 353 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 349 HIS 0.004 0.001 HIS A 322 PHE 0.012 0.001 PHE A 523 TYR 0.019 0.001 TYR B 495 ARG 0.005 0.000 ARG A 67 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 90 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 51 time to evaluate : 0.837 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 39 outliers final: 17 residues processed: 86 average time/residue: 1.1754 time to fit residues: 107.1920 Evaluate side-chains 59 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 42 time to evaluate : 0.802 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain A residue 64 ASN Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 161 ARG Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 283 VAL Chi-restraints excluded: chain A residue 287 HIS Chi-restraints excluded: chain A residue 364 VAL Chi-restraints excluded: chain A residue 401 HIS Chi-restraints excluded: chain A residue 482 ARG Chi-restraints excluded: chain A residue 579 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 78 random chunks: chunk 36 optimal weight: 2.9990 chunk 7 optimal weight: 2.9990 chunk 33 optimal weight: 5.9990 chunk 47 optimal weight: 1.9990 chunk 71 optimal weight: 7.9990 chunk 75 optimal weight: 0.6980 chunk 37 optimal weight: 0.9990 chunk 67 optimal weight: 0.9980 chunk 20 optimal weight: 1.9990 chunk 62 optimal weight: 0.9980 chunk 42 optimal weight: 0.0770 overall best weight: 0.7540 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN A 300 GLN A 322 HIS ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7710 moved from start: 0.3816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 6686 Z= 0.183 Angle : 0.593 13.178 9073 Z= 0.294 Chirality : 0.044 0.216 957 Planarity : 0.004 0.051 1163 Dihedral : 6.355 57.751 983 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 10.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.33 % Favored : 95.67 % Rotamer: Outliers : 3.75 % Allowed : 29.87 % Favored : 66.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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 (0.30), residues: 785 helix: -0.43 (0.28), residues: 386 sheet: 2.10 (0.78), residues: 46 loop : -1.30 (0.32), residues: 353 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 349 HIS 0.004 0.001 HIS A 345 PHE 0.011 0.001 PHE A 523 TYR 0.013 0.001 TYR B 495 ARG 0.002 0.000 ARG A 161 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 51 time to evaluate : 0.738 Fit side-chains revert: symmetry clash outliers start: 26 outliers final: 11 residues processed: 71 average time/residue: 1.0462 time to fit residues: 79.0785 Evaluate side-chains 57 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 46 time to evaluate : 0.732 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain A residue 64 ASN Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 118 ASN Chi-restraints excluded: chain A residue 161 ARG Chi-restraints excluded: chain A residue 203 TRP Chi-restraints excluded: chain A residue 287 HIS Chi-restraints excluded: chain A residue 364 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 78 random chunks: chunk 1 optimal weight: 2.9990 chunk 56 optimal weight: 0.8980 chunk 31 optimal weight: 8.9990 chunk 64 optimal weight: 0.9980 chunk 52 optimal weight: 1.9990 chunk 0 optimal weight: 2.9990 chunk 38 optimal weight: 2.9990 chunk 67 optimal weight: 0.7980 chunk 19 optimal weight: 0.9990 chunk 25 optimal weight: 0.9990 chunk 14 optimal weight: 1.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN A 64 ASN A 287 HIS A 322 HIS ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7741 moved from start: 0.4116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 6686 Z= 0.198 Angle : 0.575 11.824 9073 Z= 0.283 Chirality : 0.043 0.166 957 Planarity : 0.004 0.049 1163 Dihedral : 5.424 57.814 981 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 8.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.46 % Favored : 95.54 % Rotamer: Outliers : 4.18 % Allowed : 29.87 % Favored : 65.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % 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 (0.30), residues: 785 helix: -0.30 (0.28), residues: 385 sheet: 2.02 (0.77), residues: 46 loop : -1.32 (0.31), residues: 354 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 349 HIS 0.002 0.001 HIS A 374 PHE 0.011 0.001 PHE A 523 TYR 0.014 0.001 TYR B 495 ARG 0.003 0.000 ARG A 67 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 46 time to evaluate : 0.845 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 117 LEU cc_start: 0.8248 (mm) cc_final: 0.8032 (mm) REVERT: A 283 VAL cc_start: 0.8463 (OUTLIER) cc_final: 0.7998 (t) REVERT: A 323 MET cc_start: 0.7088 (mmm) cc_final: 0.6817 (mtm) outliers start: 29 outliers final: 15 residues processed: 73 average time/residue: 1.0137 time to fit residues: 79.1526 Evaluate side-chains 58 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 42 time to evaluate : 0.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 118 ASN Chi-restraints excluded: chain A residue 161 ARG Chi-restraints excluded: chain A residue 203 TRP Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 280 SER Chi-restraints excluded: chain A residue 283 VAL Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 482 ARG Chi-restraints excluded: chain A residue 511 SER Chi-restraints excluded: chain A residue 576 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 78 random chunks: chunk 44 optimal weight: 0.9980 chunk 18 optimal weight: 0.9990 chunk 75 optimal weight: 2.9990 chunk 62 optimal weight: 0.8980 chunk 34 optimal weight: 2.9990 chunk 6 optimal weight: 0.9990 chunk 24 optimal weight: 1.9990 chunk 39 optimal weight: 2.9990 chunk 72 optimal weight: 2.9990 chunk 8 optimal weight: 1.9990 chunk 42 optimal weight: 0.8980 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN A 64 ASN A 322 HIS ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7748 moved from start: 0.4332 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 6686 Z= 0.198 Angle : 0.556 9.055 9073 Z= 0.280 Chirality : 0.043 0.170 957 Planarity : 0.004 0.049 1163 Dihedral : 5.276 55.126 981 Min Nonbonded Distance : 1.975 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.71 % Favored : 95.29 % Rotamer: Outliers : 3.61 % Allowed : 30.88 % Favored : 65.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % 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 (0.30), residues: 785 helix: -0.20 (0.28), residues: 391 sheet: 1.93 (0.77), residues: 45 loop : -1.28 (0.32), residues: 349 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 349 HIS 0.005 0.001 HIS A 345 PHE 0.011 0.001 PHE A 504 TYR 0.013 0.001 TYR B 495 ARG 0.002 0.000 ARG A 67 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 74 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 49 time to evaluate : 0.770 Fit side-chains revert: symmetry clash REVERT: A 117 LEU cc_start: 0.8277 (mm) cc_final: 0.8055 (mm) REVERT: A 283 VAL cc_start: 0.8540 (OUTLIER) cc_final: 0.8236 (m) REVERT: A 323 MET cc_start: 0.7070 (mmm) cc_final: 0.6815 (mtm) REVERT: A 482 ARG cc_start: 0.8128 (OUTLIER) cc_final: 0.7905 (mmt90) outliers start: 25 outliers final: 16 residues processed: 72 average time/residue: 1.0725 time to fit residues: 82.4459 Evaluate side-chains 62 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 44 time to evaluate : 0.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 118 ASN Chi-restraints excluded: chain A residue 161 ARG Chi-restraints excluded: chain A residue 203 TRP Chi-restraints excluded: chain A residue 220 ASP Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 283 VAL Chi-restraints excluded: chain A residue 287 HIS Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 416 HIS Chi-restraints excluded: chain A residue 482 ARG Chi-restraints excluded: chain A residue 511 SER Chi-restraints excluded: chain A residue 576 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 78 random chunks: chunk 55 optimal weight: 2.9990 chunk 42 optimal weight: 1.9990 chunk 63 optimal weight: 4.9990 chunk 75 optimal weight: 0.6980 chunk 47 optimal weight: 2.9990 chunk 45 optimal weight: 1.9990 chunk 34 optimal weight: 0.9990 chunk 46 optimal weight: 0.5980 chunk 30 optimal weight: 0.0870 chunk 44 optimal weight: 0.6980 chunk 22 optimal weight: 5.9990 overall best weight: 0.6160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN A 64 ASN A 322 HIS ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7724 moved from start: 0.4475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 6686 Z= 0.169 Angle : 0.575 11.656 9073 Z= 0.283 Chirality : 0.043 0.171 957 Planarity : 0.004 0.049 1163 Dihedral : 5.183 56.253 981 Min Nonbonded Distance : 2.024 Molprobity Statistics. All-atom Clashscore : 9.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 4.04 % Allowed : 30.88 % Favored : 65.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.72 (0.30), residues: 785 helix: -0.06 (0.28), residues: 385 sheet: 1.83 (0.77), residues: 45 loop : -1.19 (0.32), residues: 355 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 349 HIS 0.003 0.001 HIS A 374 PHE 0.009 0.001 PHE A 523 TYR 0.010 0.001 TYR B 495 ARG 0.002 0.000 ARG A 67 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 47 time to evaluate : 0.765 Fit side-chains revert: symmetry clash REVERT: A 283 VAL cc_start: 0.8593 (OUTLIER) cc_final: 0.8282 (m) REVERT: A 323 MET cc_start: 0.7050 (mmm) cc_final: 0.6793 (mtm) outliers start: 28 outliers final: 16 residues processed: 73 average time/residue: 1.0011 time to fit residues: 78.1558 Evaluate side-chains 60 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 43 time to evaluate : 0.824 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 333 THR Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 408 SER Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 118 ASN Chi-restraints excluded: chain A residue 161 ARG Chi-restraints excluded: chain A residue 203 TRP Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 283 VAL Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain A residue 572 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 78 random chunks: chunk 14 optimal weight: 0.1980 chunk 47 optimal weight: 2.9990 chunk 51 optimal weight: 0.5980 chunk 37 optimal weight: 4.9990 chunk 7 optimal weight: 1.9990 chunk 59 optimal weight: 3.9990 chunk 68 optimal weight: 3.9990 chunk 72 optimal weight: 0.5980 chunk 65 optimal weight: 0.0970 chunk 70 optimal weight: 0.9980 chunk 42 optimal weight: 0.9990 overall best weight: 0.4978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN A 64 ASN A 322 HIS ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7712 moved from start: 0.4595 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 6686 Z= 0.155 Angle : 0.563 10.681 9073 Z= 0.275 Chirality : 0.042 0.170 957 Planarity : 0.004 0.049 1163 Dihedral : 5.068 54.876 981 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 3.75 % Allowed : 31.02 % Favored : 65.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % 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: -0.65 (0.30), residues: 785 helix: 0.10 (0.28), residues: 374 sheet: 1.81 (0.76), residues: 45 loop : -1.26 (0.31), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 349 HIS 0.003 0.001 HIS A 374 PHE 0.010 0.001 PHE A 504 TYR 0.010 0.001 TYR B 495 ARG 0.003 0.000 ARG A 482 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 72 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 46 time to evaluate : 0.747 Fit side-chains revert: symmetry clash REVERT: A 283 VAL cc_start: 0.8540 (OUTLIER) cc_final: 0.8263 (m) REVERT: A 323 MET cc_start: 0.7020 (mmm) cc_final: 0.6769 (mtm) outliers start: 26 outliers final: 16 residues processed: 71 average time/residue: 0.9489 time to fit residues: 72.2996 Evaluate side-chains 62 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 45 time to evaluate : 0.695 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 333 THR Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 118 ASN Chi-restraints excluded: chain A residue 161 ARG Chi-restraints excluded: chain A residue 203 TRP Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 283 VAL Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain A residue 511 SER Chi-restraints excluded: chain A residue 558 LEU Chi-restraints excluded: chain A residue 572 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 78 random chunks: chunk 30 optimal weight: 0.0270 chunk 55 optimal weight: 2.9990 chunk 21 optimal weight: 3.9990 chunk 63 optimal weight: 2.9990 chunk 66 optimal weight: 1.9990 chunk 69 optimal weight: 3.9990 chunk 46 optimal weight: 0.0010 chunk 74 optimal weight: 0.6980 chunk 45 optimal weight: 6.9990 chunk 35 optimal weight: 0.7980 chunk 51 optimal weight: 0.9990 overall best weight: 0.5046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN ** A 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 322 HIS ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7709 moved from start: 0.4708 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 6686 Z= 0.158 Angle : 0.579 11.699 9073 Z= 0.281 Chirality : 0.042 0.170 957 Planarity : 0.004 0.049 1163 Dihedral : 5.014 54.355 981 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 8.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 3.17 % Allowed : 31.60 % Favored : 65.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % 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: -0.63 (0.30), residues: 785 helix: 0.12 (0.28), residues: 374 sheet: 1.70 (0.77), residues: 45 loop : -1.24 (0.31), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 349 HIS 0.003 0.001 HIS A 374 PHE 0.010 0.001 PHE A 504 TYR 0.010 0.001 TYR A 497 ARG 0.003 0.000 ARG A 482 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 71 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 49 time to evaluate : 0.892 Fit side-chains revert: symmetry clash REVERT: B 377 PHE cc_start: 0.7351 (OUTLIER) cc_final: 0.6964 (m-80) REVERT: A 283 VAL cc_start: 0.8543 (OUTLIER) cc_final: 0.8270 (m) REVERT: A 323 MET cc_start: 0.6980 (mmm) cc_final: 0.6771 (mtm) REVERT: A 474 MET cc_start: 0.7869 (mpp) cc_final: 0.7638 (mmm) outliers start: 22 outliers final: 15 residues processed: 70 average time/residue: 1.0907 time to fit residues: 81.2563 Evaluate side-chains 62 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 45 time to evaluate : 0.736 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 333 THR Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 377 PHE Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 118 ASN Chi-restraints excluded: chain A residue 161 ARG Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 283 VAL Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain A residue 511 SER Chi-restraints excluded: chain A residue 572 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 78 random chunks: chunk 77 optimal weight: 5.9990 chunk 71 optimal weight: 0.0470 chunk 61 optimal weight: 0.5980 chunk 6 optimal weight: 0.9980 chunk 47 optimal weight: 1.9990 chunk 37 optimal weight: 4.9990 chunk 49 optimal weight: 2.9990 chunk 65 optimal weight: 0.4980 chunk 18 optimal weight: 0.9980 chunk 57 optimal weight: 2.9990 chunk 9 optimal weight: 2.9990 overall best weight: 0.6278 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN ** A 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 322 HIS ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7720 moved from start: 0.4802 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 6686 Z= 0.169 Angle : 0.601 11.865 9073 Z= 0.290 Chirality : 0.043 0.170 957 Planarity : 0.004 0.056 1163 Dihedral : 5.028 53.663 981 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 9.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 3.03 % Allowed : 32.03 % Favored : 64.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % 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 (0.30), residues: 785 helix: 0.16 (0.28), residues: 374 sheet: 1.69 (0.78), residues: 45 loop : -1.19 (0.31), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 349 HIS 0.003 0.001 HIS A 374 PHE 0.010 0.001 PHE A 504 TYR 0.025 0.001 TYR A 199 ARG 0.003 0.000 ARG A 482 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1570 Ramachandran restraints generated. 785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 64 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 43 time to evaluate : 0.770 Fit side-chains revert: symmetry clash REVERT: B 377 PHE cc_start: 0.7271 (OUTLIER) cc_final: 0.6861 (m-80) REVERT: A 283 VAL cc_start: 0.8527 (OUTLIER) cc_final: 0.8255 (m) outliers start: 21 outliers final: 16 residues processed: 63 average time/residue: 1.0684 time to fit residues: 71.8336 Evaluate side-chains 60 residues out of total 693 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 42 time to evaluate : 0.780 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 333 THR Chi-restraints excluded: chain B residue 345 THR Chi-restraints excluded: chain B residue 377 PHE Chi-restraints excluded: chain B residue 380 TYR Chi-restraints excluded: chain B residue 450 ASN Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 118 ASN Chi-restraints excluded: chain A residue 161 ARG Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 283 VAL Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 367 ASP Chi-restraints excluded: chain A residue 511 SER Chi-restraints excluded: chain A residue 572 SER Chi-restraints excluded: chain A residue 576 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 78 random chunks: chunk 17 optimal weight: 2.9990 chunk 61 optimal weight: 0.8980 chunk 25 optimal weight: 1.9990 chunk 63 optimal weight: 3.9990 chunk 7 optimal weight: 0.9990 chunk 11 optimal weight: 0.9990 chunk 54 optimal weight: 4.9990 chunk 3 optimal weight: 0.2980 chunk 44 optimal weight: 0.0670 chunk 70 optimal weight: 0.0870 chunk 41 optimal weight: 1.9990 overall best weight: 0.4698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN ** A 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 322 HIS ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3684 r_free = 0.3684 target = 0.072014 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.053591 restraints weight = 24203.277| |-----------------------------------------------------------------------------| r_work (start): 0.3207 rms_B_bonded: 4.03 r_work: 0.3070 rms_B_bonded: 4.57 restraints_weight: 0.5000 r_work (final): 0.3070 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8601 moved from start: 0.4881 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 6686 Z= 0.157 Angle : 0.600 12.063 9073 Z= 0.288 Chirality : 0.042 0.171 957 Planarity : 0.004 0.054 1163 Dihedral : 4.980 53.407 981 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 8.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 3.03 % Allowed : 32.32 % Favored : 64.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % 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: -0.47 (0.30), residues: 785 helix: 0.28 (0.29), residues: 368 sheet: 1.65 (0.78), residues: 45 loop : -1.14 (0.31), residues: 372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 436 HIS 0.003 0.001 HIS A 374 PHE 0.010 0.001 PHE A 504 TYR 0.018 0.001 TYR A 199 ARG 0.002 0.000 ARG A 67 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2668.76 seconds wall clock time: 48 minutes 41.36 seconds (2921.36 seconds total)