Starting phenix.real_space_refine on Sat Oct 11 17:35:01 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8vak_43093/10_2025/8vak_43093.cif Found real_map, /net/cci-nas-00/data/ceres_data/8vak_43093/10_2025/8vak_43093.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8vak_43093/10_2025/8vak_43093.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8vak_43093/10_2025/8vak_43093.map" model { file = "/net/cci-nas-00/data/ceres_data/8vak_43093/10_2025/8vak_43093.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8vak_43093/10_2025/8vak_43093.cif" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs 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= 0.012 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 19 5.49 5 S 66 5.16 5 C 10135 2.51 5 N 2880 2.21 5 O 3210 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 155 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5842/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 16310 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 5306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 695, 5306 Classifications: {'peptide': 695} Link IDs: {'PTRANS': 28, 'TRANS': 666} Chain: "B" Number of atoms: 5306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 695, 5306 Classifications: {'peptide': 695} Link IDs: {'PTRANS': 28, 'TRANS': 666} Chain: "C" Number of atoms: 5306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 695, 5306 Classifications: {'peptide': 695} Link IDs: {'PTRANS': 28, 'TRANS': 666} Chain: "G" Number of atoms: 122 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 122 Inner-chain residues flagged as termini: ['pdbres=" A G 13 "'] Classifications: {'DNA': 2, 'RNA': 7} Modifications used: {'5*END': 2, 'rna2p_pur': 3, 'rna3p_pur': 4} Link IDs: {'rna2p': 3, 'rna3p': 5} Unresolved non-hydrogen bonds: 82 Unresolved non-hydrogen angles: 126 Unresolved non-hydrogen dihedrals: 88 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {' A%rna3p_pur:plan': 3, ' A%rna3p_pur:plan2': 3, ' A%rna2p_pur:plan': 3, ' A%rna2p_pur:plan2': 3} Unresolved non-hydrogen planarities: 66 Chain: "D" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 42 Classifications: {'RNA': 2} Modifications used: {'rna2p_pur': 1, 'rna3p_pyr': 1} Link IDs: {'rna3p': 1} Chain: "D" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 48 Classifications: {'RNA': 2} Modifications used: {'rna2p': 1, 'rna3p': 1} Link IDs: {'rna3p': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Chain: "E" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 42 Classifications: {'RNA': 2} Modifications used: {'rna2p_pur': 1, 'rna3p_pyr': 1} Link IDs: {'rna3p': 1} Chain: "E" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 48 Classifications: {'RNA': 2} Modifications used: {'rna3p': 2} Link IDs: {'rna3p': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Chain: "F" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 42 Classifications: {'RNA': 2} Modifications used: {'rna3p_pur': 1, 'rna3p_pyr': 1} Link IDs: {'rna3p': 1} Chain: "F" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 48 Classifications: {'RNA': 2} Modifications used: {'rna3p': 2} Link IDs: {'rna3p': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 2 Residues with excluded nonbonded symmetry interactions: 2 residue: pdb=" C1' A G 13 " occ=0.30 ... (9 atoms not shown) pdb=" C4 A G 13 " occ=0.30 residue: pdb=" C1' A G 14 " occ=0.30 ... (9 atoms not shown) pdb=" C4 A G 14 " occ=0.30 Time building chain proxies: 4.56, per 1000 atoms: 0.28 Number of scatterers: 16310 At special positions: 0 Unit cell: (142.88, 111.86, 129.72, 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 66 16.00 P 19 15.00 O 3210 8.00 N 2880 7.00 C 10135 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=7, symmetry=0 Number of additional bonds: simple=7, symmetry=0 Coordination: Other bonds: Time building additional restraints: 1.64 Conformation dependent library (CDL) restraints added in 753.1 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3798 Finding SS restraints... Secondary structure from input PDB file: 53 helices and 26 sheets defined 37.9% alpha, 19.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.76 Creating SS restraints... Processing helix chain 'A' and resid 85 through 103 Proline residue: A 98 - end of helix Proline residue: A 101 - end of helix Processing helix chain 'A' and resid 125 through 142 removed outlier: 4.534A pdb=" N VAL A 129 " --> pdb=" O ASN A 125 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLY A 142 " --> pdb=" O LEU A 138 " (cutoff:3.500A) Processing helix chain 'A' and resid 166 through 171 removed outlier: 3.725A pdb=" N LYS A 171 " --> pdb=" O GLN A 167 " (cutoff:3.500A) Processing helix chain 'A' and resid 197 through 227 removed outlier: 4.344A pdb=" N VAL A 214 " --> pdb=" O GLU A 210 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N VAL A 215 " --> pdb=" O GLN A 211 " (cutoff:3.500A) Processing helix chain 'A' and resid 239 through 248 Processing helix chain 'A' and resid 251 through 258 Processing helix chain 'A' and resid 262 through 285 Processing helix chain 'A' and resid 289 through 312 removed outlier: 3.739A pdb=" N LEU A 293 " --> pdb=" O ASP A 289 " (cutoff:3.500A) Processing helix chain 'A' and resid 358 through 362 removed outlier: 3.625A pdb=" N ALA A 362 " --> pdb=" O ALA A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 397 through 412 Processing helix chain 'A' and resid 437 through 454 removed outlier: 3.571A pdb=" N GLY A 454 " --> pdb=" O LEU A 450 " (cutoff:3.500A) Processing helix chain 'A' and resid 482 through 489 removed outlier: 4.151A pdb=" N HIS A 487 " --> pdb=" O GLY A 483 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N LEU A 488 " --> pdb=" O ASP A 484 " (cutoff:3.500A) Processing helix chain 'A' and resid 515 through 541 removed outlier: 3.676A pdb=" N MET A 519 " --> pdb=" O THR A 515 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLN A 539 " --> pdb=" O GLY A 535 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ALA A 540 " --> pdb=" O VAL A 536 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ILE A 541 " --> pdb=" O MET A 537 " (cutoff:3.500A) Processing helix chain 'A' and resid 561 through 563 No H-bonds generated for 'chain 'A' and resid 561 through 563' Processing helix chain 'A' and resid 564 through 570 removed outlier: 4.025A pdb=" N VAL A 568 " --> pdb=" O LYS A 564 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLY A 570 " --> pdb=" O LYS A 566 " (cutoff:3.500A) Processing helix chain 'A' and resid 573 through 584 Processing helix chain 'A' and resid 601 through 615 removed outlier: 3.666A pdb=" N ILE A 615 " --> pdb=" O ARG A 611 " (cutoff:3.500A) Processing helix chain 'A' and resid 661 through 665 removed outlier: 3.516A pdb=" N ASP A 664 " --> pdb=" O LYS A 661 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR A 665 " --> pdb=" O VAL A 662 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 661 through 665' Processing helix chain 'A' and resid 689 through 694 removed outlier: 3.727A pdb=" N GLU A 694 " --> pdb=" O LYS A 690 " (cutoff:3.500A) Processing helix chain 'B' and resid 85 through 100 Proline residue: B 98 - end of helix Processing helix chain 'B' and resid 125 through 142 removed outlier: 4.501A pdb=" N VAL B 129 " --> pdb=" O ASN B 125 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY B 142 " --> pdb=" O LEU B 138 " (cutoff:3.500A) Processing helix chain 'B' and resid 166 through 171 Processing helix chain 'B' and resid 197 through 227 removed outlier: 5.041A pdb=" N VAL B 214 " --> pdb=" O GLU B 210 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL B 215 " --> pdb=" O GLN B 211 " (cutoff:3.500A) Processing helix chain 'B' and resid 239 through 260 removed outlier: 4.134A pdb=" N LEU B 249 " --> pdb=" O ARG B 245 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N ALA B 252 " --> pdb=" O ALA B 248 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N ARG B 253 " --> pdb=" O LEU B 249 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE B 260 " --> pdb=" O ASP B 256 " (cutoff:3.500A) Processing helix chain 'B' and resid 262 through 285 removed outlier: 3.563A pdb=" N ARG B 266 " --> pdb=" O ASP B 262 " (cutoff:3.500A) Processing helix chain 'B' and resid 289 through 312 Processing helix chain 'B' and resid 397 through 412 removed outlier: 3.809A pdb=" N ARG B 405 " --> pdb=" O ILE B 401 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 454 Processing helix chain 'B' and resid 482 through 489 removed outlier: 4.003A pdb=" N HIS B 487 " --> pdb=" O GLY B 483 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU B 488 " --> pdb=" O ASP B 484 " (cutoff:3.500A) Processing helix chain 'B' and resid 515 through 541 removed outlier: 3.510A pdb=" N MET B 519 " --> pdb=" O THR B 515 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN B 539 " --> pdb=" O GLY B 535 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ALA B 540 " --> pdb=" O VAL B 536 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE B 541 " --> pdb=" O MET B 537 " (cutoff:3.500A) Processing helix chain 'B' and resid 564 through 569 Processing helix chain 'B' and resid 570 through 572 No H-bonds generated for 'chain 'B' and resid 570 through 572' Processing helix chain 'B' and resid 573 through 584 Processing helix chain 'B' and resid 601 through 616 Processing helix chain 'B' and resid 650 through 654 Processing helix chain 'B' and resid 661 through 665 Processing helix chain 'B' and resid 689 through 695 removed outlier: 4.077A pdb=" N GLU B 694 " --> pdb=" O LYS B 690 " (cutoff:3.500A) Processing helix chain 'C' and resid 85 through 100 Proline residue: C 98 - end of helix Processing helix chain 'C' and resid 125 through 142 removed outlier: 4.381A pdb=" N VAL C 129 " --> pdb=" O ASN C 125 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLY C 142 " --> pdb=" O LEU C 138 " (cutoff:3.500A) Processing helix chain 'C' and resid 166 through 173 removed outlier: 3.837A pdb=" N GLU C 172 " --> pdb=" O ASP C 168 " (cutoff:3.500A) Processing helix chain 'C' and resid 197 through 227 removed outlier: 5.101A pdb=" N VAL C 214 " --> pdb=" O GLU C 210 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N VAL C 215 " --> pdb=" O GLN C 211 " (cutoff:3.500A) Processing helix chain 'C' and resid 239 through 260 removed outlier: 3.705A pdb=" N LEU C 249 " --> pdb=" O ARG C 245 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ALA C 252 " --> pdb=" O ALA C 248 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N ARG C 253 " --> pdb=" O LEU C 249 " (cutoff:3.500A) Processing helix chain 'C' and resid 262 through 285 removed outlier: 3.703A pdb=" N ARG C 266 " --> pdb=" O ASP C 262 " (cutoff:3.500A) Processing helix chain 'C' and resid 289 through 312 Processing helix chain 'C' and resid 358 through 362 removed outlier: 3.541A pdb=" N ALA C 362 " --> pdb=" O ALA C 359 " (cutoff:3.500A) Processing helix chain 'C' and resid 397 through 413 removed outlier: 3.937A pdb=" N ARG C 405 " --> pdb=" O ILE C 401 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N ALA C 413 " --> pdb=" O ARG C 409 " (cutoff:3.500A) Processing helix chain 'C' and resid 437 through 454 removed outlier: 3.534A pdb=" N ALA C 441 " --> pdb=" O SER C 437 " (cutoff:3.500A) Processing helix chain 'C' and resid 482 through 489 removed outlier: 3.512A pdb=" N LEU C 488 " --> pdb=" O ASP C 484 " (cutoff:3.500A) Processing helix chain 'C' and resid 515 through 541 removed outlier: 3.831A pdb=" N ALA C 540 " --> pdb=" O VAL C 536 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE C 541 " --> pdb=" O MET C 537 " (cutoff:3.500A) Processing helix chain 'C' and resid 561 through 570 removed outlier: 3.956A pdb=" N LYS C 566 " --> pdb=" O PRO C 562 " (cutoff:3.500A) Processing helix chain 'C' and resid 573 through 584 Processing helix chain 'C' and resid 601 through 617 removed outlier: 3.960A pdb=" N ILE C 615 " --> pdb=" O ARG C 611 " (cutoff:3.500A) Processing helix chain 'C' and resid 689 through 695 removed outlier: 4.466A pdb=" N GLN C 695 " --> pdb=" O GLU C 691 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 5 through 8 removed outlier: 3.551A pdb=" N GLU A 19 " --> pdb=" O MET A 32 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 160 through 163 Processing sheet with id=AA3, first strand: chain 'A' and resid 327 through 331 removed outlier: 3.533A pdb=" N ALA A 350 " --> pdb=" O PHE A 343 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU A 433 " --> pdb=" O GLN A 349 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N LEU A 351 " --> pdb=" O ILE A 431 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N ILE A 431 " --> pdb=" O LEU A 351 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N THR A 353 " --> pdb=" O SER A 429 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N SER A 429 " --> pdb=" O THR A 353 " (cutoff:3.500A) removed outlier: 7.277A pdb=" N THR A 355 " --> pdb=" O VAL A 427 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N VAL A 427 " --> pdb=" O THR A 355 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N LEU A 377 " --> pdb=" O VAL A 427 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N SER A 429 " --> pdb=" O LEU A 377 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N HIS A 379 " --> pdb=" O SER A 429 " (cutoff:3.500A) removed outlier: 7.754A pdb=" N ILE A 431 " --> pdb=" O HIS A 379 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N ASN A 381 " --> pdb=" O ILE A 431 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N GLU A 433 " --> pdb=" O ASN A 381 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 363 through 366 Processing sheet with id=AA5, first strand: chain 'A' and resid 462 through 464 removed outlier: 3.642A pdb=" N ALA A 462 " --> pdb=" O GLY A 497 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 474 through 478 removed outlier: 3.661A pdb=" N LEU A 478 " --> pdb=" O GLY A 467 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLY A 467 " --> pdb=" O LEU A 478 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 554 through 559 Processing sheet with id=AA8, first strand: chain 'A' and resid 629 through 633 removed outlier: 3.730A pdb=" N THR A 630 " --> pdb=" O PHE A 638 " (cutoff:3.500A) removed outlier: 8.181A pdb=" N PHE A 638 " --> pdb=" O THR A 630 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N ILE A 632 " --> pdb=" O GLY A 636 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N GLY A 636 " --> pdb=" O ILE A 632 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'A' and resid 647 through 648 removed outlier: 3.987A pdb=" N LEU A 648 " --> pdb=" O ILE A 685 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'B' and resid 5 through 10 removed outlier: 6.659A pdb=" N ALA B 39 " --> pdb=" O VAL B 118 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 5 through 10 removed outlier: 6.659A pdb=" N ALA B 39 " --> pdb=" O VAL B 118 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 150 through 151 removed outlier: 3.789A pdb=" N GLY B 150 " --> pdb=" O GLY B 181 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 155 through 157 Processing sheet with id=AB5, first strand: chain 'B' and resid 327 through 331 removed outlier: 3.536A pdb=" N ARG B 330 " --> pdb=" O LEU B 342 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N GLN B 349 " --> pdb=" O THR B 432 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N LEU B 377 " --> pdb=" O VAL B 427 " (cutoff:3.500A) removed outlier: 7.842A pdb=" N SER B 429 " --> pdb=" O LEU B 377 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N HIS B 379 " --> pdb=" O SER B 429 " (cutoff:3.500A) removed outlier: 7.704A pdb=" N ILE B 431 " --> pdb=" O HIS B 379 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N ASN B 381 " --> pdb=" O ILE B 431 " (cutoff:3.500A) removed outlier: 8.118A pdb=" N GLU B 433 " --> pdb=" O ASN B 381 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 363 through 365 Processing sheet with id=AB7, first strand: chain 'B' and resid 462 through 464 removed outlier: 3.520A pdb=" N ALA B 462 " --> pdb=" O GLY B 497 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 462 through 464 removed outlier: 3.520A pdb=" N ALA B 462 " --> pdb=" O GLY B 497 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN B 506 " --> pdb=" O LYS B 494 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 554 through 559 removed outlier: 3.636A pdb=" N ALA B 598 " --> pdb=" O THR B 586 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 5 through 8 removed outlier: 3.640A pdb=" N GLU C 19 " --> pdb=" O MET C 32 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N THR C 60 " --> pdb=" O VAL C 113 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 5 through 8 removed outlier: 3.640A pdb=" N GLU C 19 " --> pdb=" O MET C 32 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N PHE C 41 " --> pdb=" O VAL C 117 " (cutoff:3.500A) removed outlier: 5.938A pdb=" N VAL C 117 " --> pdb=" O PHE C 41 " (cutoff:3.500A) removed outlier: 7.188A pdb=" N THR C 43 " --> pdb=" O ALA C 115 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N ALA C 115 " --> pdb=" O THR C 43 " (cutoff:3.500A) removed outlier: 7.610A pdb=" N GLN C 64 " --> pdb=" O VAL C 117 " (cutoff:3.500A) removed outlier: 8.232A pdb=" N SER C 119 " --> pdb=" O GLN C 64 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 160 through 163 removed outlier: 3.506A pdb=" N GLY C 181 " --> pdb=" O GLY C 150 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 327 through 331 removed outlier: 3.735A pdb=" N GLU C 433 " --> pdb=" O GLN C 349 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N LEU C 351 " --> pdb=" O ILE C 431 " (cutoff:3.500A) removed outlier: 5.872A pdb=" N ILE C 431 " --> pdb=" O LEU C 351 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N THR C 353 " --> pdb=" O SER C 429 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N SER C 429 " --> pdb=" O THR C 353 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N THR C 355 " --> pdb=" O VAL C 427 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N VAL C 427 " --> pdb=" O THR C 355 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N LEU C 377 " --> pdb=" O VAL C 427 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N SER C 429 " --> pdb=" O LEU C 377 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N HIS C 379 " --> pdb=" O SER C 429 " (cutoff:3.500A) removed outlier: 8.037A pdb=" N ILE C 431 " --> pdb=" O HIS C 379 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N ASN C 381 " --> pdb=" O ILE C 431 " (cutoff:3.500A) removed outlier: 8.138A pdb=" N GLU C 433 " --> pdb=" O ASN C 381 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 363 through 366 Processing sheet with id=AC6, first strand: chain 'C' and resid 474 through 479 removed outlier: 3.624A pdb=" N ALA C 462 " --> pdb=" O GLY C 497 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N VAL C 495 " --> pdb=" O ILE C 464 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 554 through 559 removed outlier: 3.559A pdb=" N ALA C 599 " --> pdb=" O ARG C 554 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 631 through 633 removed outlier: 4.910A pdb=" N ARG C 631 " --> pdb=" O PHE C 638 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N PHE C 638 " --> pdb=" O ARG C 631 " (cutoff:3.500A) 782 hydrogen bonds defined for protein. 2187 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: 3.18 Time building geometry restraints manager: 2.13 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 2848 1.31 - 1.43: 3854 1.43 - 1.56: 9707 1.56 - 1.68: 31 1.68 - 1.81: 129 Bond restraints: 16569 Sorted by residual: bond pdb=" C PRO A 148 " pdb=" O PRO A 148 " ideal model delta sigma weight residual 1.234 1.180 0.054 1.14e-02 7.69e+03 2.21e+01 bond pdb=" C PRO B 148 " pdb=" O PRO B 148 " ideal model delta sigma weight residual 1.234 1.185 0.048 1.14e-02 7.69e+03 1.79e+01 bond pdb=" C PRO C 148 " pdb=" O PRO C 148 " ideal model delta sigma weight residual 1.234 1.187 0.047 1.14e-02 7.69e+03 1.70e+01 bond pdb=" N PRO B 148 " pdb=" CA PRO B 148 " ideal model delta sigma weight residual 1.466 1.427 0.038 1.19e-02 7.06e+03 1.05e+01 bond pdb=" N ILE A 149 " pdb=" CA ILE A 149 " ideal model delta sigma weight residual 1.458 1.496 -0.038 1.19e-02 7.06e+03 1.00e+01 ... (remaining 16564 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.88: 22196 2.88 - 5.76: 266 5.76 - 8.64: 21 8.64 - 11.52: 3 11.52 - 14.41: 2 Bond angle restraints: 22488 Sorted by residual: angle pdb=" C3' 8GM E 4 " pdb=" O3' 8GM E 4 " pdb=" P 8GM E 5 " ideal model delta sigma weight residual 120.20 105.79 14.41 1.50e+00 4.44e-01 9.22e+01 angle pdb=" C3' C D 2 " pdb=" O3' C D 2 " pdb=" P A D 3 " ideal model delta sigma weight residual 120.20 106.88 13.32 1.50e+00 4.44e-01 7.88e+01 angle pdb=" C3' C F 2 " pdb=" O3' C F 2 " pdb=" P A F 3 " ideal model delta sigma weight residual 120.20 108.88 11.32 1.50e+00 4.44e-01 5.70e+01 angle pdb=" C3' 8GM D 4 " pdb=" O3' 8GM D 4 " pdb=" P 8GM D 5 " ideal model delta sigma weight residual 120.20 110.44 9.76 1.50e+00 4.44e-01 4.23e+01 angle pdb=" C3' C E 2 " pdb=" O3' C E 2 " pdb=" P A E 3 " ideal model delta sigma weight residual 120.20 110.50 9.70 1.50e+00 4.44e-01 4.18e+01 ... (remaining 22483 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.05: 9063 24.05 - 48.09: 873 48.09 - 72.14: 218 72.14 - 96.18: 48 96.18 - 120.23: 4 Dihedral angle restraints: 10206 sinusoidal: 4287 harmonic: 5919 Sorted by residual: dihedral pdb=" C2' 8GM D 5 " pdb=" C3' 8GM D 5 " pdb=" C4' 8GM D 5 " pdb=" O4' 8GM D 5 " ideal model delta sinusoidal sigma weight residual 24.00 -34.87 58.87 1 8.00e+00 1.56e-02 7.24e+01 dihedral pdb=" O4' C F 2 " pdb=" C1' C F 2 " pdb=" N1 C F 2 " pdb=" C2 C F 2 " ideal model delta sinusoidal sigma weight residual 200.00 79.77 120.23 1 1.50e+01 4.44e-03 6.41e+01 dihedral pdb=" C1' 8GM D 5 " pdb=" C2' 8GM D 5 " pdb=" C3' 8GM D 5 " pdb=" C4' 8GM D 5 " ideal model delta sinusoidal sigma weight residual -35.00 20.07 -55.07 1 8.00e+00 1.56e-02 6.41e+01 ... (remaining 10203 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.112: 2535 0.112 - 0.224: 85 0.224 - 0.336: 4 0.336 - 0.448: 3 0.448 - 0.559: 3 Chirality restraints: 2630 Sorted by residual: chirality pdb=" P C D 2 " pdb=" OP1 C D 2 " pdb=" OP2 C D 2 " pdb=" O5' C D 2 " both_signs ideal model delta sigma weight residual True 2.41 2.97 -0.56 2.00e-01 2.50e+01 7.83e+00 chirality pdb=" P C F 2 " pdb=" OP1 C F 2 " pdb=" OP2 C F 2 " pdb=" O5' C F 2 " both_signs ideal model delta sigma weight residual True 2.41 2.96 -0.55 2.00e-01 2.50e+01 7.67e+00 chirality pdb=" P C E 2 " pdb=" OP1 C E 2 " pdb=" OP2 C E 2 " pdb=" O5' C E 2 " both_signs ideal model delta sigma weight residual True 2.41 2.95 -0.54 2.00e-01 2.50e+01 7.28e+00 ... (remaining 2627 not shown) Planarity restraints: 2895 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLY A 208 " -0.022 2.00e-02 2.50e+03 4.26e-02 1.81e+01 pdb=" C GLY A 208 " 0.074 2.00e-02 2.50e+03 pdb=" O GLY A 208 " -0.027 2.00e-02 2.50e+03 pdb=" N HIS A 209 " -0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO C 144 " 0.021 2.00e-02 2.50e+03 4.09e-02 1.67e+01 pdb=" C PRO C 144 " -0.071 2.00e-02 2.50e+03 pdb=" O PRO C 144 " 0.026 2.00e-02 2.50e+03 pdb=" N PHE C 145 " 0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO A 144 " -0.018 2.00e-02 2.50e+03 3.56e-02 1.27e+01 pdb=" C PRO A 144 " 0.062 2.00e-02 2.50e+03 pdb=" O PRO A 144 " -0.023 2.00e-02 2.50e+03 pdb=" N PHE A 145 " -0.020 2.00e-02 2.50e+03 ... (remaining 2892 not shown) Histogram of nonbonded interaction distances: 1.89 - 2.49: 116 2.49 - 3.09: 12472 3.09 - 3.69: 24758 3.69 - 4.30: 33809 4.30 - 4.90: 56485 Nonbonded interactions: 127640 Sorted by model distance: nonbonded pdb=" NH2 ARG C 93 " pdb=" OP1 8GM F 4 " model vdw 1.887 2.496 nonbonded pdb=" OE2 GLU B 430 " pdb=" OH TYR C 68 " model vdw 2.095 3.040 nonbonded pdb=" OH TYR C 258 " pdb=" OE2 GLU C 301 " model vdw 2.177 3.040 nonbonded pdb=" O SER C 429 " pdb=" OG SER C 429 " model vdw 2.189 3.040 nonbonded pdb=" O THR C 424 " pdb=" OG1 THR C 424 " model vdw 2.204 3.040 ... (remaining 127635 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 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' } 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=0.30 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: 2.920 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.010 Extract box with map and model: 0.260 Check model and map are aligned: 0.050 Set scattering table: 0.040 Process input model: 17.410 Find NCS groups from input model: 0.240 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: 0.010 Load rotamer database and sin/cos tables:1.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 22.270 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8094 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 : 0.012 0.775 16576 Z= 0.970 Angle : 0.805 14.406 22488 Z= 0.480 Chirality : 0.055 0.559 2630 Planarity : 0.005 0.056 2895 Dihedral : 19.958 120.231 6408 Min Nonbonded Distance : 1.887 Molprobity Statistics. All-atom Clashscore : 16.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.94 % Favored : 96.06 % Rotamer: Outliers : 8.89 % Allowed : 16.37 % Favored : 74.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.71 (0.17), residues: 2079 helix: -0.26 (0.18), residues: 670 sheet: -1.93 (0.23), residues: 486 loop : -1.18 (0.19), residues: 923 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG A 306 TYR 0.019 0.002 TYR A 385 PHE 0.016 0.002 PHE A 145 TRP 0.005 0.001 TRP C 231 HIS 0.008 0.001 HIS A 338 Details of bonding type rmsd covalent geometry : bond 0.00759 (16569) covalent geometry : angle 0.80509 (22488) hydrogen bonds : bond 0.18384 ( 739) hydrogen bonds : angle 7.34516 ( 2187) Misc. bond : bond 0.43953 ( 7) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 224 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 151 poor density : 73 time to evaluate : 0.697 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 23 MET cc_start: 0.8861 (OUTLIER) cc_final: 0.8638 (ptp) REVERT: A 274 LYS cc_start: 0.8328 (OUTLIER) cc_final: 0.7984 (pptt) REVERT: A 414 VAL cc_start: 0.9529 (OUTLIER) cc_final: 0.9320 (p) REVERT: A 493 PHE cc_start: 0.7573 (m-80) cc_final: 0.7177 (m-80) REVERT: A 623 ARG cc_start: 0.2345 (OUTLIER) cc_final: 0.2019 (ptt180) REVERT: B 176 ASP cc_start: 0.8622 (OUTLIER) cc_final: 0.7961 (p0) REVERT: B 191 SER cc_start: 0.9176 (m) cc_final: 0.8957 (p) REVERT: B 369 MET cc_start: 0.8869 (mmm) cc_final: 0.8299 (mmm) REVERT: B 466 MET cc_start: 0.8660 (mmm) cc_final: 0.8447 (mmp) REVERT: B 486 ASP cc_start: 0.8878 (OUTLIER) cc_final: 0.8295 (p0) REVERT: B 668 MET cc_start: 0.5355 (mmp) cc_final: 0.5135 (mmp) REVERT: C 323 MET cc_start: 0.8382 (mtp) cc_final: 0.8157 (mtp) REVERT: C 369 MET cc_start: 0.8529 (mmm) cc_final: 0.7853 (mmm) REVERT: C 566 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8829 (tptt) REVERT: C 629 VAL cc_start: 0.3771 (OUTLIER) cc_final: 0.3530 (p) REVERT: C 668 MET cc_start: 0.7772 (mmp) cc_final: 0.7387 (mmp) outliers start: 151 outliers final: 93 residues processed: 213 average time/residue: 0.1134 time to fit residues: 38.5193 Evaluate side-chains 172 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 71 time to evaluate : 0.648 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 HIS Chi-restraints excluded: chain A residue 23 MET Chi-restraints excluded: chain A residue 26 GLN Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 89 THR Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 149 ILE Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 223 VAL Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 274 LYS Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 353 THR Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 429 SER Chi-restraints excluded: chain A residue 440 MET Chi-restraints excluded: chain A residue 447 SER Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 479 SER Chi-restraints excluded: chain A residue 486 ASP Chi-restraints excluded: chain A residue 498 SER Chi-restraints excluded: chain A residue 503 SER Chi-restraints excluded: chain A residue 506 GLN Chi-restraints excluded: chain A residue 507 MET Chi-restraints excluded: chain A residue 509 ILE Chi-restraints excluded: chain A residue 576 ILE Chi-restraints excluded: chain A residue 614 GLU Chi-restraints excluded: chain A residue 619 ILE Chi-restraints excluded: chain A residue 623 ARG Chi-restraints excluded: chain A residue 663 THR Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 94 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 168 ASP Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 176 ASP Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 337 THR Chi-restraints excluded: chain B residue 348 THR Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 399 ARG Chi-restraints excluded: chain B residue 434 SER Chi-restraints excluded: chain B residue 486 ASP Chi-restraints excluded: chain B residue 498 SER Chi-restraints excluded: chain B residue 507 MET Chi-restraints excluded: chain B residue 533 ILE Chi-restraints excluded: chain B residue 534 LEU Chi-restraints excluded: chain B residue 549 SER Chi-restraints excluded: chain B residue 566 LYS Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 600 THR Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 139 SER Chi-restraints excluded: chain C residue 175 LEU Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 223 VAL Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 293 LEU Chi-restraints excluded: chain C residue 327 LEU Chi-restraints excluded: chain C residue 337 THR Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 393 VAL Chi-restraints excluded: chain C residue 401 ILE Chi-restraints excluded: chain C residue 417 ASP Chi-restraints excluded: chain C residue 424 THR Chi-restraints excluded: chain C residue 430 GLU Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 486 ASP Chi-restraints excluded: chain C residue 498 SER Chi-restraints excluded: chain C residue 509 ILE Chi-restraints excluded: chain C residue 511 ILE Chi-restraints excluded: chain C residue 515 THR Chi-restraints excluded: chain C residue 523 LEU Chi-restraints excluded: chain C residue 536 VAL Chi-restraints excluded: chain C residue 541 ILE Chi-restraints excluded: chain C residue 561 ASN Chi-restraints excluded: chain C residue 565 ILE Chi-restraints excluded: chain C residue 566 LYS Chi-restraints excluded: chain C residue 629 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 207 random chunks: chunk 98 optimal weight: 7.9990 chunk 194 optimal weight: 20.0000 chunk 107 optimal weight: 0.5980 chunk 10 optimal weight: 1.9990 chunk 66 optimal weight: 5.9990 chunk 130 optimal weight: 20.0000 chunk 124 optimal weight: 4.9990 chunk 103 optimal weight: 1.9990 chunk 200 optimal weight: 30.0000 chunk 77 optimal weight: 3.9990 chunk 122 optimal weight: 5.9990 overall best weight: 2.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN A 200 GLN ** A 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 403 HIS A 506 GLN B 200 GLN ** B 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 435 ASN ** B 487 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 520 GLN B 653 GLN ** C 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 607 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.087743 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.2863 r_free = 0.2863 target = 0.050598 restraints weight = 52395.337| |-----------------------------------------------------------------------------| r_work (start): 0.2751 rms_B_bonded: 4.95 r_work (final): 0.2751 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2750 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2750 r_free = 0.2750 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2737 r_free = 0.2737 target_work(ls_wunit_k1) = 0.046 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 28 | |-----------------------------------------------------------------------------| r_final: 0.2737 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8073 moved from start: 0.1179 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 16576 Z= 0.237 Angle : 0.640 9.503 22488 Z= 0.336 Chirality : 0.045 0.167 2630 Planarity : 0.004 0.052 2895 Dihedral : 15.860 114.305 2728 Min Nonbonded Distance : 2.332 Molprobity Statistics. All-atom Clashscore : 11.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 6.48 % Allowed : 19.79 % Favored : 73.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.19 (0.19), residues: 2079 helix: 1.21 (0.19), residues: 689 sheet: -1.13 (0.24), residues: 485 loop : -0.46 (0.21), residues: 905 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A 360 TYR 0.015 0.002 TYR C 385 PHE 0.012 0.001 PHE B 41 TRP 0.004 0.001 TRP C 231 HIS 0.007 0.001 HIS B 487 Details of bonding type rmsd covalent geometry : bond 0.00528 (16569) covalent geometry : angle 0.64020 (22488) hydrogen bonds : bond 0.05298 ( 739) hydrogen bonds : angle 5.18216 ( 2187) Misc. bond : bond 0.00256 ( 7) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 186 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 76 time to evaluate : 0.636 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 23 MET cc_start: 0.9098 (OUTLIER) cc_final: 0.8530 (ptm) REVERT: A 188 MET cc_start: 0.8519 (tmm) cc_final: 0.7947 (tmm) REVERT: A 414 VAL cc_start: 0.9414 (OUTLIER) cc_final: 0.9113 (p) REVERT: A 506 GLN cc_start: 0.9066 (OUTLIER) cc_final: 0.8382 (tt0) REVERT: A 623 ARG cc_start: 0.3389 (OUTLIER) cc_final: 0.3188 (ptt180) REVERT: B 176 ASP cc_start: 0.8565 (OUTLIER) cc_final: 0.8261 (p0) REVERT: B 191 SER cc_start: 0.9360 (m) cc_final: 0.9060 (p) REVERT: B 369 MET cc_start: 0.8503 (mmm) cc_final: 0.7958 (mmm) REVERT: B 399 ARG cc_start: 0.8333 (OUTLIER) cc_final: 0.7728 (ptm160) REVERT: B 435 ASN cc_start: 0.8729 (OUTLIER) cc_final: 0.7857 (t0) REVERT: B 491 MET cc_start: 0.8136 (ptp) cc_final: 0.7762 (tmm) REVERT: C 175 LEU cc_start: 0.8680 (OUTLIER) cc_final: 0.8436 (tp) REVERT: C 323 MET cc_start: 0.8045 (mtp) cc_final: 0.7649 (mtp) REVERT: C 358 THR cc_start: 0.8969 (OUTLIER) cc_final: 0.8671 (t) REVERT: C 369 MET cc_start: 0.8675 (mmm) cc_final: 0.7970 (mmm) REVERT: C 430 GLU cc_start: 0.9027 (OUTLIER) cc_final: 0.8816 (mt-10) REVERT: C 451 MET cc_start: 0.9164 (mmm) cc_final: 0.8789 (tpt) REVERT: C 455 VAL cc_start: 0.9273 (OUTLIER) cc_final: 0.9061 (m) REVERT: C 507 MET cc_start: 0.8214 (mtp) cc_final: 0.7999 (mtm) REVERT: C 566 LYS cc_start: 0.9342 (OUTLIER) cc_final: 0.8982 (tptt) REVERT: C 629 VAL cc_start: 0.7343 (OUTLIER) cc_final: 0.7126 (p) outliers start: 110 outliers final: 63 residues processed: 180 average time/residue: 0.1082 time to fit residues: 31.9331 Evaluate side-chains 151 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 75 time to evaluate : 0.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 MET Chi-restraints excluded: chain A residue 26 GLN Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 167 GLN Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 215 VAL Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 249 LEU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 353 THR Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 479 SER Chi-restraints excluded: chain A residue 486 ASP Chi-restraints excluded: chain A residue 498 SER Chi-restraints excluded: chain A residue 506 GLN Chi-restraints excluded: chain A residue 509 ILE Chi-restraints excluded: chain A residue 515 THR Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 586 THR Chi-restraints excluded: chain A residue 623 ARG Chi-restraints excluded: chain B residue 23 MET Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 176 ASP Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 337 THR Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 399 ARG Chi-restraints excluded: chain B residue 435 ASN Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 486 ASP Chi-restraints excluded: chain B residue 515 THR Chi-restraints excluded: chain B residue 566 LYS Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 600 THR Chi-restraints excluded: chain C residue 26 GLN Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 175 LEU Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 327 LEU Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 393 VAL Chi-restraints excluded: chain C residue 417 ASP Chi-restraints excluded: chain C residue 424 THR Chi-restraints excluded: chain C residue 429 SER Chi-restraints excluded: chain C residue 430 GLU Chi-restraints excluded: chain C residue 443 VAL Chi-restraints excluded: chain C residue 455 VAL Chi-restraints excluded: chain C residue 486 ASP Chi-restraints excluded: chain C residue 509 ILE Chi-restraints excluded: chain C residue 523 LEU Chi-restraints excluded: chain C residue 533 ILE Chi-restraints excluded: chain C residue 541 ILE Chi-restraints excluded: chain C residue 555 ILE Chi-restraints excluded: chain C residue 561 ASN Chi-restraints excluded: chain C residue 565 ILE Chi-restraints excluded: chain C residue 566 LYS Chi-restraints excluded: chain C residue 629 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 207 random chunks: chunk 164 optimal weight: 7.9990 chunk 128 optimal weight: 10.0000 chunk 34 optimal weight: 1.9990 chunk 73 optimal weight: 2.9990 chunk 172 optimal weight: 2.9990 chunk 30 optimal weight: 8.9990 chunk 105 optimal weight: 2.9990 chunk 26 optimal weight: 9.9990 chunk 184 optimal weight: 3.9990 chunk 131 optimal weight: 7.9990 chunk 23 optimal weight: 0.6980 overall best weight: 2.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 26 GLN A 164 ASN A 349 GLN ** B 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 487 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.086161 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 76)----------------| | r_work = 0.2895 r_free = 0.2895 target = 0.050208 restraints weight = 52296.106| |-----------------------------------------------------------------------------| r_work (start): 0.2774 rms_B_bonded: 4.78 r_work (final): 0.2774 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2774 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2774 r_free = 0.2774 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 28 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2774 r_free = 0.2774 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 31 | |-----------------------------------------------------------------------------| r_final: 0.2774 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8209 moved from start: 0.1531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 16576 Z= 0.204 Angle : 0.586 8.131 22488 Z= 0.304 Chirality : 0.044 0.210 2630 Planarity : 0.004 0.056 2895 Dihedral : 15.175 113.429 2663 Min Nonbonded Distance : 2.207 Molprobity Statistics. All-atom Clashscore : 10.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.21 % Favored : 97.79 % Rotamer: Outliers : 6.12 % Allowed : 21.20 % Favored : 72.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.38 (0.19), residues: 2079 helix: 1.67 (0.19), residues: 690 sheet: -0.73 (0.25), residues: 479 loop : -0.18 (0.22), residues: 910 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 306 TYR 0.013 0.002 TYR B 380 PHE 0.019 0.001 PHE B 41 TRP 0.004 0.001 TRP A 231 HIS 0.005 0.001 HIS A 338 Details of bonding type rmsd covalent geometry : bond 0.00457 (16569) covalent geometry : angle 0.58631 (22488) hydrogen bonds : bond 0.04756 ( 739) hydrogen bonds : angle 4.76999 ( 2187) Misc. bond : bond 0.00289 ( 7) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 76 time to evaluate : 0.659 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 22 MET cc_start: 0.8786 (ttp) cc_final: 0.8320 (ptm) REVERT: A 23 MET cc_start: 0.9095 (OUTLIER) cc_final: 0.8754 (ptm) REVERT: A 164 ASN cc_start: 0.9288 (OUTLIER) cc_final: 0.8923 (m110) REVERT: A 188 MET cc_start: 0.8544 (tmm) cc_final: 0.7987 (tmm) REVERT: A 360 ARG cc_start: 0.8915 (tmm-80) cc_final: 0.8606 (ttp80) REVERT: A 392 MET cc_start: 0.8035 (tmm) cc_final: 0.7794 (tmm) REVERT: B 1 MET cc_start: 0.7618 (ppp) cc_final: 0.7303 (ppp) REVERT: B 94 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8847 (tm) REVERT: B 176 ASP cc_start: 0.8695 (OUTLIER) cc_final: 0.8426 (p0) REVERT: B 191 SER cc_start: 0.9374 (m) cc_final: 0.9152 (p) REVERT: B 369 MET cc_start: 0.8739 (mmm) cc_final: 0.8242 (mmm) REVERT: B 451 MET cc_start: 0.9305 (mmm) cc_final: 0.8962 (mmm) REVERT: B 507 MET cc_start: 0.7999 (ptp) cc_final: 0.7730 (ptp) REVERT: C 175 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.8548 (tp) REVERT: C 323 MET cc_start: 0.8182 (mtp) cc_final: 0.7827 (mtp) REVERT: C 348 THR cc_start: 0.9747 (OUTLIER) cc_final: 0.9434 (p) REVERT: C 358 THR cc_start: 0.8953 (OUTLIER) cc_final: 0.8673 (t) REVERT: C 369 MET cc_start: 0.8758 (mmm) cc_final: 0.7973 (mmm) REVERT: C 430 GLU cc_start: 0.8986 (OUTLIER) cc_final: 0.8580 (mt-10) REVERT: C 451 MET cc_start: 0.9258 (mmm) cc_final: 0.8835 (tpt) REVERT: C 466 MET cc_start: 0.8075 (mtp) cc_final: 0.7821 (mtt) REVERT: C 566 LYS cc_start: 0.9416 (OUTLIER) cc_final: 0.9021 (tptt) outliers start: 104 outliers final: 72 residues processed: 172 average time/residue: 0.1055 time to fit residues: 30.4767 Evaluate side-chains 155 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 74 time to evaluate : 0.648 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 MET Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 215 VAL Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 353 THR Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 374 ASP Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 479 SER Chi-restraints excluded: chain A residue 486 ASP Chi-restraints excluded: chain A residue 493 PHE Chi-restraints excluded: chain A residue 498 SER Chi-restraints excluded: chain A residue 586 THR Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 23 MET Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 94 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 176 ASP Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 337 THR Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 447 SER Chi-restraints excluded: chain B residue 486 ASP Chi-restraints excluded: chain B residue 515 THR Chi-restraints excluded: chain B residue 533 ILE Chi-restraints excluded: chain B residue 566 LYS Chi-restraints excluded: chain B residue 586 THR Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 600 THR Chi-restraints excluded: chain B residue 633 VAL Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 175 LEU Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 216 ILE Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 327 LEU Chi-restraints excluded: chain C residue 348 THR Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 393 VAL Chi-restraints excluded: chain C residue 417 ASP Chi-restraints excluded: chain C residue 424 THR Chi-restraints excluded: chain C residue 429 SER Chi-restraints excluded: chain C residue 430 GLU Chi-restraints excluded: chain C residue 443 VAL Chi-restraints excluded: chain C residue 486 ASP Chi-restraints excluded: chain C residue 491 MET Chi-restraints excluded: chain C residue 509 ILE Chi-restraints excluded: chain C residue 515 THR Chi-restraints excluded: chain C residue 533 ILE Chi-restraints excluded: chain C residue 541 ILE Chi-restraints excluded: chain C residue 555 ILE Chi-restraints excluded: chain C residue 561 ASN Chi-restraints excluded: chain C residue 565 ILE Chi-restraints excluded: chain C residue 566 LYS Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 662 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 207 random chunks: chunk 134 optimal weight: 20.0000 chunk 143 optimal weight: 6.9990 chunk 177 optimal weight: 5.9990 chunk 148 optimal weight: 3.9990 chunk 61 optimal weight: 20.0000 chunk 141 optimal weight: 4.9990 chunk 50 optimal weight: 0.9990 chunk 132 optimal weight: 7.9990 chunk 162 optimal weight: 6.9990 chunk 156 optimal weight: 4.9990 chunk 168 optimal weight: 9.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN B 218 ASN ** B 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 487 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 650 HIS ** C 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3656 r_free = 0.3656 target = 0.084376 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 73)----------------| | r_work = 0.2854 r_free = 0.2854 target = 0.048515 restraints weight = 53093.103| |-----------------------------------------------------------------------------| r_work (start): 0.2719 rms_B_bonded: 4.77 r_work (final): 0.2719 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2719 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2719 r_free = 0.2719 target_work(ls_wunit_k1) = 0.044 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 31 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2719 r_free = 0.2719 target_work(ls_wunit_k1) = 0.044 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 31 | |-----------------------------------------------------------------------------| r_final: 0.2719 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8260 moved from start: 0.1786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.067 16576 Z= 0.329 Angle : 0.646 9.040 22488 Z= 0.334 Chirality : 0.045 0.194 2630 Planarity : 0.004 0.057 2895 Dihedral : 14.809 111.716 2640 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 11.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 5.95 % Allowed : 22.32 % Favored : 71.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.55 (0.19), residues: 2079 helix: 1.73 (0.19), residues: 689 sheet: -0.57 (0.25), residues: 482 loop : -0.04 (0.22), residues: 908 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 399 TYR 0.017 0.002 TYR B 380 PHE 0.016 0.001 PHE B 41 TRP 0.005 0.001 TRP B 233 HIS 0.006 0.001 HIS A 338 Details of bonding type rmsd covalent geometry : bond 0.00740 (16569) covalent geometry : angle 0.64584 (22488) hydrogen bonds : bond 0.04916 ( 739) hydrogen bonds : angle 4.79733 ( 2187) Misc. bond : bond 0.00179 ( 7) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 173 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 72 time to evaluate : 0.722 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 MET cc_start: 0.8919 (ttp) cc_final: 0.8300 (ptm) REVERT: A 360 ARG cc_start: 0.8985 (tmm-80) cc_final: 0.8665 (ttp80) REVERT: A 392 MET cc_start: 0.8174 (tmm) cc_final: 0.7949 (tmm) REVERT: A 414 VAL cc_start: 0.9496 (OUTLIER) cc_final: 0.9229 (p) REVERT: A 623 ARG cc_start: 0.3103 (OUTLIER) cc_final: 0.2833 (ptt180) REVERT: B 94 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8876 (tm) REVERT: B 176 ASP cc_start: 0.8809 (OUTLIER) cc_final: 0.8564 (p0) REVERT: B 191 SER cc_start: 0.9397 (m) cc_final: 0.9189 (p) REVERT: B 369 MET cc_start: 0.8918 (mmm) cc_final: 0.8291 (mmm) REVERT: B 417 ASP cc_start: 0.8492 (OUTLIER) cc_final: 0.7660 (p0) REVERT: B 451 MET cc_start: 0.9323 (mmm) cc_final: 0.8909 (mmm) REVERT: B 466 MET cc_start: 0.8788 (mmm) cc_final: 0.8190 (mmp) REVERT: B 507 MET cc_start: 0.8023 (ptp) cc_final: 0.7785 (ptp) REVERT: C 175 LEU cc_start: 0.8820 (OUTLIER) cc_final: 0.8605 (tp) REVERT: C 323 MET cc_start: 0.8270 (mtp) cc_final: 0.7877 (mtp) REVERT: C 348 THR cc_start: 0.9741 (OUTLIER) cc_final: 0.9449 (p) REVERT: C 358 THR cc_start: 0.8974 (OUTLIER) cc_final: 0.8699 (t) REVERT: C 369 MET cc_start: 0.8820 (mmm) cc_final: 0.8056 (mmm) REVERT: C 415 MET cc_start: 0.9528 (mmm) cc_final: 0.9260 (mmm) REVERT: C 430 GLU cc_start: 0.8993 (OUTLIER) cc_final: 0.8538 (mt-10) REVERT: C 451 MET cc_start: 0.9299 (mmm) cc_final: 0.8741 (mmm) REVERT: C 566 LYS cc_start: 0.9436 (OUTLIER) cc_final: 0.9077 (tptt) outliers start: 101 outliers final: 76 residues processed: 169 average time/residue: 0.1119 time to fit residues: 30.9944 Evaluate side-chains 158 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 72 time to evaluate : 0.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 MET Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 215 VAL Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 303 ASN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 353 THR Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 374 ASP Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 443 VAL Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 479 SER Chi-restraints excluded: chain A residue 486 ASP Chi-restraints excluded: chain A residue 586 THR Chi-restraints excluded: chain A residue 623 ARG Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 23 MET Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 94 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 176 ASP Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 337 THR Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain B residue 443 VAL Chi-restraints excluded: chain B residue 447 SER Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 486 ASP Chi-restraints excluded: chain B residue 515 THR Chi-restraints excluded: chain B residue 566 LYS Chi-restraints excluded: chain B residue 586 THR Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 600 THR Chi-restraints excluded: chain B residue 633 VAL Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 76 SER Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 175 LEU Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 216 ILE Chi-restraints excluded: chain C residue 223 VAL Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 319 ARG Chi-restraints excluded: chain C residue 348 THR Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 393 VAL Chi-restraints excluded: chain C residue 417 ASP Chi-restraints excluded: chain C residue 424 THR Chi-restraints excluded: chain C residue 429 SER Chi-restraints excluded: chain C residue 430 GLU Chi-restraints excluded: chain C residue 443 VAL Chi-restraints excluded: chain C residue 464 ILE Chi-restraints excluded: chain C residue 486 ASP Chi-restraints excluded: chain C residue 491 MET Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 509 ILE Chi-restraints excluded: chain C residue 515 THR Chi-restraints excluded: chain C residue 541 ILE Chi-restraints excluded: chain C residue 555 ILE Chi-restraints excluded: chain C residue 561 ASN Chi-restraints excluded: chain C residue 565 ILE Chi-restraints excluded: chain C residue 566 LYS Chi-restraints excluded: chain C residue 595 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 207 random chunks: chunk 152 optimal weight: 1.9990 chunk 112 optimal weight: 0.9980 chunk 119 optimal weight: 1.9990 chunk 156 optimal weight: 0.7980 chunk 167 optimal weight: 3.9990 chunk 43 optimal weight: 0.7980 chunk 109 optimal weight: 0.6980 chunk 199 optimal weight: 20.0000 chunk 14 optimal weight: 3.9990 chunk 25 optimal weight: 7.9990 chunk 195 optimal weight: 20.0000 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN A 487 HIS ** B 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 487 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 164 ASN C 212 GLN ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.086566 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.2891 r_free = 0.2891 target = 0.050077 restraints weight = 52474.386| |-----------------------------------------------------------------------------| r_work (start): 0.2776 rms_B_bonded: 4.85 r_work (final): 0.2776 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2776 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2776 r_free = 0.2776 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 31 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2776 r_free = 0.2776 target_work(ls_wunit_k1) = 0.046 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| r_final: 0.2776 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8167 moved from start: 0.2147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 16576 Z= 0.126 Angle : 0.527 9.894 22488 Z= 0.270 Chirality : 0.043 0.165 2630 Planarity : 0.004 0.057 2895 Dihedral : 14.375 108.392 2637 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 5.01 % Allowed : 23.79 % Favored : 71.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.92 (0.19), residues: 2079 helix: 2.05 (0.20), residues: 689 sheet: -0.25 (0.25), residues: 477 loop : 0.09 (0.22), residues: 913 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 97 TYR 0.014 0.001 TYR C 385 PHE 0.016 0.001 PHE B 41 TRP 0.003 0.001 TRP A 233 HIS 0.004 0.001 HIS A 338 Details of bonding type rmsd covalent geometry : bond 0.00273 (16569) covalent geometry : angle 0.52695 (22488) hydrogen bonds : bond 0.04005 ( 739) hydrogen bonds : angle 4.34638 ( 2187) Misc. bond : bond 0.00111 ( 7) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 75 time to evaluate : 0.659 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 22 MET cc_start: 0.8756 (ttp) cc_final: 0.8350 (ptm) REVERT: A 164 ASN cc_start: 0.9245 (OUTLIER) cc_final: 0.8972 (m110) REVERT: A 360 ARG cc_start: 0.9004 (tmm-80) cc_final: 0.8659 (ttp80) REVERT: A 392 MET cc_start: 0.8227 (tmm) cc_final: 0.7971 (tmm) REVERT: A 451 MET cc_start: 0.9076 (ttm) cc_final: 0.8748 (mtp) REVERT: A 623 ARG cc_start: 0.2743 (OUTLIER) cc_final: 0.2502 (ptt180) REVERT: B 369 MET cc_start: 0.8645 (mmm) cc_final: 0.8156 (mmm) REVERT: B 417 ASP cc_start: 0.8432 (OUTLIER) cc_final: 0.7620 (p0) REVERT: B 451 MET cc_start: 0.9316 (mmm) cc_final: 0.9103 (mmm) REVERT: B 466 MET cc_start: 0.8511 (mmm) cc_final: 0.8213 (mmp) REVERT: B 507 MET cc_start: 0.7920 (ptp) cc_final: 0.7671 (ptp) REVERT: C 323 MET cc_start: 0.8143 (mtp) cc_final: 0.7641 (mtp) REVERT: C 348 THR cc_start: 0.9731 (OUTLIER) cc_final: 0.9391 (p) REVERT: C 358 THR cc_start: 0.8965 (OUTLIER) cc_final: 0.8627 (t) REVERT: C 369 MET cc_start: 0.8691 (mmm) cc_final: 0.8024 (mmm) REVERT: C 430 GLU cc_start: 0.8982 (OUTLIER) cc_final: 0.8471 (mt-10) REVERT: C 451 MET cc_start: 0.9271 (mmm) cc_final: 0.8687 (mmm) REVERT: C 566 LYS cc_start: 0.9463 (OUTLIER) cc_final: 0.9048 (tptt) outliers start: 85 outliers final: 60 residues processed: 155 average time/residue: 0.1116 time to fit residues: 28.2810 Evaluate side-chains 140 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 73 time to evaluate : 0.575 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 HIS Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 215 VAL Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 353 THR Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 374 ASP Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 486 ASP Chi-restraints excluded: chain A residue 493 PHE Chi-restraints excluded: chain A residue 521 VAL Chi-restraints excluded: chain A residue 586 THR Chi-restraints excluded: chain A residue 623 ARG Chi-restraints excluded: chain A residue 639 VAL Chi-restraints excluded: chain A residue 663 THR Chi-restraints excluded: chain B residue 17 THR Chi-restraints excluded: chain B residue 23 MET Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain B residue 447 SER Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 486 ASP Chi-restraints excluded: chain B residue 515 THR Chi-restraints excluded: chain B residue 533 ILE Chi-restraints excluded: chain B residue 566 LYS Chi-restraints excluded: chain B residue 586 THR Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 600 THR Chi-restraints excluded: chain B residue 633 VAL Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain C residue 319 ARG Chi-restraints excluded: chain C residue 348 THR Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 393 VAL Chi-restraints excluded: chain C residue 417 ASP Chi-restraints excluded: chain C residue 424 THR Chi-restraints excluded: chain C residue 429 SER Chi-restraints excluded: chain C residue 430 GLU Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 509 ILE Chi-restraints excluded: chain C residue 515 THR Chi-restraints excluded: chain C residue 533 ILE Chi-restraints excluded: chain C residue 541 ILE Chi-restraints excluded: chain C residue 555 ILE Chi-restraints excluded: chain C residue 561 ASN Chi-restraints excluded: chain C residue 565 ILE Chi-restraints excluded: chain C residue 566 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 207 random chunks: chunk 186 optimal weight: 3.9990 chunk 40 optimal weight: 3.9990 chunk 83 optimal weight: 3.9990 chunk 142 optimal weight: 1.9990 chunk 80 optimal weight: 0.1980 chunk 206 optimal weight: 5.9990 chunk 25 optimal weight: 2.9990 chunk 111 optimal weight: 0.7980 chunk 193 optimal weight: 4.9990 chunk 16 optimal weight: 4.9990 chunk 127 optimal weight: 10.0000 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 487 HIS ** B 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3676 r_free = 0.3676 target = 0.085982 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.2873 r_free = 0.2873 target = 0.049339 restraints weight = 52382.662| |-----------------------------------------------------------------------------| r_work (start): 0.2756 rms_B_bonded: 4.87 r_work (final): 0.2756 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2755 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2755 r_free = 0.2755 target_work(ls_wunit_k1) = 0.046 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2755 r_free = 0.2755 target_work(ls_wunit_k1) = 0.046 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| r_final: 0.2755 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8196 moved from start: 0.2254 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 16576 Z= 0.177 Angle : 0.542 8.816 22488 Z= 0.277 Chirality : 0.043 0.160 2630 Planarity : 0.004 0.058 2895 Dihedral : 14.129 107.120 2624 Min Nonbonded Distance : 2.274 Molprobity Statistics. All-atom Clashscore : 9.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 5.01 % Allowed : 24.26 % Favored : 70.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.04 (0.19), residues: 2079 helix: 2.14 (0.20), residues: 689 sheet: -0.16 (0.25), residues: 477 loop : 0.15 (0.22), residues: 913 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 399 TYR 0.012 0.001 TYR B 380 PHE 0.014 0.001 PHE B 41 TRP 0.002 0.001 TRP A 231 HIS 0.004 0.001 HIS A 338 Details of bonding type rmsd covalent geometry : bond 0.00396 (16569) covalent geometry : angle 0.54220 (22488) hydrogen bonds : bond 0.04042 ( 739) hydrogen bonds : angle 4.30072 ( 2187) Misc. bond : bond 0.00120 ( 7) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 157 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 72 time to evaluate : 0.678 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 MET cc_start: 0.8743 (ttp) cc_final: 0.8366 (ptm) REVERT: A 323 MET cc_start: 0.9012 (ptp) cc_final: 0.8788 (pmm) REVERT: A 360 ARG cc_start: 0.9031 (tmm-80) cc_final: 0.8790 (tmm-80) REVERT: A 392 MET cc_start: 0.8252 (tmm) cc_final: 0.7979 (tmm) REVERT: A 451 MET cc_start: 0.9096 (ttm) cc_final: 0.8765 (mtp) REVERT: B 188 MET cc_start: 0.8465 (tmm) cc_final: 0.8115 (tmm) REVERT: B 369 MET cc_start: 0.8680 (mmm) cc_final: 0.8197 (mmm) REVERT: B 417 ASP cc_start: 0.8522 (OUTLIER) cc_final: 0.7736 (p0) REVERT: B 507 MET cc_start: 0.7886 (ptp) cc_final: 0.7500 (ptp) REVERT: C 319 ARG cc_start: 0.8608 (OUTLIER) cc_final: 0.7930 (mtm-85) REVERT: C 323 MET cc_start: 0.8226 (mtp) cc_final: 0.7925 (mtp) REVERT: C 348 THR cc_start: 0.9732 (OUTLIER) cc_final: 0.9402 (p) REVERT: C 358 THR cc_start: 0.8926 (OUTLIER) cc_final: 0.8594 (t) REVERT: C 369 MET cc_start: 0.8728 (mmm) cc_final: 0.8114 (mmm) REVERT: C 415 MET cc_start: 0.9541 (mmm) cc_final: 0.9323 (mmm) REVERT: C 430 GLU cc_start: 0.8969 (OUTLIER) cc_final: 0.8499 (mt-10) REVERT: C 451 MET cc_start: 0.9288 (mmm) cc_final: 0.8653 (mmm) REVERT: C 466 MET cc_start: 0.8185 (mtp) cc_final: 0.7558 (mtt) REVERT: C 566 LYS cc_start: 0.9476 (OUTLIER) cc_final: 0.9071 (tptt) outliers start: 85 outliers final: 70 residues processed: 153 average time/residue: 0.1105 time to fit residues: 27.9389 Evaluate side-chains 148 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 72 time to evaluate : 0.648 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 HIS Chi-restraints excluded: chain A residue 23 MET Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 215 VAL Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 310 LEU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 353 THR Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 374 ASP Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 486 ASP Chi-restraints excluded: chain A residue 533 ILE Chi-restraints excluded: chain A residue 586 THR Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 639 VAL Chi-restraints excluded: chain A residue 663 THR Chi-restraints excluded: chain A residue 679 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 17 THR Chi-restraints excluded: chain B residue 23 MET Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain B residue 447 SER Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 486 ASP Chi-restraints excluded: chain B residue 515 THR Chi-restraints excluded: chain B residue 533 ILE Chi-restraints excluded: chain B residue 566 LYS Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 586 THR Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 600 THR Chi-restraints excluded: chain B residue 633 VAL Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain C residue 319 ARG Chi-restraints excluded: chain C residue 348 THR Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 393 VAL Chi-restraints excluded: chain C residue 417 ASP Chi-restraints excluded: chain C residue 424 THR Chi-restraints excluded: chain C residue 429 SER Chi-restraints excluded: chain C residue 430 GLU Chi-restraints excluded: chain C residue 464 ILE Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 509 ILE Chi-restraints excluded: chain C residue 512 GLU Chi-restraints excluded: chain C residue 515 THR Chi-restraints excluded: chain C residue 533 ILE Chi-restraints excluded: chain C residue 541 ILE Chi-restraints excluded: chain C residue 555 ILE Chi-restraints excluded: chain C residue 561 ASN Chi-restraints excluded: chain C residue 565 ILE Chi-restraints excluded: chain C residue 566 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 207 random chunks: chunk 140 optimal weight: 3.9990 chunk 21 optimal weight: 3.9990 chunk 76 optimal weight: 0.9990 chunk 4 optimal weight: 0.9990 chunk 99 optimal weight: 10.0000 chunk 165 optimal weight: 3.9990 chunk 58 optimal weight: 9.9990 chunk 14 optimal weight: 0.8980 chunk 197 optimal weight: 9.9990 chunk 146 optimal weight: 6.9990 chunk 7 optimal weight: 4.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN A 487 HIS ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 561 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 = 0.3672 r_free = 0.3672 target = 0.085638 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.2877 r_free = 0.2877 target = 0.049420 restraints weight = 52110.919| |-----------------------------------------------------------------------------| r_work (start): 0.2757 rms_B_bonded: 4.82 r_work (final): 0.2757 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2757 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2757 r_free = 0.2757 target_work(ls_wunit_k1) = 0.046 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2757 r_free = 0.2757 target_work(ls_wunit_k1) = 0.046 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| r_final: 0.2757 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8203 moved from start: 0.2382 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 16576 Z= 0.185 Angle : 0.547 13.345 22488 Z= 0.278 Chirality : 0.043 0.160 2630 Planarity : 0.004 0.059 2895 Dihedral : 13.956 104.770 2623 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 9.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 5.06 % Allowed : 24.38 % Favored : 70.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.10 (0.19), residues: 2079 helix: 2.17 (0.20), residues: 689 sheet: -0.10 (0.25), residues: 476 loop : 0.19 (0.22), residues: 914 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 399 TYR 0.014 0.002 TYR A 68 PHE 0.013 0.001 PHE B 41 TRP 0.003 0.001 TRP B 233 HIS 0.004 0.001 HIS A 338 Details of bonding type rmsd covalent geometry : bond 0.00415 (16569) covalent geometry : angle 0.54684 (22488) hydrogen bonds : bond 0.04025 ( 739) hydrogen bonds : angle 4.25739 ( 2187) Misc. bond : bond 0.00225 ( 7) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 158 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 72 time to evaluate : 0.673 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 MET cc_start: 0.8747 (ttp) cc_final: 0.8351 (ptm) REVERT: A 164 ASN cc_start: 0.9246 (OUTLIER) cc_final: 0.8900 (m-40) REVERT: A 188 MET cc_start: 0.8546 (tmm) cc_final: 0.8287 (tmm) REVERT: A 360 ARG cc_start: 0.9063 (tmm-80) cc_final: 0.8824 (tmm-80) REVERT: A 392 MET cc_start: 0.8271 (tmm) cc_final: 0.7998 (tmm) REVERT: A 451 MET cc_start: 0.9117 (ttm) cc_final: 0.8778 (mtp) REVERT: B 369 MET cc_start: 0.8742 (mmm) cc_final: 0.8095 (mmm) REVERT: B 417 ASP cc_start: 0.8573 (OUTLIER) cc_final: 0.7758 (p0) REVERT: B 450 LEU cc_start: 0.9143 (OUTLIER) cc_final: 0.8881 (mm) REVERT: B 451 MET cc_start: 0.9316 (mmm) cc_final: 0.9035 (mmm) REVERT: B 491 MET cc_start: 0.7890 (OUTLIER) cc_final: 0.7171 (tmm) REVERT: B 507 MET cc_start: 0.7899 (ptp) cc_final: 0.7525 (ptp) REVERT: C 323 MET cc_start: 0.8269 (mtp) cc_final: 0.7839 (mtp) REVERT: C 348 THR cc_start: 0.9730 (OUTLIER) cc_final: 0.9413 (p) REVERT: C 358 THR cc_start: 0.8927 (OUTLIER) cc_final: 0.8595 (t) REVERT: C 369 MET cc_start: 0.8738 (mmm) cc_final: 0.8135 (mmm) REVERT: C 415 MET cc_start: 0.9560 (mmm) cc_final: 0.9303 (mmm) REVERT: C 430 GLU cc_start: 0.8912 (pt0) cc_final: 0.8555 (mt-10) REVERT: C 451 MET cc_start: 0.9305 (mmm) cc_final: 0.8829 (mmm) REVERT: C 466 MET cc_start: 0.8179 (mtp) cc_final: 0.7553 (mtt) REVERT: C 566 LYS cc_start: 0.9476 (OUTLIER) cc_final: 0.9075 (tptt) outliers start: 86 outliers final: 73 residues processed: 153 average time/residue: 0.1117 time to fit residues: 28.0281 Evaluate side-chains 152 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 72 time to evaluate : 0.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 HIS Chi-restraints excluded: chain A residue 23 MET Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 164 ASN Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 215 VAL Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 310 LEU Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 353 THR Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 374 ASP Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 486 ASP Chi-restraints excluded: chain A residue 509 ILE Chi-restraints excluded: chain A residue 533 ILE Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 639 VAL Chi-restraints excluded: chain A residue 663 THR Chi-restraints excluded: chain A residue 679 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 17 THR Chi-restraints excluded: chain B residue 23 MET Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 333 VAL Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain B residue 447 SER Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 486 ASP Chi-restraints excluded: chain B residue 491 MET Chi-restraints excluded: chain B residue 515 THR Chi-restraints excluded: chain B residue 533 ILE Chi-restraints excluded: chain B residue 566 LYS Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 586 THR Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 600 THR Chi-restraints excluded: chain B residue 633 VAL Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 216 ILE Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain C residue 319 ARG Chi-restraints excluded: chain C residue 348 THR Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 393 VAL Chi-restraints excluded: chain C residue 417 ASP Chi-restraints excluded: chain C residue 424 THR Chi-restraints excluded: chain C residue 429 SER Chi-restraints excluded: chain C residue 464 ILE Chi-restraints excluded: chain C residue 491 MET Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 509 ILE Chi-restraints excluded: chain C residue 512 GLU Chi-restraints excluded: chain C residue 515 THR Chi-restraints excluded: chain C residue 533 ILE Chi-restraints excluded: chain C residue 541 ILE Chi-restraints excluded: chain C residue 555 ILE Chi-restraints excluded: chain C residue 561 ASN Chi-restraints excluded: chain C residue 565 ILE Chi-restraints excluded: chain C residue 566 LYS Chi-restraints excluded: chain C residue 677 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 207 random chunks: chunk 177 optimal weight: 7.9990 chunk 64 optimal weight: 50.0000 chunk 77 optimal weight: 5.9990 chunk 116 optimal weight: 6.9990 chunk 98 optimal weight: 1.9990 chunk 63 optimal weight: 20.0000 chunk 53 optimal weight: 5.9990 chunk 205 optimal weight: 6.9990 chunk 46 optimal weight: 8.9990 chunk 106 optimal weight: 3.9990 chunk 19 optimal weight: 5.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 487 HIS B 435 ASN C 14 HIS ** C 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.083577 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.2835 r_free = 0.2835 target = 0.047552 restraints weight = 53191.884| |-----------------------------------------------------------------------------| r_work (start): 0.2698 rms_B_bonded: 4.65 r_work (final): 0.2698 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2712 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2712 r_free = 0.2712 target_work(ls_wunit_k1) = 0.044 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2712 r_free = 0.2712 target_work(ls_wunit_k1) = 0.044 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 32 | |-----------------------------------------------------------------------------| r_final: 0.2712 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8284 moved from start: 0.2454 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.076 16576 Z= 0.374 Angle : 0.682 10.185 22488 Z= 0.348 Chirality : 0.045 0.202 2630 Planarity : 0.004 0.066 2895 Dihedral : 13.924 102.974 2620 Min Nonbonded Distance : 2.185 Molprobity Statistics. All-atom Clashscore : 11.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.37 % Favored : 96.63 % Rotamer: Outliers : 5.77 % Allowed : 24.03 % Favored : 70.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.91 (0.19), residues: 2079 helix: 1.99 (0.20), residues: 683 sheet: -0.33 (0.25), residues: 480 loop : 0.20 (0.22), residues: 916 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 399 TYR 0.019 0.002 TYR B 380 PHE 0.012 0.002 PHE C 41 TRP 0.006 0.001 TRP B 233 HIS 0.006 0.001 HIS C 14 Details of bonding type rmsd covalent geometry : bond 0.00837 (16569) covalent geometry : angle 0.68211 (22488) hydrogen bonds : bond 0.04895 ( 739) hydrogen bonds : angle 4.62684 ( 2187) Misc. bond : bond 0.00123 ( 7) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 71 time to evaluate : 0.595 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 MET cc_start: 0.8933 (ttp) cc_final: 0.8312 (ptm) REVERT: A 323 MET cc_start: 0.8979 (ptp) cc_final: 0.8713 (pmm) REVERT: A 360 ARG cc_start: 0.9095 (tmm-80) cc_final: 0.8866 (tmm-80) REVERT: A 392 MET cc_start: 0.8293 (tmm) cc_final: 0.8047 (tmm) REVERT: A 506 GLN cc_start: 0.9183 (OUTLIER) cc_final: 0.8552 (tt0) REVERT: B 188 MET cc_start: 0.8613 (tmm) cc_final: 0.8348 (tmm) REVERT: B 369 MET cc_start: 0.8982 (mmm) cc_final: 0.8465 (mmm) REVERT: B 417 ASP cc_start: 0.8672 (OUTLIER) cc_final: 0.7898 (p0) REVERT: B 435 ASN cc_start: 0.8760 (OUTLIER) cc_final: 0.8448 (t0) REVERT: B 450 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8946 (mm) REVERT: B 451 MET cc_start: 0.9339 (mmm) cc_final: 0.9084 (mmm) REVERT: B 491 MET cc_start: 0.8042 (OUTLIER) cc_final: 0.7290 (tmm) REVERT: B 507 MET cc_start: 0.8105 (ptp) cc_final: 0.7761 (ptp) REVERT: C 313 GLU cc_start: 0.8559 (OUTLIER) cc_final: 0.8266 (tm-30) REVERT: C 323 MET cc_start: 0.8347 (mtp) cc_final: 0.7920 (mtp) REVERT: C 348 THR cc_start: 0.9740 (OUTLIER) cc_final: 0.9491 (p) REVERT: C 358 THR cc_start: 0.8984 (OUTLIER) cc_final: 0.8683 (t) REVERT: C 369 MET cc_start: 0.8880 (mmm) cc_final: 0.8059 (mmm) REVERT: C 415 MET cc_start: 0.9574 (mmm) cc_final: 0.9298 (mmm) REVERT: C 451 MET cc_start: 0.9347 (mmm) cc_final: 0.8849 (mmm) REVERT: C 466 MET cc_start: 0.8192 (mtp) cc_final: 0.7609 (mtt) REVERT: C 566 LYS cc_start: 0.9467 (OUTLIER) cc_final: 0.9073 (tptt) outliers start: 98 outliers final: 79 residues processed: 165 average time/residue: 0.1089 time to fit residues: 29.8020 Evaluate side-chains 158 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 70 time to evaluate : 0.685 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 HIS Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 215 VAL Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 353 THR Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 374 ASP Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 469 VAL Chi-restraints excluded: chain A residue 486 ASP Chi-restraints excluded: chain A residue 506 GLN Chi-restraints excluded: chain A residue 509 ILE Chi-restraints excluded: chain A residue 533 ILE Chi-restraints excluded: chain A residue 586 THR Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 639 VAL Chi-restraints excluded: chain A residue 649 VAL Chi-restraints excluded: chain A residue 663 THR Chi-restraints excluded: chain A residue 679 VAL Chi-restraints excluded: chain B residue 17 THR Chi-restraints excluded: chain B residue 23 MET Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 333 VAL Chi-restraints excluded: chain B residue 337 THR Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain B residue 435 ASN Chi-restraints excluded: chain B residue 447 SER Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 486 ASP Chi-restraints excluded: chain B residue 491 MET Chi-restraints excluded: chain B residue 515 THR Chi-restraints excluded: chain B residue 533 ILE Chi-restraints excluded: chain B residue 566 LYS Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 586 THR Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 600 THR Chi-restraints excluded: chain B residue 633 VAL Chi-restraints excluded: chain C residue 76 SER Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain C residue 319 ARG Chi-restraints excluded: chain C residue 348 THR Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 393 VAL Chi-restraints excluded: chain C residue 417 ASP Chi-restraints excluded: chain C residue 424 THR Chi-restraints excluded: chain C residue 429 SER Chi-restraints excluded: chain C residue 443 VAL Chi-restraints excluded: chain C residue 464 ILE Chi-restraints excluded: chain C residue 491 MET Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 509 ILE Chi-restraints excluded: chain C residue 515 THR Chi-restraints excluded: chain C residue 541 ILE Chi-restraints excluded: chain C residue 555 ILE Chi-restraints excluded: chain C residue 561 ASN Chi-restraints excluded: chain C residue 565 ILE Chi-restraints excluded: chain C residue 566 LYS Chi-restraints excluded: chain C residue 677 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 207 random chunks: chunk 107 optimal weight: 0.8980 chunk 6 optimal weight: 1.9990 chunk 109 optimal weight: 1.9990 chunk 31 optimal weight: 3.9990 chunk 103 optimal weight: 0.9980 chunk 38 optimal weight: 0.9990 chunk 145 optimal weight: 3.9990 chunk 48 optimal weight: 6.9990 chunk 189 optimal weight: 3.9990 chunk 28 optimal weight: 7.9990 chunk 83 optimal weight: 2.9990 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 487 HIS ** B 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3689 r_free = 0.3689 target = 0.085792 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.2894 r_free = 0.2894 target = 0.049444 restraints weight = 52154.156| |-----------------------------------------------------------------------------| r_work (start): 0.2772 rms_B_bonded: 4.85 r_work (final): 0.2772 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2773 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2773 r_free = 0.2773 target_work(ls_wunit_k1) = 0.046 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 32 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2773 r_free = 0.2773 target_work(ls_wunit_k1) = 0.046 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| r_final: 0.2773 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8233 moved from start: 0.2611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 16576 Z= 0.141 Angle : 0.541 9.962 22488 Z= 0.274 Chirality : 0.043 0.160 2630 Planarity : 0.004 0.064 2895 Dihedral : 13.801 99.573 2620 Min Nonbonded Distance : 2.309 Molprobity Statistics. All-atom Clashscore : 9.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 4.95 % Allowed : 24.56 % Favored : 70.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.17 (0.19), residues: 2079 helix: 2.22 (0.20), residues: 683 sheet: -0.09 (0.25), residues: 476 loop : 0.27 (0.22), residues: 920 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 409 TYR 0.014 0.002 TYR A 68 PHE 0.015 0.001 PHE B 41 TRP 0.003 0.001 TRP A 231 HIS 0.003 0.001 HIS A 338 Details of bonding type rmsd covalent geometry : bond 0.00309 (16569) covalent geometry : angle 0.54086 (22488) hydrogen bonds : bond 0.04087 ( 739) hydrogen bonds : angle 4.24769 ( 2187) Misc. bond : bond 0.00079 ( 7) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 72 time to evaluate : 0.638 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 MET cc_start: 0.8768 (ttp) cc_final: 0.8323 (ptm) REVERT: A 188 MET cc_start: 0.8648 (tmm) cc_final: 0.8392 (tmm) REVERT: A 323 MET cc_start: 0.8985 (ptp) cc_final: 0.8781 (pmm) REVERT: A 360 ARG cc_start: 0.9109 (tmm-80) cc_final: 0.8736 (ttp80) REVERT: A 392 MET cc_start: 0.8328 (tmm) cc_final: 0.8035 (tmm) REVERT: A 451 MET cc_start: 0.9146 (ttm) cc_final: 0.8797 (mtp) REVERT: B 1 MET cc_start: 0.8045 (ppp) cc_final: 0.7792 (ppp) REVERT: B 188 MET cc_start: 0.8618 (tmm) cc_final: 0.8350 (tmm) REVERT: B 369 MET cc_start: 0.8711 (mmm) cc_final: 0.8112 (mmm) REVERT: B 417 ASP cc_start: 0.8643 (OUTLIER) cc_final: 0.7851 (p0) REVERT: B 450 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8940 (mm) REVERT: B 451 MET cc_start: 0.9332 (mmm) cc_final: 0.9121 (mmm) REVERT: B 491 MET cc_start: 0.8069 (OUTLIER) cc_final: 0.7352 (tmm) REVERT: B 507 MET cc_start: 0.8042 (ptp) cc_final: 0.7715 (ptp) REVERT: C 323 MET cc_start: 0.8221 (mtp) cc_final: 0.7771 (mtp) REVERT: C 348 THR cc_start: 0.9726 (OUTLIER) cc_final: 0.9431 (p) REVERT: C 358 THR cc_start: 0.8928 (OUTLIER) cc_final: 0.8568 (t) REVERT: C 369 MET cc_start: 0.8741 (mmm) cc_final: 0.8018 (mmm) REVERT: C 415 MET cc_start: 0.9588 (mmm) cc_final: 0.9305 (mmm) REVERT: C 430 GLU cc_start: 0.8987 (pt0) cc_final: 0.8390 (mt-10) REVERT: C 451 MET cc_start: 0.9322 (mmm) cc_final: 0.8809 (mmm) REVERT: C 466 MET cc_start: 0.8130 (mtp) cc_final: 0.7530 (mtt) REVERT: C 566 LYS cc_start: 0.9515 (OUTLIER) cc_final: 0.9159 (tptt) outliers start: 84 outliers final: 68 residues processed: 153 average time/residue: 0.1114 time to fit residues: 28.1243 Evaluate side-chains 146 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 72 time to evaluate : 0.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 HIS Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 215 VAL Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 374 ASP Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 428 VAL Chi-restraints excluded: chain A residue 486 ASP Chi-restraints excluded: chain A residue 509 ILE Chi-restraints excluded: chain A residue 533 ILE Chi-restraints excluded: chain A residue 586 THR Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 639 VAL Chi-restraints excluded: chain A residue 649 VAL Chi-restraints excluded: chain A residue 679 VAL Chi-restraints excluded: chain B residue 17 THR Chi-restraints excluded: chain B residue 23 MET Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 337 THR Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain B residue 447 SER Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 486 ASP Chi-restraints excluded: chain B residue 491 MET Chi-restraints excluded: chain B residue 515 THR Chi-restraints excluded: chain B residue 533 ILE Chi-restraints excluded: chain B residue 566 LYS Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 586 THR Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 600 THR Chi-restraints excluded: chain B residue 633 VAL Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 216 ILE Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain C residue 319 ARG Chi-restraints excluded: chain C residue 348 THR Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 393 VAL Chi-restraints excluded: chain C residue 417 ASP Chi-restraints excluded: chain C residue 424 THR Chi-restraints excluded: chain C residue 429 SER Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 509 ILE Chi-restraints excluded: chain C residue 512 GLU Chi-restraints excluded: chain C residue 515 THR Chi-restraints excluded: chain C residue 533 ILE Chi-restraints excluded: chain C residue 541 ILE Chi-restraints excluded: chain C residue 555 ILE Chi-restraints excluded: chain C residue 565 ILE Chi-restraints excluded: chain C residue 566 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 207 random chunks: chunk 131 optimal weight: 20.0000 chunk 146 optimal weight: 3.9990 chunk 46 optimal weight: 0.9980 chunk 205 optimal weight: 8.9990 chunk 118 optimal weight: 0.3980 chunk 106 optimal weight: 2.9990 chunk 70 optimal weight: 2.9990 chunk 29 optimal weight: 0.7980 chunk 93 optimal weight: 9.9990 chunk 4 optimal weight: 0.7980 chunk 111 optimal weight: 0.7980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 487 HIS ** B 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3691 r_free = 0.3691 target = 0.086560 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.2904 r_free = 0.2904 target = 0.050206 restraints weight = 51843.189| |-----------------------------------------------------------------------------| r_work (start): 0.2785 rms_B_bonded: 4.89 r_work (final): 0.2785 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2785 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2785 r_free = 0.2785 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2785 r_free = 0.2785 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| r_final: 0.2785 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8142 moved from start: 0.2789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 16576 Z= 0.111 Angle : 0.527 10.087 22488 Z= 0.265 Chirality : 0.043 0.183 2630 Planarity : 0.004 0.063 2895 Dihedral : 13.583 97.053 2616 Min Nonbonded Distance : 2.340 Molprobity Statistics. All-atom Clashscore : 9.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.21 % Favored : 97.79 % Rotamer: Outliers : 4.06 % Allowed : 25.50 % Favored : 70.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.29 (0.20), residues: 2079 helix: 2.30 (0.20), residues: 685 sheet: 0.04 (0.25), residues: 475 loop : 0.31 (0.22), residues: 919 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG C 253 TYR 0.012 0.001 TYR A 68 PHE 0.013 0.001 PHE B 41 TRP 0.002 0.000 TRP A 233 HIS 0.003 0.001 HIS A 379 Details of bonding type rmsd covalent geometry : bond 0.00241 (16569) covalent geometry : angle 0.52710 (22488) hydrogen bonds : bond 0.03656 ( 739) hydrogen bonds : angle 4.08251 ( 2187) Misc. bond : bond 0.00071 ( 7) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4158 Ramachandran restraints generated. 2079 Oldfield, 0 Emsley, 2079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 74 time to evaluate : 0.642 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 MET cc_start: 0.8700 (ttp) cc_final: 0.8384 (ptm) REVERT: A 188 MET cc_start: 0.8637 (tmm) cc_final: 0.8372 (tmm) REVERT: A 323 MET cc_start: 0.9029 (ptp) cc_final: 0.8646 (pmm) REVERT: A 360 ARG cc_start: 0.9131 (tmm-80) cc_final: 0.8738 (ttp80) REVERT: A 392 MET cc_start: 0.8275 (tmm) cc_final: 0.7983 (tmm) REVERT: B 1 MET cc_start: 0.8110 (ppp) cc_final: 0.7849 (ppp) REVERT: B 188 MET cc_start: 0.8559 (tmm) cc_final: 0.8283 (tmm) REVERT: B 369 MET cc_start: 0.8559 (mmm) cc_final: 0.8150 (mmm) REVERT: B 417 ASP cc_start: 0.8499 (OUTLIER) cc_final: 0.7731 (p0) REVERT: B 450 LEU cc_start: 0.9113 (OUTLIER) cc_final: 0.8910 (mm) REVERT: B 507 MET cc_start: 0.7872 (ptp) cc_final: 0.7577 (ptp) REVERT: C 32 MET cc_start: 0.9088 (ttm) cc_final: 0.8621 (tpp) REVERT: C 313 GLU cc_start: 0.8582 (OUTLIER) cc_final: 0.8236 (tm-30) REVERT: C 319 ARG cc_start: 0.8715 (OUTLIER) cc_final: 0.8094 (mtm-85) REVERT: C 323 MET cc_start: 0.8180 (mtp) cc_final: 0.7853 (mtp) REVERT: C 348 THR cc_start: 0.9721 (OUTLIER) cc_final: 0.9370 (p) REVERT: C 358 THR cc_start: 0.8949 (OUTLIER) cc_final: 0.8571 (t) REVERT: C 369 MET cc_start: 0.8676 (mmm) cc_final: 0.8043 (mmm) REVERT: C 430 GLU cc_start: 0.9010 (pt0) cc_final: 0.8441 (mt-10) REVERT: C 451 MET cc_start: 0.9285 (mmm) cc_final: 0.8757 (mmm) REVERT: C 466 MET cc_start: 0.8147 (mtp) cc_final: 0.7545 (mtt) REVERT: C 566 LYS cc_start: 0.9527 (OUTLIER) cc_final: 0.9171 (tptt) outliers start: 69 outliers final: 53 residues processed: 140 average time/residue: 0.1131 time to fit residues: 25.9678 Evaluate side-chains 132 residues out of total 1698 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 72 time to evaluate : 0.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 HIS Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 175 LEU Chi-restraints excluded: chain A residue 215 VAL Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain A residue 329 VAL Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 374 ASP Chi-restraints excluded: chain A residue 424 THR Chi-restraints excluded: chain A residue 486 ASP Chi-restraints excluded: chain A residue 533 ILE Chi-restraints excluded: chain A residue 586 THR Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 624 VAL Chi-restraints excluded: chain A residue 639 VAL Chi-restraints excluded: chain A residue 649 VAL Chi-restraints excluded: chain A residue 679 VAL Chi-restraints excluded: chain B residue 23 MET Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 486 ASP Chi-restraints excluded: chain B residue 533 ILE Chi-restraints excluded: chain B residue 566 LYS Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 586 THR Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 633 VAL Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 313 GLU Chi-restraints excluded: chain C residue 319 ARG Chi-restraints excluded: chain C residue 348 THR Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 393 VAL Chi-restraints excluded: chain C residue 417 ASP Chi-restraints excluded: chain C residue 424 THR Chi-restraints excluded: chain C residue 429 SER Chi-restraints excluded: chain C residue 491 MET Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 509 ILE Chi-restraints excluded: chain C residue 512 GLU Chi-restraints excluded: chain C residue 515 THR Chi-restraints excluded: chain C residue 541 ILE Chi-restraints excluded: chain C residue 565 ILE Chi-restraints excluded: chain C residue 566 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 207 random chunks: chunk 12 optimal weight: 0.6980 chunk 148 optimal weight: 0.8980 chunk 37 optimal weight: 3.9990 chunk 44 optimal weight: 3.9990 chunk 20 optimal weight: 3.9990 chunk 145 optimal weight: 1.9990 chunk 115 optimal weight: 9.9990 chunk 69 optimal weight: 3.9990 chunk 51 optimal weight: 2.9990 chunk 47 optimal weight: 3.9990 chunk 157 optimal weight: 7.9990 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 47 GLN A 164 ASN A 487 HIS ** B 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.085568 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.2895 r_free = 0.2895 target = 0.049441 restraints weight = 51888.716| |-----------------------------------------------------------------------------| r_work (start): 0.2773 rms_B_bonded: 4.87 r_work (final): 0.2773 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2773 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2773 r_free = 0.2773 target_work(ls_wunit_k1) = 0.046 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2773 r_free = 0.2773 target_work(ls_wunit_k1) = 0.046 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 33 | |-----------------------------------------------------------------------------| r_final: 0.2773 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8243 moved from start: 0.2816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 16576 Z= 0.182 Angle : 0.549 9.791 22488 Z= 0.277 Chirality : 0.043 0.156 2630 Planarity : 0.004 0.064 2895 Dihedral : 13.509 96.217 2613 Min Nonbonded Distance : 2.276 Molprobity Statistics. All-atom Clashscore : 9.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 3.89 % Allowed : 25.44 % Favored : 70.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.32 (0.20), residues: 2079 helix: 2.30 (0.20), residues: 685 sheet: 0.12 (0.25), residues: 474 loop : 0.31 (0.22), residues: 920 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG C 66 TYR 0.012 0.001 TYR B 380 PHE 0.013 0.001 PHE B 41 TRP 0.003 0.001 TRP A 231 HIS 0.003 0.001 HIS A 338 Details of bonding type rmsd covalent geometry : bond 0.00411 (16569) covalent geometry : angle 0.54917 (22488) hydrogen bonds : bond 0.03870 ( 739) hydrogen bonds : angle 4.12065 ( 2187) Misc. bond : bond 0.00069 ( 7) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3843.02 seconds wall clock time: 66 minutes 50.35 seconds (4010.35 seconds total)