Starting phenix.real_space_refine on Wed Jan 22 17:09:23 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8yn1_39411/01_2025/8yn1_39411.cif Found real_map, /net/cci-nas-00/data/ceres_data/8yn1_39411/01_2025/8yn1_39411.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.09 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8yn1_39411/01_2025/8yn1_39411.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8yn1_39411/01_2025/8yn1_39411.map" model { file = "/net/cci-nas-00/data/ceres_data/8yn1_39411/01_2025/8yn1_39411.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8yn1_39411/01_2025/8yn1_39411.cif" } resolution = 3.09 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= 0.004 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 8627 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 P 5 5.49 5 S 62 5.16 5 C 7762 2.51 5 N 2047 2.21 5 O 2310 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 80 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 12186 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 4720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 580, 4720 Classifications: {'peptide': 580} Link IDs: {'PTRANS': 21, 'TRANS': 558} Chain breaks: 1 Chain: "B" Number of atoms: 4149 Number of conformers: 1 Conformer: "" Number of residues, atoms: 509, 4149 Classifications: {'peptide': 509} Link IDs: {'PTRANS': 16, 'TRANS': 492} Chain breaks: 2 Chain: "C" Number of atoms: 3251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 406, 3251 Classifications: {'peptide': 406} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 391} Chain: "A" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'APR': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 6.82, per 1000 atoms: 0.56 Number of scatterers: 12186 At special positions: 0 Unit cell: (121.55, 110.5, 130.9, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 62 16.00 P 5 15.00 O 2310 8.00 N 2047 7.00 C 7762 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 3.00 Conformation dependent library (CDL) restraints added in 1.6 seconds 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2856 Finding SS restraints... Secondary structure from input PDB file: 70 helices and 9 sheets defined 56.0% alpha, 8.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.24 Creating SS restraints... Processing helix chain 'A' and resid 2 through 8 Processing helix chain 'A' and resid 10 through 24 Processing helix chain 'A' and resid 87 through 98 removed outlier: 3.600A pdb=" N ASP A 98 " --> pdb=" O GLU A 94 " (cutoff:3.500A) Processing helix chain 'A' and resid 99 through 102 Processing helix chain 'A' and resid 103 through 113 removed outlier: 3.592A pdb=" N SER A 113 " --> pdb=" O MET A 109 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 140 removed outlier: 3.599A pdb=" N LEU A 131 " --> pdb=" O ALA A 127 " (cutoff:3.500A) Processing helix chain 'A' and resid 146 through 149 Processing helix chain 'A' and resid 163 through 173 removed outlier: 3.536A pdb=" N SER A 167 " --> pdb=" O ASP A 163 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU A 173 " --> pdb=" O ALA A 169 " (cutoff:3.500A) Processing helix chain 'A' and resid 188 through 195 removed outlier: 5.640A pdb=" N MET A 193 " --> pdb=" O PRO A 190 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU A 194 " --> pdb=" O ARG A 191 " (cutoff:3.500A) Processing helix chain 'A' and resid 196 through 201 removed outlier: 3.739A pdb=" N VAL A 200 " --> pdb=" O ARG A 196 " (cutoff:3.500A) Processing helix chain 'A' and resid 203 through 212 removed outlier: 3.827A pdb=" N VAL A 207 " --> pdb=" O THR A 203 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 246 Processing helix chain 'A' and resid 251 through 260 removed outlier: 4.267A pdb=" N LEU A 255 " --> pdb=" O ALA A 251 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 297 removed outlier: 3.926A pdb=" N PHE A 295 " --> pdb=" O LEU A 291 " (cutoff:3.500A) Processing helix chain 'A' and resid 303 through 307 removed outlier: 3.581A pdb=" N SER A 307 " --> pdb=" O GLN A 304 " (cutoff:3.500A) Processing helix chain 'A' and resid 308 through 317 removed outlier: 3.946A pdb=" N ILE A 314 " --> pdb=" O PRO A 310 " (cutoff:3.500A) Processing helix chain 'A' and resid 319 through 326 removed outlier: 3.614A pdb=" N LEU A 323 " --> pdb=" O SER A 319 " (cutoff:3.500A) Processing helix chain 'A' and resid 340 through 348 removed outlier: 4.031A pdb=" N THR A 344 " --> pdb=" O SER A 340 " (cutoff:3.500A) Processing helix chain 'A' and resid 351 through 381 removed outlier: 3.638A pdb=" N GLN A 381 " --> pdb=" O GLN A 377 " (cutoff:3.500A) Processing helix chain 'A' and resid 381 through 394 removed outlier: 3.892A pdb=" N LEU A 385 " --> pdb=" O GLN A 381 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ILE A 391 " --> pdb=" O LYS A 387 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU A 392 " --> pdb=" O LEU A 388 " (cutoff:3.500A) Processing helix chain 'A' and resid 394 through 402 Processing helix chain 'A' and resid 405 through 413 Processing helix chain 'A' and resid 415 through 441 Processing helix chain 'A' and resid 447 through 450 Processing helix chain 'A' and resid 451 through 476 Proline residue: A 467 - end of helix removed outlier: 3.683A pdb=" N HIS A 476 " --> pdb=" O ASN A 472 " (cutoff:3.500A) Processing helix chain 'A' and resid 477 through 481 Processing helix chain 'A' and resid 484 through 489 removed outlier: 3.659A pdb=" N ARG A 488 " --> pdb=" O PRO A 484 " (cutoff:3.500A) Processing helix chain 'A' and resid 491 through 507 removed outlier: 3.744A pdb=" N ILE A 495 " --> pdb=" O PRO A 491 " (cutoff:3.500A) Processing helix chain 'A' and resid 547 through 556 removed outlier: 3.706A pdb=" N GLU A 551 " --> pdb=" O CYS A 547 " (cutoff:3.500A) Processing helix chain 'A' and resid 559 through 581 removed outlier: 3.724A pdb=" N VAL A 563 " --> pdb=" O PRO A 559 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N VAL A 565 " --> pdb=" O GLU A 561 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ARG A 566 " --> pdb=" O GLU A 562 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N GLY A 575 " --> pdb=" O GLU A 571 " (cutoff:3.500A) removed outlier: 4.977A pdb=" N GLU A 576 " --> pdb=" O GLY A 572 " (cutoff:3.500A) Processing helix chain 'A' and resid 593 through 600 Processing helix chain 'A' and resid 603 through 608 Processing helix chain 'B' and resid 4 through 20 removed outlier: 3.637A pdb=" N GLY B 20 " --> pdb=" O VAL B 16 " (cutoff:3.500A) Processing helix chain 'B' and resid 20 through 34 removed outlier: 4.222A pdb=" N SER B 24 " --> pdb=" O GLY B 20 " (cutoff:3.500A) Processing helix chain 'B' and resid 110 through 136 removed outlier: 5.119A pdb=" N THR B 121 " --> pdb=" O THR B 117 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N SER B 122 " --> pdb=" O SER B 118 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU B 123 " --> pdb=" O ALA B 119 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N TYR B 125 " --> pdb=" O THR B 121 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER B 136 " --> pdb=" O GLN B 132 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 160 removed outlier: 3.531A pdb=" N SER B 150 " --> pdb=" O ALA B 146 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 189 Processing helix chain 'B' and resid 192 through 196 Processing helix chain 'B' and resid 232 through 241 Processing helix chain 'B' and resid 250 through 262 removed outlier: 3.742A pdb=" N VAL B 254 " --> pdb=" O ASP B 250 " (cutoff:3.500A) Processing helix chain 'B' and resid 272 through 317 removed outlier: 3.874A pdb=" N MET B 293 " --> pdb=" O ARG B 289 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N PHE B 294 " --> pdb=" O PHE B 290 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N ASN B 298 " --> pdb=" O PHE B 294 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ASP B 299 " --> pdb=" O LYS B 295 " (cutoff:3.500A) Processing helix chain 'B' and resid 320 through 331 Processing helix chain 'B' and resid 334 through 360 removed outlier: 3.773A pdb=" N ILE B 338 " --> pdb=" O LYS B 334 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS B 345 " --> pdb=" O LYS B 341 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N SER B 346 " --> pdb=" O ASN B 342 " (cutoff:3.500A) Processing helix chain 'B' and resid 372 through 396 Proline residue: B 387 - end of helix Processing helix chain 'B' and resid 400 through 405 Processing helix chain 'B' and resid 407 through 422 removed outlier: 3.629A pdb=" N VAL B 411 " --> pdb=" O SER B 407 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU B 420 " --> pdb=" O TRP B 416 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ILE B 422 " --> pdb=" O GLY B 418 " (cutoff:3.500A) Processing helix chain 'B' and resid 443 through 461 Processing helix chain 'B' and resid 466 through 489 removed outlier: 3.712A pdb=" N LYS B 489 " --> pdb=" O GLU B 485 " (cutoff:3.500A) Processing helix chain 'B' and resid 493 through 498 removed outlier: 3.588A pdb=" N LEU B 498 " --> pdb=" O GLU B 495 " (cutoff:3.500A) Processing helix chain 'B' and resid 501 through 515 removed outlier: 3.652A pdb=" N LYS B 505 " --> pdb=" O SER B 501 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY B 515 " --> pdb=" O LYS B 511 " (cutoff:3.500A) Processing helix chain 'B' and resid 519 through 527 Processing helix chain 'B' and resid 529 through 533 removed outlier: 3.680A pdb=" N TYR B 533 " --> pdb=" O TYR B 530 " (cutoff:3.500A) Processing helix chain 'C' and resid 409 through 418 removed outlier: 3.686A pdb=" N GLU C 414 " --> pdb=" O PRO C 410 " (cutoff:3.500A) Processing helix chain 'C' and resid 419 through 422 Processing helix chain 'C' and resid 430 through 442 Processing helix chain 'C' and resid 444 through 458 Processing helix chain 'C' and resid 484 through 494 removed outlier: 3.515A pdb=" N ARG C 488 " --> pdb=" O HIS C 484 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN C 494 " --> pdb=" O LEU C 490 " (cutoff:3.500A) Processing helix chain 'C' and resid 499 through 503 Processing helix chain 'C' and resid 563 through 569 removed outlier: 3.623A pdb=" N ILE C 566 " --> pdb=" O PRO C 563 " (cutoff:3.500A) Processing helix chain 'C' and resid 590 through 596 Processing helix chain 'C' and resid 612 through 617 removed outlier: 4.252A pdb=" N GLN C 616 " --> pdb=" O LEU C 612 " (cutoff:3.500A) Processing helix chain 'C' and resid 643 through 648 Processing helix chain 'C' and resid 667 through 672 removed outlier: 3.503A pdb=" N SER C 670 " --> pdb=" O TYR C 667 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE C 672 " --> pdb=" O ILE C 669 " (cutoff:3.500A) Processing helix chain 'C' and resid 692 through 696 Processing helix chain 'C' and resid 714 through 720 Processing helix chain 'C' and resid 740 through 744 removed outlier: 3.595A pdb=" N LEU C 744 " --> pdb=" O ILE C 741 " (cutoff:3.500A) Processing helix chain 'C' and resid 761 through 767 removed outlier: 3.501A pdb=" N VAL C 764 " --> pdb=" O PRO C 761 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU C 767 " --> pdb=" O VAL C 764 " (cutoff:3.500A) Processing helix chain 'C' and resid 775 through 784 removed outlier: 4.559A pdb=" N LEU C 781 " --> pdb=" O GLU C 777 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N ARG C 784 " --> pdb=" O LEU C 780 " (cutoff:3.500A) Processing helix chain 'C' and resid 785 through 789 Processing helix chain 'C' and resid 803 through 808 Processing sheet with id=AA1, first strand: chain 'A' and resid 30 through 35 removed outlier: 3.830A pdb=" N GLY A 121 " --> pdb=" O VAL A 154 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N PHE A 179 " --> pdb=" O THR A 272 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N VAL A 274 " --> pdb=" O PHE A 179 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ASN A 181 " --> pdb=" O VAL A 274 " (cutoff:3.500A) removed outlier: 7.793A pdb=" N SER A 276 " --> pdb=" O ASN A 181 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL A 183 " --> pdb=" O SER A 276 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 63 through 65 Processing sheet with id=AA3, first strand: chain 'B' and resid 56 through 61 removed outlier: 3.519A pdb=" N GLY B 144 " --> pdb=" O ILE B 173 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N THR B 218 " --> pdb=" O PHE B 198 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 83 through 87 removed outlier: 3.548A pdb=" N PHE B 106 " --> pdb=" O LEU B 86 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 181 through 182 removed outlier: 4.415A pdb=" N GLY B 181 " --> pdb=" O LYS B 214 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 428 through 429 Processing sheet with id=AA7, first strand: chain 'C' and resid 505 through 509 removed outlier: 6.815A pdb=" N LEU C 528 " --> pdb=" O VAL C 552 " (cutoff:3.500A) removed outlier: 8.211A pdb=" N ASN C 554 " --> pdb=" O LEU C 528 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE C 530 " --> pdb=" O ASN C 554 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N LEU C 551 " --> pdb=" O THR C 576 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N THR C 578 " --> pdb=" O LEU C 551 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LEU C 553 " --> pdb=" O THR C 578 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N LEU C 575 " --> pdb=" O ARG C 603 " (cutoff:3.500A) removed outlier: 8.331A pdb=" N GLU C 605 " --> pdb=" O LEU C 575 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N ILE C 577 " --> pdb=" O GLU C 605 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 559 through 561 removed outlier: 6.395A pdb=" N ALA C 585 " --> pdb=" O SER C 608 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 749 through 751 removed outlier: 6.470A pdb=" N ILE C 750 " --> pdb=" O LYS C 773 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N CYS C 774 " --> pdb=" O GLN C 795 " (cutoff:3.500A) 588 hydrogen bonds defined for protein. 1629 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 3.70 Time building geometry restraints manager: 3.38 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: 3758 1.34 - 1.45: 1949 1.45 - 1.57: 6633 1.57 - 1.69: 8 1.69 - 1.81: 94 Bond restraints: 12442 Sorted by residual: bond pdb=" C4 ATP B 601 " pdb=" C5 ATP B 601 " ideal model delta sigma weight residual 1.388 1.448 -0.060 1.00e-02 1.00e+04 3.64e+01 bond pdb=" C5 ATP B 601 " pdb=" N7 ATP B 601 " ideal model delta sigma weight residual 1.387 1.332 0.055 1.00e-02 1.00e+04 3.07e+01 bond pdb=" C5 ATP B 601 " pdb=" C6 ATP B 601 " ideal model delta sigma weight residual 1.409 1.463 -0.054 1.00e-02 1.00e+04 2.87e+01 bond pdb=" C4 ATP B 601 " pdb=" N9 ATP B 601 " ideal model delta sigma weight residual 1.374 1.324 0.050 1.00e-02 1.00e+04 2.55e+01 bond pdb=" O3A APR A 701 " pdb=" PA APR A 701 " ideal model delta sigma weight residual 1.648 1.573 0.075 2.00e-02 2.50e+03 1.40e+01 ... (remaining 12437 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.01: 16573 3.01 - 6.01: 199 6.01 - 9.02: 23 9.02 - 12.02: 2 12.02 - 15.03: 2 Bond angle restraints: 16799 Sorted by residual: angle pdb=" PB ATP B 601 " pdb=" O3B ATP B 601 " pdb=" PG ATP B 601 " ideal model delta sigma weight residual 139.87 124.84 15.03 1.00e+00 1.00e+00 2.26e+02 angle pdb=" PA ATP B 601 " pdb=" O3A ATP B 601 " pdb=" PB ATP B 601 " ideal model delta sigma weight residual 136.83 123.12 13.71 1.00e+00 1.00e+00 1.88e+02 angle pdb=" C5 ATP B 601 " pdb=" C4 ATP B 601 " pdb=" N3 ATP B 601 " ideal model delta sigma weight residual 126.80 119.28 7.52 1.00e+00 1.00e+00 5.66e+01 angle pdb=" N3 ATP B 601 " pdb=" C4 ATP B 601 " pdb=" N9 ATP B 601 " ideal model delta sigma weight residual 127.04 134.78 -7.74 1.15e+00 7.59e-01 4.54e+01 angle pdb=" N1 ATP B 601 " pdb=" C2 ATP B 601 " pdb=" N3 ATP B 601 " ideal model delta sigma weight residual 128.69 122.80 5.89 1.00e+00 1.00e+00 3.47e+01 ... (remaining 16794 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.91: 6771 17.91 - 35.82: 663 35.82 - 53.73: 128 53.73 - 71.63: 17 71.63 - 89.54: 19 Dihedral angle restraints: 7598 sinusoidal: 3204 harmonic: 4394 Sorted by residual: dihedral pdb=" CA HIS A 122 " pdb=" C HIS A 122 " pdb=" N SER A 123 " pdb=" CA SER A 123 " ideal model delta harmonic sigma weight residual -180.00 -151.22 -28.78 0 5.00e+00 4.00e-02 3.31e+01 dihedral pdb=" CA ALA B 145 " pdb=" C ALA B 145 " pdb=" N ALA B 146 " pdb=" CA ALA B 146 " ideal model delta harmonic sigma weight residual -180.00 -155.66 -24.34 0 5.00e+00 4.00e-02 2.37e+01 dihedral pdb=" CA ILE B 163 " pdb=" C ILE B 163 " pdb=" N GLU B 164 " pdb=" CA GLU B 164 " ideal model delta harmonic sigma weight residual 180.00 158.64 21.36 0 5.00e+00 4.00e-02 1.83e+01 ... (remaining 7595 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 1243 0.049 - 0.097: 497 0.097 - 0.146: 108 0.146 - 0.195: 7 0.195 - 0.243: 1 Chirality restraints: 1856 Sorted by residual: chirality pdb=" CB VAL B 317 " pdb=" CA VAL B 317 " pdb=" CG1 VAL B 317 " pdb=" CG2 VAL B 317 " both_signs ideal model delta sigma weight residual False -2.63 -2.39 -0.24 2.00e-01 2.50e+01 1.48e+00 chirality pdb=" CB THR B 162 " pdb=" CA THR B 162 " pdb=" OG1 THR B 162 " pdb=" CG2 THR B 162 " both_signs ideal model delta sigma weight residual False 2.55 2.39 0.16 2.00e-01 2.50e+01 6.50e-01 chirality pdb=" C2' ATP B 601 " pdb=" C1' ATP B 601 " pdb=" C3' ATP B 601 " pdb=" O2' ATP B 601 " both_signs ideal model delta sigma weight residual False -2.68 -2.52 -0.16 2.00e-01 2.50e+01 6.48e-01 ... (remaining 1853 not shown) Planarity restraints: 2127 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR A 406 " -0.025 2.00e-02 2.50e+03 3.18e-02 2.03e+01 pdb=" CG TYR A 406 " 0.074 2.00e-02 2.50e+03 pdb=" CD1 TYR A 406 " -0.039 2.00e-02 2.50e+03 pdb=" CD2 TYR A 406 " -0.011 2.00e-02 2.50e+03 pdb=" CE1 TYR A 406 " 0.014 2.00e-02 2.50e+03 pdb=" CE2 TYR A 406 " -0.012 2.00e-02 2.50e+03 pdb=" CZ TYR A 406 " -0.001 2.00e-02 2.50e+03 pdb=" OH TYR A 406 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 321 " -0.011 2.00e-02 2.50e+03 1.97e-02 7.74e+00 pdb=" CG TYR B 321 " 0.046 2.00e-02 2.50e+03 pdb=" CD1 TYR B 321 " -0.025 2.00e-02 2.50e+03 pdb=" CD2 TYR B 321 " -0.012 2.00e-02 2.50e+03 pdb=" CE1 TYR B 321 " 0.005 2.00e-02 2.50e+03 pdb=" CE2 TYR B 321 " -0.007 2.00e-02 2.50e+03 pdb=" CZ TYR B 321 " 0.004 2.00e-02 2.50e+03 pdb=" OH TYR B 321 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 560 " 0.013 2.00e-02 2.50e+03 1.69e-02 5.70e+00 pdb=" CG TYR A 560 " -0.040 2.00e-02 2.50e+03 pdb=" CD1 TYR A 560 " 0.018 2.00e-02 2.50e+03 pdb=" CD2 TYR A 560 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 TYR A 560 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR A 560 " 0.013 2.00e-02 2.50e+03 pdb=" CZ TYR A 560 " 0.000 2.00e-02 2.50e+03 pdb=" OH TYR A 560 " -0.004 2.00e-02 2.50e+03 ... (remaining 2124 not shown) Histogram of nonbonded interaction distances: 2.14 - 2.70: 313 2.70 - 3.25: 11846 3.25 - 3.80: 18253 3.80 - 4.35: 24679 4.35 - 4.90: 41059 Nonbonded interactions: 96150 Sorted by model distance: nonbonded pdb=" O LEU B 189 " pdb=" ND2 ASN B 195 " model vdw 2.145 3.120 nonbonded pdb=" O GLU A 322 " pdb=" OG SER A 326 " model vdw 2.175 3.040 nonbonded pdb=" O LEU B 160 " pdb=" NH1 ARG B 194 " model vdw 2.180 3.120 nonbonded pdb=" O LEU C 511 " pdb=" OG1 THR C 514 " model vdw 2.198 3.040 nonbonded pdb=" OD2 ASP A 187 " pdb=" OH TYR A 320 " model vdw 2.216 3.040 ... (remaining 96145 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: 1.300 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.100 Construct map_model_manager: 0.010 Extract box with map and model: 0.440 Check model and map are aligned: 0.070 Set scattering table: 0.100 Process input model: 28.620 Find NCS groups from input model: 0.150 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.880 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.720 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7689 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 : 0.008 0.075 12442 Z= 0.538 Angle : 0.911 15.030 16799 Z= 0.527 Chirality : 0.051 0.243 1856 Planarity : 0.006 0.053 2127 Dihedral : 15.153 89.542 4742 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.13 % Allowed : 5.33 % Favored : 94.54 % Rotamer: Outliers : 0.00 % Allowed : 0.44 % Favored : 99.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.49 (0.20), residues: 1483 helix: -0.50 (0.19), residues: 719 sheet: -0.11 (0.40), residues: 175 loop : -1.79 (0.23), residues: 589 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 352 HIS 0.008 0.002 HIS B 409 PHE 0.022 0.003 PHE A 548 TYR 0.074 0.004 TYR A 406 ARG 0.021 0.001 ARG C 784 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 166 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 166 time to evaluate : 1.401 Fit side-chains REVERT: A 144 ASN cc_start: 0.7886 (p0) cc_final: 0.7625 (p0) outliers start: 0 outliers final: 0 residues processed: 166 average time/residue: 0.3171 time to fit residues: 72.3180 Evaluate side-chains 145 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 145 time to evaluate : 1.527 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 124 optimal weight: 7.9990 chunk 112 optimal weight: 2.9990 chunk 62 optimal weight: 2.9990 chunk 38 optimal weight: 0.9980 chunk 75 optimal weight: 0.3980 chunk 59 optimal weight: 1.9990 chunk 116 optimal weight: 20.0000 chunk 44 optimal weight: 1.9990 chunk 70 optimal weight: 5.9990 chunk 86 optimal weight: 0.7980 chunk 134 optimal weight: 5.9990 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 333 ASN B 33 HIS B 195 ASN B 457 GLN C 483 GLN C 795 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3910 r_free = 0.3910 target = 0.167506 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3583 r_free = 0.3583 target = 0.139181 restraints weight = 15045.916| |-----------------------------------------------------------------------------| r_work (start): 0.3579 rms_B_bonded: 2.09 r_work: 0.3271 rms_B_bonded: 4.18 restraints_weight: 0.5000 r_work (final): 0.3271 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8173 moved from start: 0.1215 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 12442 Z= 0.190 Angle : 0.567 6.661 16799 Z= 0.307 Chirality : 0.042 0.134 1856 Planarity : 0.005 0.040 2127 Dihedral : 7.147 74.702 1699 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 4.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 0.88 % Allowed : 5.44 % Favored : 93.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.59 (0.21), residues: 1483 helix: 0.40 (0.20), residues: 714 sheet: 0.34 (0.40), residues: 176 loop : -1.58 (0.22), residues: 593 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 352 HIS 0.004 0.001 HIS B 409 PHE 0.015 0.001 PHE B 290 TYR 0.029 0.002 TYR A 406 ARG 0.006 0.000 ARG C 784 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 159 time to evaluate : 1.392 Fit side-chains revert: symmetry clash REVERT: B 362 ARG cc_start: 0.8245 (ttm170) cc_final: 0.7802 (ttt180) REVERT: B 457 GLN cc_start: 0.7839 (tt0) cc_final: 0.7610 (tt0) REVERT: C 616 GLN cc_start: 0.6284 (mm-40) cc_final: 0.5459 (pt0) REVERT: C 785 LEU cc_start: 0.7753 (mt) cc_final: 0.7527 (mt) outliers start: 12 outliers final: 7 residues processed: 166 average time/residue: 0.3227 time to fit residues: 73.3787 Evaluate side-chains 153 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 146 time to evaluate : 1.415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain C residue 468 THR Chi-restraints excluded: chain C residue 478 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 40 optimal weight: 5.9990 chunk 15 optimal weight: 2.9990 chunk 21 optimal weight: 0.5980 chunk 143 optimal weight: 6.9990 chunk 127 optimal weight: 5.9990 chunk 147 optimal weight: 7.9990 chunk 102 optimal weight: 7.9990 chunk 81 optimal weight: 2.9990 chunk 16 optimal weight: 0.7980 chunk 117 optimal weight: 2.9990 chunk 30 optimal weight: 2.9990 overall best weight: 2.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 70 GLN A 285 ASN A 333 ASN B 33 HIS B 195 ASN C 795 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3889 r_free = 0.3889 target = 0.165917 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3574 r_free = 0.3574 target = 0.138673 restraints weight = 15319.458| |-----------------------------------------------------------------------------| r_work (start): 0.3574 rms_B_bonded: 2.05 r_work: 0.3255 rms_B_bonded: 4.17 restraints_weight: 0.5000 r_work (final): 0.3255 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8199 moved from start: 0.1346 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 12442 Z= 0.247 Angle : 0.581 6.782 16799 Z= 0.311 Chirality : 0.042 0.137 1856 Planarity : 0.004 0.041 2127 Dihedral : 7.153 80.615 1699 Min Nonbonded Distance : 2.399 Molprobity Statistics. All-atom Clashscore : 4.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 1.10 % Allowed : 7.94 % Favored : 90.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.44 (0.21), residues: 1483 helix: 0.53 (0.19), residues: 717 sheet: 0.55 (0.40), residues: 175 loop : -1.56 (0.22), residues: 591 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 352 HIS 0.007 0.001 HIS B 409 PHE 0.015 0.002 PHE B 290 TYR 0.032 0.002 TYR A 406 ARG 0.006 0.000 ARG A 100 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 150 time to evaluate : 1.495 Fit side-chains revert: symmetry clash REVERT: A 206 HIS cc_start: 0.7710 (t-90) cc_final: 0.7279 (t70) REVERT: B 457 GLN cc_start: 0.7841 (tt0) cc_final: 0.7596 (tt0) outliers start: 15 outliers final: 10 residues processed: 159 average time/residue: 0.3072 time to fit residues: 68.2103 Evaluate side-chains 148 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 138 time to evaluate : 1.372 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain C residue 468 THR Chi-restraints excluded: chain C residue 478 ASP Chi-restraints excluded: chain C residue 780 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 18 optimal weight: 0.0670 chunk 91 optimal weight: 0.8980 chunk 32 optimal weight: 0.5980 chunk 28 optimal weight: 1.9990 chunk 127 optimal weight: 2.9990 chunk 83 optimal weight: 1.9990 chunk 93 optimal weight: 5.9990 chunk 131 optimal weight: 0.0370 chunk 46 optimal weight: 0.7980 chunk 68 optimal weight: 4.9990 chunk 36 optimal weight: 0.9980 overall best weight: 0.4796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 285 ASN A 333 ASN B 33 HIS C 795 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3950 r_free = 0.3950 target = 0.171410 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.144948 restraints weight = 15112.499| |-----------------------------------------------------------------------------| r_work (start): 0.3649 rms_B_bonded: 1.90 r_work: 0.3279 rms_B_bonded: 4.87 restraints_weight: 0.5000 r_work (final): 0.3279 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 moved from start: 0.1983 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 12442 Z= 0.129 Angle : 0.480 6.973 16799 Z= 0.258 Chirality : 0.039 0.130 1856 Planarity : 0.004 0.048 2127 Dihedral : 6.257 83.679 1699 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 1.10 % Allowed : 9.26 % Favored : 89.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.21), residues: 1483 helix: 0.91 (0.20), residues: 718 sheet: 0.68 (0.38), residues: 190 loop : -1.36 (0.23), residues: 575 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 352 HIS 0.007 0.001 HIS B 33 PHE 0.012 0.001 PHE B 97 TYR 0.013 0.001 TYR A 406 ARG 0.008 0.000 ARG A 100 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 164 time to evaluate : 1.521 Fit side-chains REVERT: A 206 HIS cc_start: 0.7764 (t-90) cc_final: 0.7295 (t70) REVERT: A 246 GLU cc_start: 0.6751 (pt0) cc_final: 0.6492 (pt0) REVERT: B 295 LYS cc_start: 0.8707 (tppt) cc_final: 0.8350 (mttp) REVERT: B 457 GLN cc_start: 0.7673 (tt0) cc_final: 0.7306 (tt0) REVERT: C 671 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.6886 (mp0) REVERT: C 748 LYS cc_start: 0.6956 (mmtt) cc_final: 0.6622 (mmmt) REVERT: C 785 LEU cc_start: 0.7917 (mt) cc_final: 0.7537 (mt) REVERT: C 798 GLU cc_start: 0.7515 (mm-30) cc_final: 0.6946 (pt0) outliers start: 15 outliers final: 7 residues processed: 173 average time/residue: 0.3002 time to fit residues: 72.7884 Evaluate side-chains 152 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 144 time to evaluate : 1.370 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain C residue 428 ILE Chi-restraints excluded: chain C residue 478 ASP Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 780 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 84 optimal weight: 2.9990 chunk 16 optimal weight: 6.9990 chunk 3 optimal weight: 2.9990 chunk 45 optimal weight: 4.9990 chunk 68 optimal weight: 5.9990 chunk 54 optimal weight: 0.3980 chunk 12 optimal weight: 6.9990 chunk 7 optimal weight: 0.9990 chunk 34 optimal weight: 5.9990 chunk 128 optimal weight: 7.9990 chunk 66 optimal weight: 0.8980 overall best weight: 1.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 285 ASN A 476 HIS B 33 HIS C 471 HIS C 795 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3908 r_free = 0.3908 target = 0.167764 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3592 r_free = 0.3592 target = 0.140155 restraints weight = 15137.134| |-----------------------------------------------------------------------------| r_work (start): 0.3588 rms_B_bonded: 2.15 r_work: 0.3213 rms_B_bonded: 3.56 restraints_weight: 0.5000 r_work (final): 0.3213 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8241 moved from start: 0.1850 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 12442 Z= 0.208 Angle : 0.533 6.540 16799 Z= 0.283 Chirality : 0.041 0.135 1856 Planarity : 0.004 0.045 2127 Dihedral : 6.598 84.683 1699 Min Nonbonded Distance : 2.561 Molprobity Statistics. All-atom Clashscore : 4.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 1.18 % Allowed : 10.95 % Favored : 87.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.10 (0.22), residues: 1483 helix: 0.97 (0.20), residues: 718 sheet: 0.82 (0.39), residues: 188 loop : -1.34 (0.23), residues: 577 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 158 HIS 0.007 0.001 HIS B 409 PHE 0.018 0.002 PHE B 290 TYR 0.024 0.002 TYR A 406 ARG 0.010 0.000 ARG A 100 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 152 time to evaluate : 1.392 Fit side-chains REVERT: A 206 HIS cc_start: 0.7571 (t-90) cc_final: 0.7028 (t70) REVERT: A 246 GLU cc_start: 0.6785 (pt0) cc_final: 0.6448 (pt0) REVERT: B 295 LYS cc_start: 0.8598 (tppt) cc_final: 0.8252 (mttp) REVERT: C 671 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.6701 (mp0) REVERT: C 748 LYS cc_start: 0.6941 (mmtt) cc_final: 0.6545 (mmmt) REVERT: C 798 GLU cc_start: 0.7450 (mm-30) cc_final: 0.6852 (pt0) outliers start: 16 outliers final: 12 residues processed: 161 average time/residue: 0.3003 time to fit residues: 67.4994 Evaluate side-chains 153 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 140 time to evaluate : 1.532 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 352 THR Chi-restraints excluded: chain A residue 398 LYS Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain C residue 468 THR Chi-restraints excluded: chain C residue 478 ASP Chi-restraints excluded: chain C residue 543 MET Chi-restraints excluded: chain C residue 574 VAL Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 780 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 144 optimal weight: 0.7980 chunk 37 optimal weight: 3.9990 chunk 145 optimal weight: 4.9990 chunk 73 optimal weight: 6.9990 chunk 80 optimal weight: 2.9990 chunk 94 optimal weight: 5.9990 chunk 82 optimal weight: 0.8980 chunk 106 optimal weight: 0.6980 chunk 7 optimal weight: 0.8980 chunk 2 optimal weight: 0.6980 chunk 140 optimal weight: 5.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 285 ASN A 333 ASN B 33 HIS B 457 GLN C 795 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3936 r_free = 0.3936 target = 0.170349 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3622 r_free = 0.3622 target = 0.142611 restraints weight = 15265.018| |-----------------------------------------------------------------------------| r_work (start): 0.3621 rms_B_bonded: 2.15 r_work: 0.3273 rms_B_bonded: 4.77 restraints_weight: 0.5000 r_work (final): 0.3273 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8172 moved from start: 0.2109 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 12442 Z= 0.138 Angle : 0.482 6.669 16799 Z= 0.257 Chirality : 0.039 0.131 1856 Planarity : 0.004 0.048 2127 Dihedral : 6.265 84.415 1699 Min Nonbonded Distance : 2.579 Molprobity Statistics. All-atom Clashscore : 4.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 1.40 % Allowed : 11.68 % Favored : 86.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.22), residues: 1483 helix: 1.09 (0.20), residues: 719 sheet: 0.83 (0.39), residues: 190 loop : -1.21 (0.23), residues: 574 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 352 HIS 0.005 0.001 HIS B 33 PHE 0.011 0.001 PHE B 97 TYR 0.015 0.001 TYR A 406 ARG 0.009 0.000 ARG A 100 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 148 time to evaluate : 1.424 Fit side-chains REVERT: A 206 HIS cc_start: 0.7807 (t-90) cc_final: 0.7385 (t70) REVERT: A 246 GLU cc_start: 0.6871 (pt0) cc_final: 0.6663 (pt0) REVERT: B 295 LYS cc_start: 0.8674 (tppt) cc_final: 0.8307 (mttp) REVERT: C 671 GLU cc_start: 0.8234 (OUTLIER) cc_final: 0.6627 (mp0) REVERT: C 748 LYS cc_start: 0.6902 (mmtt) cc_final: 0.6609 (mmmt) REVERT: C 798 GLU cc_start: 0.7390 (mm-30) cc_final: 0.7007 (pt0) outliers start: 19 outliers final: 13 residues processed: 160 average time/residue: 0.2892 time to fit residues: 65.4730 Evaluate side-chains 150 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 136 time to evaluate : 1.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 327 MET Chi-restraints excluded: chain A residue 333 ASN Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain C residue 478 ASP Chi-restraints excluded: chain C residue 574 VAL Chi-restraints excluded: chain C residue 609 ILE Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 780 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 58 optimal weight: 0.9990 chunk 1 optimal weight: 0.7980 chunk 96 optimal weight: 5.9990 chunk 4 optimal weight: 0.9990 chunk 16 optimal weight: 5.9990 chunk 77 optimal weight: 6.9990 chunk 132 optimal weight: 0.6980 chunk 97 optimal weight: 0.6980 chunk 7 optimal weight: 1.9990 chunk 87 optimal weight: 0.5980 chunk 35 optimal weight: 0.8980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN A 285 ASN A 333 ASN B 33 HIS C 795 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3936 r_free = 0.3936 target = 0.170459 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3634 r_free = 0.3634 target = 0.143693 restraints weight = 15142.157| |-----------------------------------------------------------------------------| r_work (start): 0.3633 rms_B_bonded: 2.06 r_work: 0.3274 rms_B_bonded: 4.76 restraints_weight: 0.5000 r_work (final): 0.3274 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8167 moved from start: 0.2228 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 12442 Z= 0.139 Angle : 0.482 6.711 16799 Z= 0.256 Chirality : 0.039 0.129 1856 Planarity : 0.004 0.048 2127 Dihedral : 6.163 83.979 1699 Min Nonbonded Distance : 2.538 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 1.40 % Allowed : 12.05 % Favored : 86.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.44 (0.22), residues: 1483 helix: 1.20 (0.20), residues: 720 sheet: 0.96 (0.39), residues: 190 loop : -1.11 (0.23), residues: 573 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 352 HIS 0.006 0.001 HIS B 33 PHE 0.022 0.001 PHE B 290 TYR 0.015 0.001 TYR A 406 ARG 0.012 0.000 ARG A 100 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 158 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 139 time to evaluate : 1.355 Fit side-chains REVERT: A 206 HIS cc_start: 0.7816 (t-90) cc_final: 0.7369 (t70) REVERT: A 246 GLU cc_start: 0.6733 (pt0) cc_final: 0.6496 (pt0) REVERT: A 327 MET cc_start: 0.8143 (OUTLIER) cc_final: 0.7873 (ttt) REVERT: B 295 LYS cc_start: 0.8632 (tppt) cc_final: 0.8234 (mttp) REVERT: C 671 GLU cc_start: 0.8211 (OUTLIER) cc_final: 0.6557 (mp0) REVERT: C 748 LYS cc_start: 0.6907 (mmtt) cc_final: 0.6610 (mmmt) REVERT: C 798 GLU cc_start: 0.7413 (mm-30) cc_final: 0.7044 (pt0) outliers start: 19 outliers final: 15 residues processed: 151 average time/residue: 0.2768 time to fit residues: 58.5461 Evaluate side-chains 151 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 134 time to evaluate : 1.376 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 327 MET Chi-restraints excluded: chain A residue 333 ASN Chi-restraints excluded: chain A residue 398 LYS Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain C residue 468 THR Chi-restraints excluded: chain C residue 478 ASP Chi-restraints excluded: chain C residue 548 VAL Chi-restraints excluded: chain C residue 574 VAL Chi-restraints excluded: chain C residue 609 ILE Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 780 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 127 optimal weight: 1.9990 chunk 129 optimal weight: 0.9990 chunk 20 optimal weight: 4.9990 chunk 46 optimal weight: 0.5980 chunk 99 optimal weight: 0.9990 chunk 90 optimal weight: 0.9980 chunk 19 optimal weight: 0.7980 chunk 112 optimal weight: 4.9990 chunk 126 optimal weight: 1.9990 chunk 38 optimal weight: 4.9990 chunk 1 optimal weight: 0.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN A 285 ASN A 333 ASN B 33 HIS C 795 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3937 r_free = 0.3937 target = 0.170466 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.144309 restraints weight = 15258.843| |-----------------------------------------------------------------------------| r_work (start): 0.3640 rms_B_bonded: 2.12 r_work: 0.3275 rms_B_bonded: 4.66 restraints_weight: 0.5000 r_work (final): 0.3275 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8172 moved from start: 0.2274 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 12442 Z= 0.147 Angle : 0.484 6.739 16799 Z= 0.258 Chirality : 0.039 0.130 1856 Planarity : 0.004 0.047 2127 Dihedral : 6.165 84.286 1699 Min Nonbonded Distance : 2.567 Molprobity Statistics. All-atom Clashscore : 4.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 1.69 % Allowed : 11.98 % Favored : 86.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.22), residues: 1483 helix: 1.23 (0.20), residues: 719 sheet: 1.03 (0.39), residues: 190 loop : -1.07 (0.23), residues: 574 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 352 HIS 0.006 0.001 HIS B 33 PHE 0.011 0.001 PHE A 548 TYR 0.016 0.001 TYR A 406 ARG 0.011 0.000 ARG A 100 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 140 time to evaluate : 1.478 Fit side-chains REVERT: A 206 HIS cc_start: 0.7803 (t-90) cc_final: 0.7339 (t70) REVERT: A 246 GLU cc_start: 0.6729 (pt0) cc_final: 0.6497 (pt0) REVERT: A 327 MET cc_start: 0.8163 (OUTLIER) cc_final: 0.7896 (ttt) REVERT: B 295 LYS cc_start: 0.8630 (tppt) cc_final: 0.8247 (mttp) REVERT: C 671 GLU cc_start: 0.8254 (OUTLIER) cc_final: 0.6632 (mp0) REVERT: C 748 LYS cc_start: 0.6893 (mmtt) cc_final: 0.6600 (mmmt) REVERT: C 798 GLU cc_start: 0.7401 (mm-30) cc_final: 0.7025 (pt0) outliers start: 23 outliers final: 15 residues processed: 156 average time/residue: 0.2766 time to fit residues: 61.3636 Evaluate side-chains 151 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 134 time to evaluate : 1.410 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 327 MET Chi-restraints excluded: chain A residue 341 ILE Chi-restraints excluded: chain A residue 352 THR Chi-restraints excluded: chain A residue 398 LYS Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain C residue 468 THR Chi-restraints excluded: chain C residue 478 ASP Chi-restraints excluded: chain C residue 548 VAL Chi-restraints excluded: chain C residue 574 VAL Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 780 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 120 optimal weight: 20.0000 chunk 100 optimal weight: 0.9980 chunk 0 optimal weight: 8.9990 chunk 60 optimal weight: 2.9990 chunk 12 optimal weight: 9.9990 chunk 85 optimal weight: 0.8980 chunk 91 optimal weight: 6.9990 chunk 77 optimal weight: 7.9990 chunk 2 optimal weight: 1.9990 chunk 101 optimal weight: 0.9990 chunk 63 optimal weight: 2.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN A 285 ASN A 333 ASN B 33 HIS B 457 GLN C 795 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3909 r_free = 0.3909 target = 0.167897 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3588 r_free = 0.3588 target = 0.139846 restraints weight = 15135.208| |-----------------------------------------------------------------------------| r_work (start): 0.3589 rms_B_bonded: 2.16 r_work: 0.3246 rms_B_bonded: 4.65 restraints_weight: 0.5000 r_work (final): 0.3246 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.2107 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 12442 Z= 0.202 Angle : 0.531 6.432 16799 Z= 0.281 Chirality : 0.041 0.136 1856 Planarity : 0.004 0.045 2127 Dihedral : 6.532 85.353 1699 Min Nonbonded Distance : 2.577 Molprobity Statistics. All-atom Clashscore : 4.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 1.47 % Allowed : 12.27 % Favored : 86.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.22), residues: 1483 helix: 1.12 (0.20), residues: 720 sheet: 1.09 (0.39), residues: 188 loop : -1.07 (0.24), residues: 575 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 352 HIS 0.006 0.001 HIS B 409 PHE 0.023 0.001 PHE B 290 TYR 0.022 0.002 TYR A 406 ARG 0.012 0.000 ARG A 100 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 145 time to evaluate : 1.441 Fit side-chains REVERT: A 206 HIS cc_start: 0.7805 (t-90) cc_final: 0.7350 (t70) REVERT: A 246 GLU cc_start: 0.7048 (pt0) cc_final: 0.6810 (pt0) REVERT: A 327 MET cc_start: 0.8194 (OUTLIER) cc_final: 0.7944 (ttt) REVERT: B 295 LYS cc_start: 0.8698 (tppt) cc_final: 0.8373 (mttp) REVERT: C 671 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.6823 (mp0) REVERT: C 748 LYS cc_start: 0.6976 (mmtt) cc_final: 0.6691 (mmmt) REVERT: C 798 GLU cc_start: 0.7326 (mm-30) cc_final: 0.7091 (pt0) outliers start: 20 outliers final: 15 residues processed: 157 average time/residue: 0.2738 time to fit residues: 60.7824 Evaluate side-chains 154 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 137 time to evaluate : 1.528 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 327 MET Chi-restraints excluded: chain A residue 341 ILE Chi-restraints excluded: chain A residue 352 THR Chi-restraints excluded: chain A residue 398 LYS Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 457 GLN Chi-restraints excluded: chain C residue 468 THR Chi-restraints excluded: chain C residue 478 ASP Chi-restraints excluded: chain C residue 548 VAL Chi-restraints excluded: chain C residue 574 VAL Chi-restraints excluded: chain C residue 671 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 114 optimal weight: 3.9990 chunk 98 optimal weight: 2.9990 chunk 50 optimal weight: 5.9990 chunk 37 optimal weight: 0.9990 chunk 11 optimal weight: 5.9990 chunk 61 optimal weight: 8.9990 chunk 89 optimal weight: 0.9990 chunk 27 optimal weight: 2.9990 chunk 65 optimal weight: 0.3980 chunk 126 optimal weight: 0.9990 chunk 108 optimal weight: 7.9990 overall best weight: 1.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 GLN A 285 ASN A 333 ASN B 457 GLN C 795 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3918 r_free = 0.3918 target = 0.168719 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.141160 restraints weight = 15119.490| |-----------------------------------------------------------------------------| r_work (start): 0.3587 rms_B_bonded: 2.15 r_work: 0.3223 rms_B_bonded: 3.44 restraints_weight: 0.5000 r_work (final): 0.3223 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8216 moved from start: 0.2159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 12442 Z= 0.178 Angle : 0.518 6.387 16799 Z= 0.274 Chirality : 0.040 0.130 1856 Planarity : 0.004 0.051 2127 Dihedral : 6.443 85.420 1699 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 4.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.44 % Favored : 96.56 % Rotamer: Outliers : 1.54 % Allowed : 12.42 % Favored : 86.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.22), residues: 1483 helix: 1.16 (0.20), residues: 719 sheet: 1.02 (0.39), residues: 190 loop : -1.03 (0.24), residues: 574 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 352 HIS 0.005 0.001 HIS B 409 PHE 0.012 0.001 PHE A 548 TYR 0.019 0.001 TYR A 406 ARG 0.013 0.000 ARG A 100 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2966 Ramachandran restraints generated. 1483 Oldfield, 0 Emsley, 1483 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 143 time to evaluate : 1.529 Fit side-chains REVERT: A 206 HIS cc_start: 0.7630 (t-90) cc_final: 0.7094 (t70) REVERT: A 246 GLU cc_start: 0.6705 (pt0) cc_final: 0.6429 (pt0) REVERT: A 320 TYR cc_start: 0.8210 (m-80) cc_final: 0.7655 (m-80) REVERT: A 327 MET cc_start: 0.8148 (OUTLIER) cc_final: 0.7920 (ttt) REVERT: B 295 LYS cc_start: 0.8516 (tppt) cc_final: 0.8210 (mttp) REVERT: C 671 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.6601 (mp0) REVERT: C 748 LYS cc_start: 0.6893 (mmtt) cc_final: 0.6530 (mmmt) REVERT: C 798 GLU cc_start: 0.7303 (mm-30) cc_final: 0.6938 (pt0) outliers start: 21 outliers final: 16 residues processed: 156 average time/residue: 0.2907 time to fit residues: 63.7752 Evaluate side-chains 155 residues out of total 1361 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 137 time to evaluate : 1.367 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 327 MET Chi-restraints excluded: chain A residue 341 ILE Chi-restraints excluded: chain A residue 352 THR Chi-restraints excluded: chain A residue 398 LYS Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 404 THR Chi-restraints excluded: chain B residue 457 GLN Chi-restraints excluded: chain C residue 468 THR Chi-restraints excluded: chain C residue 478 ASP Chi-restraints excluded: chain C residue 548 VAL Chi-restraints excluded: chain C residue 574 VAL Chi-restraints excluded: chain C residue 671 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 129 optimal weight: 0.0020 chunk 5 optimal weight: 0.9990 chunk 102 optimal weight: 5.9990 chunk 74 optimal weight: 0.8980 chunk 33 optimal weight: 0.3980 chunk 122 optimal weight: 9.9990 chunk 4 optimal weight: 6.9990 chunk 144 optimal weight: 5.9990 chunk 146 optimal weight: 0.9980 chunk 75 optimal weight: 4.9990 chunk 22 optimal weight: 1.9990 overall best weight: 0.6590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 ASN A 210 GLN A 285 ASN A 292 GLN A 333 ASN B 33 HIS B 457 GLN C 795 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3942 r_free = 0.3942 target = 0.170861 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3635 r_free = 0.3635 target = 0.143744 restraints weight = 15135.624| |-----------------------------------------------------------------------------| r_work (start): 0.3632 rms_B_bonded: 2.04 r_work: 0.3316 rms_B_bonded: 4.28 restraints_weight: 0.5000 r_work (final): 0.3316 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8117 moved from start: 0.2387 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 12442 Z= 0.136 Angle : 0.488 6.673 16799 Z= 0.262 Chirality : 0.040 0.195 1856 Planarity : 0.004 0.056 2127 Dihedral : 6.154 85.166 1699 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 4.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Rotamer: Outliers : 1.40 % Allowed : 12.71 % Favored : 85.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.22), residues: 1483 helix: 1.25 (0.20), residues: 719 sheet: 1.04 (0.40), residues: 190 loop : -0.96 (0.24), residues: 574 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 352 HIS 0.005 0.001 HIS B 33 PHE 0.023 0.001 PHE B 290 TYR 0.013 0.001 TYR A 406 ARG 0.013 0.000 ARG A 100 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5175.31 seconds wall clock time: 92 minutes 40.66 seconds (5560.66 seconds total)