Starting phenix.real_space_refine on Fri Mar 6 17:59:50 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7t8b_25743/03_2026/7t8b_25743.cif Found real_map, /net/cci-nas-00/data/ceres_data/7t8b_25743/03_2026/7t8b_25743.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7t8b_25743/03_2026/7t8b_25743.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7t8b_25743/03_2026/7t8b_25743.map" model { file = "/net/cci-nas-00/data/ceres_data/7t8b_25743/03_2026/7t8b_25743.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7t8b_25743/03_2026/7t8b_25743.cif" } resolution = 3.8 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= 0.001 sd= 0.025 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: 4 Type Number sf(0) Gaussians S 120 5.16 5 C 21069 2.51 5 N 5801 2.21 5 O 6035 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 13 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 33025 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 4143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 519, 4143 Classifications: {'peptide': 519} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 492} Unresolved chain links: 1 Chain breaks: 5 Unresolved chain link angles: 3 Unresolved chain link dihedrals: 4 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "B" Number of atoms: 4126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 516, 4126 Classifications: {'peptide': 516} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 489} Chain breaks: 7 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "C" Number of atoms: 4126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 516, 4126 Classifications: {'peptide': 516} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 489} Chain breaks: 7 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "D" Number of atoms: 4126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 516, 4126 Classifications: {'peptide': 516} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 489} Chain breaks: 7 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "E" Number of atoms: 4126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 516, 4126 Classifications: {'peptide': 516} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 489} Chain breaks: 7 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "F" Number of atoms: 4126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 516, 4126 Classifications: {'peptide': 516} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 489} Chain breaks: 7 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "G" Number of atoms: 4126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 516, 4126 Classifications: {'peptide': 516} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 489} Chain breaks: 7 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "H" Number of atoms: 4126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 516, 4126 Classifications: {'peptide': 516} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 489} Chain breaks: 7 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Time building chain proxies: 7.36, per 1000 atoms: 0.22 Number of scatterers: 33025 At special positions: 0 Unit cell: (199.962, 199.962, 83.582, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 120 16.00 O 6035 8.00 N 5801 7.00 C 21069 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=0, symmetry=0 Time building additional restraints: 2.46 Conformation dependent library (CDL) restraints added in 1.7 seconds 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7716 Finding SS restraints... Secondary structure from input PDB file: 191 helices and 32 sheets defined 44.1% alpha, 16.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.65 Creating SS restraints... Processing helix chain 'A' and resid 56 through 67 Processing helix chain 'A' and resid 121 through 129 Processing helix chain 'A' and resid 154 through 160 Processing helix chain 'A' and resid 165 through 167 No H-bonds generated for 'chain 'A' and resid 165 through 167' Processing helix chain 'A' and resid 170 through 180 Processing helix chain 'A' and resid 186 through 194 removed outlier: 3.722A pdb=" N LEU A 190 " --> pdb=" O THR A 186 " (cutoff:3.500A) Processing helix chain 'A' and resid 240 through 244 Processing helix chain 'A' and resid 266 through 276 removed outlier: 3.519A pdb=" N LEU A 270 " --> pdb=" O GLU A 266 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ALA A 271 " --> pdb=" O LEU A 267 " (cutoff:3.500A) Processing helix chain 'A' and resid 291 through 299 Proline residue: A 296 - end of helix Processing helix chain 'A' and resid 311 through 323 Processing helix chain 'A' and resid 324 through 328 Proline residue: A 327 - end of helix No H-bonds generated for 'chain 'A' and resid 324 through 328' Processing helix chain 'A' and resid 341 through 349 Processing helix chain 'A' and resid 352 through 358 Processing helix chain 'A' and resid 373 through 383 Processing helix chain 'A' and resid 384 through 388 Processing helix chain 'A' and resid 395 through 403 removed outlier: 3.681A pdb=" N ILE A 401 " --> pdb=" O ASP A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 420 through 434 removed outlier: 3.502A pdb=" N GLU A 427 " --> pdb=" O THR A 423 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU A 432 " --> pdb=" O TYR A 428 " (cutoff:3.500A) Processing helix chain 'A' and resid 447 through 461 removed outlier: 3.639A pdb=" N LEU A 451 " --> pdb=" O SER A 447 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ARG A 453 " --> pdb=" O VAL A 449 " (cutoff:3.500A) Processing helix chain 'A' and resid 465 through 470 removed outlier: 3.600A pdb=" N LEU A 468 " --> pdb=" O GLU A 465 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ASP A 469 " --> pdb=" O ASP A 466 " (cutoff:3.500A) Processing helix chain 'A' and resid 471 through 479 removed outlier: 3.559A pdb=" N ASP A 476 " --> pdb=" O ASP A 472 " (cutoff:3.500A) Processing helix chain 'A' and resid 493 through 509 Processing helix chain 'A' and resid 518 through 523 removed outlier: 3.546A pdb=" N MET A 522 " --> pdb=" O LEU A 518 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLY A 523 " --> pdb=" O GLN A 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 518 through 523' Processing helix chain 'A' and resid 530 through 549 Processing helix chain 'A' and resid 576 through 583 removed outlier: 3.733A pdb=" N SER A 580 " --> pdb=" O SER A 576 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N GLN A 581 " --> pdb=" O ALA A 577 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLU A 582 " --> pdb=" O LYS A 578 " (cutoff:3.500A) Processing helix chain 'B' and resid 57 through 68 removed outlier: 3.511A pdb=" N ARG B 61 " --> pdb=" O ALA B 57 " (cutoff:3.500A) Processing helix chain 'B' and resid 121 through 129 Processing helix chain 'B' and resid 154 through 160 Processing helix chain 'B' and resid 165 through 167 No H-bonds generated for 'chain 'B' and resid 165 through 167' Processing helix chain 'B' and resid 170 through 181 Processing helix chain 'B' and resid 186 through 194 removed outlier: 3.687A pdb=" N LEU B 190 " --> pdb=" O THR B 186 " (cutoff:3.500A) Processing helix chain 'B' and resid 240 through 244 Processing helix chain 'B' and resid 266 through 276 Processing helix chain 'B' and resid 291 through 299 Proline residue: B 296 - end of helix Processing helix chain 'B' and resid 311 through 323 Processing helix chain 'B' and resid 324 through 328 Proline residue: B 327 - end of helix No H-bonds generated for 'chain 'B' and resid 324 through 328' Processing helix chain 'B' and resid 341 through 349 Processing helix chain 'B' and resid 351 through 356 removed outlier: 3.976A pdb=" N ILE B 355 " --> pdb=" O ASN B 351 " (cutoff:3.500A) Processing helix chain 'B' and resid 357 through 359 No H-bonds generated for 'chain 'B' and resid 357 through 359' Processing helix chain 'B' and resid 369 through 372 removed outlier: 3.787A pdb=" N GLN B 372 " --> pdb=" O SER B 369 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 369 through 372' Processing helix chain 'B' and resid 373 through 383 Processing helix chain 'B' and resid 384 through 388 removed outlier: 3.618A pdb=" N ALA B 388 " --> pdb=" O GLU B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 403 removed outlier: 3.711A pdb=" N ILE B 401 " --> pdb=" O ASP B 397 " (cutoff:3.500A) Processing helix chain 'B' and resid 420 through 434 removed outlier: 3.570A pdb=" N LEU B 432 " --> pdb=" O TYR B 428 " (cutoff:3.500A) Processing helix chain 'B' and resid 447 through 461 removed outlier: 3.565A pdb=" N LEU B 451 " --> pdb=" O SER B 447 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ARG B 453 " --> pdb=" O VAL B 449 " (cutoff:3.500A) Processing helix chain 'B' and resid 471 through 479 Processing helix chain 'B' and resid 493 through 509 Processing helix chain 'B' and resid 518 through 523 removed outlier: 3.651A pdb=" N MET B 522 " --> pdb=" O LEU B 518 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLY B 523 " --> pdb=" O GLN B 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 518 through 523' Processing helix chain 'B' and resid 530 through 550 Processing helix chain 'B' and resid 576 through 583 removed outlier: 3.638A pdb=" N SER B 580 " --> pdb=" O SER B 576 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLN B 581 " --> pdb=" O ALA B 577 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLU B 582 " --> pdb=" O LYS B 578 " (cutoff:3.500A) Processing helix chain 'C' and resid 57 through 67 removed outlier: 3.516A pdb=" N ARG C 61 " --> pdb=" O ALA C 57 " (cutoff:3.500A) Processing helix chain 'C' and resid 121 through 129 Processing helix chain 'C' and resid 154 through 160 Processing helix chain 'C' and resid 165 through 167 No H-bonds generated for 'chain 'C' and resid 165 through 167' Processing helix chain 'C' and resid 170 through 181 Processing helix chain 'C' and resid 186 through 194 removed outlier: 3.677A pdb=" N LEU C 190 " --> pdb=" O THR C 186 " (cutoff:3.500A) Processing helix chain 'C' and resid 240 through 244 Processing helix chain 'C' and resid 266 through 276 removed outlier: 3.515A pdb=" N LEU C 270 " --> pdb=" O GLU C 266 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA C 271 " --> pdb=" O LEU C 267 " (cutoff:3.500A) Processing helix chain 'C' and resid 291 through 299 Proline residue: C 296 - end of helix Processing helix chain 'C' and resid 311 through 323 Processing helix chain 'C' and resid 324 through 328 Proline residue: C 327 - end of helix No H-bonds generated for 'chain 'C' and resid 324 through 328' Processing helix chain 'C' and resid 341 through 349 Processing helix chain 'C' and resid 351 through 358 removed outlier: 3.863A pdb=" N ILE C 355 " --> pdb=" O ASN C 351 " (cutoff:3.500A) Processing helix chain 'C' and resid 370 through 372 No H-bonds generated for 'chain 'C' and resid 370 through 372' Processing helix chain 'C' and resid 373 through 383 Processing helix chain 'C' and resid 395 through 403 removed outlier: 3.683A pdb=" N ILE C 401 " --> pdb=" O ASP C 397 " (cutoff:3.500A) Processing helix chain 'C' and resid 420 through 434 removed outlier: 3.599A pdb=" N LEU C 432 " --> pdb=" O TYR C 428 " (cutoff:3.500A) Processing helix chain 'C' and resid 447 through 461 removed outlier: 3.665A pdb=" N LEU C 451 " --> pdb=" O SER C 447 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ARG C 453 " --> pdb=" O VAL C 449 " (cutoff:3.500A) Processing helix chain 'C' and resid 467 through 469 No H-bonds generated for 'chain 'C' and resid 467 through 469' Processing helix chain 'C' and resid 470 through 479 removed outlier: 4.377A pdb=" N TRP C 474 " --> pdb=" O LYS C 470 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP C 476 " --> pdb=" O ASP C 472 " (cutoff:3.500A) Processing helix chain 'C' and resid 493 through 509 Processing helix chain 'C' and resid 518 through 523 removed outlier: 3.627A pdb=" N MET C 522 " --> pdb=" O LEU C 518 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY C 523 " --> pdb=" O GLN C 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 518 through 523' Processing helix chain 'C' and resid 530 through 549 Processing helix chain 'C' and resid 576 through 583 removed outlier: 3.698A pdb=" N SER C 580 " --> pdb=" O SER C 576 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLN C 581 " --> pdb=" O ALA C 577 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU C 582 " --> pdb=" O LYS C 578 " (cutoff:3.500A) Processing helix chain 'D' and resid 57 through 68 removed outlier: 3.501A pdb=" N ARG D 61 " --> pdb=" O ALA D 57 " (cutoff:3.500A) Processing helix chain 'D' and resid 121 through 129 Processing helix chain 'D' and resid 154 through 160 Processing helix chain 'D' and resid 165 through 167 No H-bonds generated for 'chain 'D' and resid 165 through 167' Processing helix chain 'D' and resid 170 through 180 Processing helix chain 'D' and resid 186 through 194 removed outlier: 3.634A pdb=" N LEU D 190 " --> pdb=" O THR D 186 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 276 Processing helix chain 'D' and resid 291 through 299 Proline residue: D 296 - end of helix Processing helix chain 'D' and resid 311 through 323 Processing helix chain 'D' and resid 324 through 328 Proline residue: D 327 - end of helix No H-bonds generated for 'chain 'D' and resid 324 through 328' Processing helix chain 'D' and resid 341 through 349 Processing helix chain 'D' and resid 351 through 356 removed outlier: 3.952A pdb=" N ILE D 355 " --> pdb=" O ASN D 351 " (cutoff:3.500A) Processing helix chain 'D' and resid 369 through 372 removed outlier: 3.826A pdb=" N GLN D 372 " --> pdb=" O SER D 369 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 369 through 372' Processing helix chain 'D' and resid 373 through 383 Processing helix chain 'D' and resid 384 through 388 removed outlier: 3.587A pdb=" N ALA D 388 " --> pdb=" O GLU D 385 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 403 removed outlier: 3.716A pdb=" N ILE D 401 " --> pdb=" O ASP D 397 " (cutoff:3.500A) Processing helix chain 'D' and resid 420 through 434 removed outlier: 3.546A pdb=" N LEU D 432 " --> pdb=" O TYR D 428 " (cutoff:3.500A) Processing helix chain 'D' and resid 447 through 461 removed outlier: 3.531A pdb=" N LEU D 451 " --> pdb=" O SER D 447 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG D 453 " --> pdb=" O VAL D 449 " (cutoff:3.500A) Processing helix chain 'D' and resid 471 through 479 Processing helix chain 'D' and resid 493 through 509 Processing helix chain 'D' and resid 518 through 523 removed outlier: 3.594A pdb=" N MET D 522 " --> pdb=" O LEU D 518 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLY D 523 " --> pdb=" O GLN D 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 518 through 523' Processing helix chain 'D' and resid 530 through 550 Processing helix chain 'D' and resid 576 through 583 removed outlier: 3.594A pdb=" N SER D 580 " --> pdb=" O SER D 576 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLN D 581 " --> pdb=" O ALA D 577 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU D 582 " --> pdb=" O LYS D 578 " (cutoff:3.500A) Processing helix chain 'E' and resid 57 through 67 removed outlier: 3.534A pdb=" N ARG E 61 " --> pdb=" O ALA E 57 " (cutoff:3.500A) Processing helix chain 'E' and resid 121 through 129 Processing helix chain 'E' and resid 154 through 160 Processing helix chain 'E' and resid 165 through 167 No H-bonds generated for 'chain 'E' and resid 165 through 167' Processing helix chain 'E' and resid 170 through 181 Processing helix chain 'E' and resid 186 through 194 removed outlier: 3.730A pdb=" N LEU E 190 " --> pdb=" O THR E 186 " (cutoff:3.500A) Processing helix chain 'E' and resid 240 through 244 Processing helix chain 'E' and resid 266 through 276 removed outlier: 3.518A pdb=" N LEU E 270 " --> pdb=" O GLU E 266 " (cutoff:3.500A) Processing helix chain 'E' and resid 291 through 299 Proline residue: E 296 - end of helix Processing helix chain 'E' and resid 311 through 323 Processing helix chain 'E' and resid 324 through 328 Proline residue: E 327 - end of helix No H-bonds generated for 'chain 'E' and resid 324 through 328' Processing helix chain 'E' and resid 341 through 349 Processing helix chain 'E' and resid 351 through 358 removed outlier: 3.636A pdb=" N ILE E 355 " --> pdb=" O ASN E 351 " (cutoff:3.500A) Processing helix chain 'E' and resid 370 through 372 No H-bonds generated for 'chain 'E' and resid 370 through 372' Processing helix chain 'E' and resid 373 through 383 Processing helix chain 'E' and resid 395 through 403 removed outlier: 3.678A pdb=" N ILE E 401 " --> pdb=" O ASP E 397 " (cutoff:3.500A) Processing helix chain 'E' and resid 420 through 434 removed outlier: 3.567A pdb=" N LEU E 432 " --> pdb=" O TYR E 428 " (cutoff:3.500A) Processing helix chain 'E' and resid 447 through 461 removed outlier: 3.587A pdb=" N LEU E 451 " --> pdb=" O SER E 447 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG E 453 " --> pdb=" O VAL E 449 " (cutoff:3.500A) Processing helix chain 'E' and resid 468 through 470 No H-bonds generated for 'chain 'E' and resid 468 through 470' Processing helix chain 'E' and resid 471 through 479 Processing helix chain 'E' and resid 493 through 509 Processing helix chain 'E' and resid 518 through 523 removed outlier: 3.610A pdb=" N MET E 522 " --> pdb=" O LEU E 518 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLY E 523 " --> pdb=" O GLN E 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 518 through 523' Processing helix chain 'E' and resid 530 through 549 Processing helix chain 'E' and resid 576 through 583 removed outlier: 3.780A pdb=" N SER E 580 " --> pdb=" O SER E 576 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N GLN E 581 " --> pdb=" O ALA E 577 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLU E 582 " --> pdb=" O LYS E 578 " (cutoff:3.500A) Processing helix chain 'F' and resid 57 through 67 removed outlier: 3.541A pdb=" N ARG F 61 " --> pdb=" O ALA F 57 " (cutoff:3.500A) Processing helix chain 'F' and resid 121 through 129 Processing helix chain 'F' and resid 154 through 160 Processing helix chain 'F' and resid 165 through 167 No H-bonds generated for 'chain 'F' and resid 165 through 167' Processing helix chain 'F' and resid 170 through 181 Processing helix chain 'F' and resid 186 through 194 removed outlier: 3.697A pdb=" N LEU F 190 " --> pdb=" O THR F 186 " (cutoff:3.500A) Processing helix chain 'F' and resid 266 through 276 Processing helix chain 'F' and resid 291 through 299 Proline residue: F 296 - end of helix Processing helix chain 'F' and resid 311 through 323 Processing helix chain 'F' and resid 324 through 328 Proline residue: F 327 - end of helix No H-bonds generated for 'chain 'F' and resid 324 through 328' Processing helix chain 'F' and resid 341 through 349 Processing helix chain 'F' and resid 369 through 372 removed outlier: 3.798A pdb=" N GLN F 372 " --> pdb=" O SER F 369 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 369 through 372' Processing helix chain 'F' and resid 373 through 383 Processing helix chain 'F' and resid 384 through 388 removed outlier: 3.624A pdb=" N ALA F 388 " --> pdb=" O GLU F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 395 through 403 removed outlier: 3.772A pdb=" N ILE F 401 " --> pdb=" O ASP F 397 " (cutoff:3.500A) Processing helix chain 'F' and resid 420 through 434 removed outlier: 3.555A pdb=" N LEU F 432 " --> pdb=" O TYR F 428 " (cutoff:3.500A) Processing helix chain 'F' and resid 447 through 461 removed outlier: 3.600A pdb=" N LEU F 451 " --> pdb=" O SER F 447 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG F 453 " --> pdb=" O VAL F 449 " (cutoff:3.500A) Processing helix chain 'F' and resid 471 through 479 Processing helix chain 'F' and resid 493 through 509 Processing helix chain 'F' and resid 518 through 523 removed outlier: 3.651A pdb=" N MET F 522 " --> pdb=" O LEU F 518 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLY F 523 " --> pdb=" O GLN F 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 518 through 523' Processing helix chain 'F' and resid 530 through 549 Processing helix chain 'F' and resid 576 through 583 removed outlier: 3.655A pdb=" N SER F 580 " --> pdb=" O SER F 576 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLN F 581 " --> pdb=" O ALA F 577 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU F 582 " --> pdb=" O LYS F 578 " (cutoff:3.500A) Processing helix chain 'G' and resid 57 through 67 removed outlier: 3.540A pdb=" N ARG G 61 " --> pdb=" O ALA G 57 " (cutoff:3.500A) Processing helix chain 'G' and resid 121 through 129 Processing helix chain 'G' and resid 154 through 160 Processing helix chain 'G' and resid 165 through 167 No H-bonds generated for 'chain 'G' and resid 165 through 167' Processing helix chain 'G' and resid 170 through 181 Processing helix chain 'G' and resid 186 through 194 removed outlier: 3.707A pdb=" N LEU G 190 " --> pdb=" O THR G 186 " (cutoff:3.500A) Processing helix chain 'G' and resid 240 through 244 Processing helix chain 'G' and resid 266 through 276 removed outlier: 3.506A pdb=" N ALA G 271 " --> pdb=" O LEU G 267 " (cutoff:3.500A) Processing helix chain 'G' and resid 291 through 299 Proline residue: G 296 - end of helix Processing helix chain 'G' and resid 311 through 323 Processing helix chain 'G' and resid 324 through 328 Proline residue: G 327 - end of helix No H-bonds generated for 'chain 'G' and resid 324 through 328' Processing helix chain 'G' and resid 341 through 349 Processing helix chain 'G' and resid 351 through 358 removed outlier: 4.032A pdb=" N ILE G 355 " --> pdb=" O ASN G 351 " (cutoff:3.500A) Processing helix chain 'G' and resid 370 through 372 No H-bonds generated for 'chain 'G' and resid 370 through 372' Processing helix chain 'G' and resid 373 through 383 Processing helix chain 'G' and resid 384 through 388 removed outlier: 3.517A pdb=" N ALA G 388 " --> pdb=" O GLU G 385 " (cutoff:3.500A) Processing helix chain 'G' and resid 395 through 403 removed outlier: 3.758A pdb=" N ILE G 401 " --> pdb=" O ASP G 397 " (cutoff:3.500A) Processing helix chain 'G' and resid 420 through 434 removed outlier: 3.557A pdb=" N LEU G 432 " --> pdb=" O TYR G 428 " (cutoff:3.500A) Processing helix chain 'G' and resid 447 through 461 removed outlier: 3.616A pdb=" N LEU G 451 " --> pdb=" O SER G 447 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG G 453 " --> pdb=" O VAL G 449 " (cutoff:3.500A) Processing helix chain 'G' and resid 467 through 470 Processing helix chain 'G' and resid 471 through 479 Processing helix chain 'G' and resid 493 through 509 Processing helix chain 'G' and resid 518 through 523 removed outlier: 3.593A pdb=" N MET G 522 " --> pdb=" O LEU G 518 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLY G 523 " --> pdb=" O GLN G 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 518 through 523' Processing helix chain 'G' and resid 530 through 549 Processing helix chain 'G' and resid 576 through 583 removed outlier: 3.777A pdb=" N SER G 580 " --> pdb=" O SER G 576 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLN G 581 " --> pdb=" O ALA G 577 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLU G 582 " --> pdb=" O LYS G 578 " (cutoff:3.500A) Processing helix chain 'H' and resid 57 through 67 removed outlier: 3.515A pdb=" N ARG H 61 " --> pdb=" O ALA H 57 " (cutoff:3.500A) Processing helix chain 'H' and resid 121 through 129 Processing helix chain 'H' and resid 154 through 160 Processing helix chain 'H' and resid 165 through 167 No H-bonds generated for 'chain 'H' and resid 165 through 167' Processing helix chain 'H' and resid 170 through 181 Processing helix chain 'H' and resid 186 through 194 removed outlier: 3.694A pdb=" N LEU H 190 " --> pdb=" O THR H 186 " (cutoff:3.500A) Processing helix chain 'H' and resid 240 through 244 Processing helix chain 'H' and resid 266 through 276 removed outlier: 3.531A pdb=" N ALA H 271 " --> pdb=" O LEU H 267 " (cutoff:3.500A) Processing helix chain 'H' and resid 291 through 299 Proline residue: H 296 - end of helix Processing helix chain 'H' and resid 311 through 323 Processing helix chain 'H' and resid 324 through 328 Proline residue: H 327 - end of helix No H-bonds generated for 'chain 'H' and resid 324 through 328' Processing helix chain 'H' and resid 341 through 349 Processing helix chain 'H' and resid 351 through 356 removed outlier: 4.017A pdb=" N ILE H 355 " --> pdb=" O ASN H 351 " (cutoff:3.500A) Processing helix chain 'H' and resid 369 through 372 removed outlier: 3.801A pdb=" N GLN H 372 " --> pdb=" O SER H 369 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 369 through 372' Processing helix chain 'H' and resid 373 through 383 Processing helix chain 'H' and resid 384 through 388 removed outlier: 3.577A pdb=" N ALA H 388 " --> pdb=" O GLU H 385 " (cutoff:3.500A) Processing helix chain 'H' and resid 395 through 403 removed outlier: 3.744A pdb=" N ILE H 401 " --> pdb=" O ASP H 397 " (cutoff:3.500A) Processing helix chain 'H' and resid 420 through 434 removed outlier: 3.576A pdb=" N LEU H 432 " --> pdb=" O TYR H 428 " (cutoff:3.500A) Processing helix chain 'H' and resid 447 through 461 removed outlier: 3.599A pdb=" N LEU H 451 " --> pdb=" O SER H 447 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG H 453 " --> pdb=" O VAL H 449 " (cutoff:3.500A) Processing helix chain 'H' and resid 471 through 479 Processing helix chain 'H' and resid 493 through 509 Processing helix chain 'H' and resid 518 through 523 removed outlier: 3.606A pdb=" N MET H 522 " --> pdb=" O LEU H 518 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY H 523 " --> pdb=" O GLN H 519 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 518 through 523' Processing helix chain 'H' and resid 530 through 549 Processing helix chain 'H' and resid 576 through 583 removed outlier: 3.630A pdb=" N SER H 580 " --> pdb=" O SER H 576 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLN H 581 " --> pdb=" O ALA H 577 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLU H 582 " --> pdb=" O LYS H 578 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 71 through 72 Processing sheet with id=AA2, first strand: chain 'A' and resid 162 through 163 removed outlier: 6.544A pdb=" N LEU A 204 " --> pdb=" O LEU A 221 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU A 221 " --> pdb=" O LEU A 204 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N PHE A 206 " --> pdb=" O LEU A 219 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N LEU A 219 " --> pdb=" O PHE A 206 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N TRP A 208 " --> pdb=" O ARG A 217 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 280 through 282 removed outlier: 6.718A pdb=" N VAL A 260 " --> pdb=" O VAL A 305 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N TRP A 307 " --> pdb=" O VAL A 260 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N LEU A 262 " --> pdb=" O TRP A 307 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 367 through 368 removed outlier: 4.046A pdb=" N ILE H 515 " --> pdb=" O THR H 554 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N LEU H 410 " --> pdb=" O ASN H 585 " (cutoff:3.500A) removed outlier: 8.225A pdb=" N LEU H 587 " --> pdb=" O LEU H 410 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N VAL H 412 " --> pdb=" O LEU H 587 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N LEU H 589 " --> pdb=" O VAL H 412 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N THR H 414 " --> pdb=" O LEU H 589 " (cutoff:3.500A) removed outlier: 8.343A pdb=" N ASP H 591 " --> pdb=" O THR H 414 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY H 615 " --> pdb=" O VAL H 605 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASN H 622 " --> pdb=" O THR H 627 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR H 627 " --> pdb=" O ASN H 622 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 627 through 629 removed outlier: 3.643A pdb=" N THR A 627 " --> pdb=" O ASN A 622 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ASN A 622 " --> pdb=" O THR A 627 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N SER A 606 " --> pdb=" O VAL A 586 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N VAL A 586 " --> pdb=" O SER A 606 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N THR A 411 " --> pdb=" O LEU A 555 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE A 557 " --> pdb=" O THR A 411 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N PHE A 413 " --> pdb=" O ILE A 557 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ILE A 515 " --> pdb=" O THR A 554 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N LEU A 440 " --> pdb=" O ILE A 514 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 71 through 72 Processing sheet with id=AA7, first strand: chain 'B' and resid 162 through 163 removed outlier: 6.484A pdb=" N LEU B 204 " --> pdb=" O LEU B 221 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N LEU B 221 " --> pdb=" O LEU B 204 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N PHE B 206 " --> pdb=" O LEU B 219 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N LEU B 219 " --> pdb=" O PHE B 206 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N TRP B 208 " --> pdb=" O ARG B 217 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 280 through 282 removed outlier: 6.876A pdb=" N VAL B 260 " --> pdb=" O VAL B 305 " (cutoff:3.500A) removed outlier: 7.578A pdb=" N TRP B 307 " --> pdb=" O VAL B 260 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N LEU B 262 " --> pdb=" O TRP B 307 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 627 through 629 removed outlier: 3.669A pdb=" N THR B 627 " --> pdb=" O ASN B 622 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASN B 622 " --> pdb=" O THR B 627 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY B 615 " --> pdb=" O VAL B 605 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER B 606 " --> pdb=" O VAL B 586 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N VAL B 586 " --> pdb=" O SER B 606 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N LEU B 410 " --> pdb=" O ASN B 585 " (cutoff:3.500A) removed outlier: 8.136A pdb=" N LEU B 587 " --> pdb=" O LEU B 410 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N VAL B 412 " --> pdb=" O LEU B 587 " (cutoff:3.500A) removed outlier: 7.934A pdb=" N LEU B 589 " --> pdb=" O VAL B 412 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N THR B 414 " --> pdb=" O LEU B 589 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N ASP B 591 " --> pdb=" O THR B 414 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N THR B 411 " --> pdb=" O LEU B 555 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ILE B 557 " --> pdb=" O THR B 411 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N PHE B 413 " --> pdb=" O ILE B 557 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ILE B 515 " --> pdb=" O THR B 554 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 71 through 72 Processing sheet with id=AB2, first strand: chain 'C' and resid 162 through 163 removed outlier: 6.519A pdb=" N LEU C 204 " --> pdb=" O LEU C 221 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N LEU C 221 " --> pdb=" O LEU C 204 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N PHE C 206 " --> pdb=" O LEU C 219 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N LEU C 219 " --> pdb=" O PHE C 206 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N TRP C 208 " --> pdb=" O ARG C 217 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 280 through 282 removed outlier: 6.835A pdb=" N VAL C 260 " --> pdb=" O VAL C 305 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N TRP C 307 " --> pdb=" O VAL C 260 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N LEU C 262 " --> pdb=" O TRP C 307 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 627 through 629 removed outlier: 3.634A pdb=" N THR C 627 " --> pdb=" O ASN C 622 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN C 622 " --> pdb=" O THR C 627 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N SER C 606 " --> pdb=" O VAL C 586 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N VAL C 586 " --> pdb=" O SER C 606 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ILE C 515 " --> pdb=" O THR C 554 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 71 through 72 Processing sheet with id=AB6, first strand: chain 'D' and resid 162 through 163 removed outlier: 6.442A pdb=" N LEU D 204 " --> pdb=" O LEU D 221 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N LEU D 221 " --> pdb=" O LEU D 204 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N PHE D 206 " --> pdb=" O LEU D 219 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N LEU D 219 " --> pdb=" O PHE D 206 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N TRP D 208 " --> pdb=" O ARG D 217 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 280 through 282 removed outlier: 6.908A pdb=" N VAL D 260 " --> pdb=" O VAL D 305 " (cutoff:3.500A) removed outlier: 7.603A pdb=" N TRP D 307 " --> pdb=" O VAL D 260 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N LEU D 262 " --> pdb=" O TRP D 307 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 627 through 629 removed outlier: 3.625A pdb=" N THR D 627 " --> pdb=" O ASN D 622 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASN D 622 " --> pdb=" O THR D 627 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLY D 615 " --> pdb=" O VAL D 605 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR D 602 " --> pdb=" O GLN D 590 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N SER D 606 " --> pdb=" O VAL D 586 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N VAL D 586 " --> pdb=" O SER D 606 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N THR D 411 " --> pdb=" O LEU D 555 " (cutoff:3.500A) removed outlier: 7.684A pdb=" N ILE D 557 " --> pdb=" O THR D 411 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N PHE D 413 " --> pdb=" O ILE D 557 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ILE D 515 " --> pdb=" O THR D 554 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'E' and resid 71 through 72 Processing sheet with id=AC1, first strand: chain 'E' and resid 161 through 163 removed outlier: 6.524A pdb=" N LEU E 204 " --> pdb=" O LEU E 221 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N LEU E 221 " --> pdb=" O LEU E 204 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N PHE E 206 " --> pdb=" O LEU E 219 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N LEU E 219 " --> pdb=" O PHE E 206 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N TRP E 208 " --> pdb=" O ARG E 217 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'E' and resid 280 through 282 removed outlier: 6.875A pdb=" N VAL E 260 " --> pdb=" O VAL E 305 " (cutoff:3.500A) removed outlier: 7.639A pdb=" N TRP E 307 " --> pdb=" O VAL E 260 " (cutoff:3.500A) removed outlier: 5.614A pdb=" N LEU E 262 " --> pdb=" O TRP E 307 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 627 through 629 removed outlier: 3.634A pdb=" N THR E 627 " --> pdb=" O ASN E 622 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN E 622 " --> pdb=" O THR E 627 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N TYR E 602 " --> pdb=" O GLN E 590 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N SER E 606 " --> pdb=" O VAL E 586 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N VAL E 586 " --> pdb=" O SER E 606 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N THR E 411 " --> pdb=" O LEU E 555 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N ILE E 557 " --> pdb=" O THR E 411 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N PHE E 413 " --> pdb=" O ILE E 557 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE E 515 " --> pdb=" O THR E 554 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F' and resid 71 through 72 Processing sheet with id=AC5, first strand: chain 'F' and resid 162 through 163 removed outlier: 6.463A pdb=" N LEU F 204 " --> pdb=" O LEU F 221 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N LEU F 221 " --> pdb=" O LEU F 204 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N PHE F 206 " --> pdb=" O LEU F 219 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N LEU F 219 " --> pdb=" O PHE F 206 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N TRP F 208 " --> pdb=" O ARG F 217 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'F' and resid 280 through 282 removed outlier: 6.900A pdb=" N VAL F 260 " --> pdb=" O VAL F 305 " (cutoff:3.500A) removed outlier: 7.579A pdb=" N TRP F 307 " --> pdb=" O VAL F 260 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N LEU F 262 " --> pdb=" O TRP F 307 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'F' and resid 627 through 629 removed outlier: 3.640A pdb=" N THR F 627 " --> pdb=" O ASN F 622 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN F 622 " --> pdb=" O THR F 627 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY F 615 " --> pdb=" O VAL F 605 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N TYR F 602 " --> pdb=" O GLN F 590 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N SER F 606 " --> pdb=" O VAL F 586 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VAL F 586 " --> pdb=" O SER F 606 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N THR F 411 " --> pdb=" O LEU F 555 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N ILE F 557 " --> pdb=" O THR F 411 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N PHE F 413 " --> pdb=" O ILE F 557 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ILE F 515 " --> pdb=" O THR F 554 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'G' and resid 71 through 72 Processing sheet with id=AC9, first strand: chain 'G' and resid 162 through 163 removed outlier: 6.565A pdb=" N LEU G 204 " --> pdb=" O LEU G 221 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LEU G 221 " --> pdb=" O LEU G 204 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N PHE G 206 " --> pdb=" O LEU G 219 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N LEU G 219 " --> pdb=" O PHE G 206 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N TRP G 208 " --> pdb=" O ARG G 217 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'G' and resid 280 through 282 removed outlier: 6.859A pdb=" N VAL G 260 " --> pdb=" O VAL G 305 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N TRP G 307 " --> pdb=" O VAL G 260 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N LEU G 262 " --> pdb=" O TRP G 307 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'G' and resid 627 through 629 removed outlier: 3.610A pdb=" N THR G 627 " --> pdb=" O ASN G 622 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN G 622 " --> pdb=" O THR G 627 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N SER G 606 " --> pdb=" O VAL G 586 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N VAL G 586 " --> pdb=" O SER G 606 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N THR G 411 " --> pdb=" O LEU G 555 " (cutoff:3.500A) removed outlier: 7.794A pdb=" N ILE G 557 " --> pdb=" O THR G 411 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N PHE G 413 " --> pdb=" O ILE G 557 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ILE G 515 " --> pdb=" O THR G 554 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'H' and resid 71 through 72 Processing sheet with id=AD4, first strand: chain 'H' and resid 162 through 163 removed outlier: 6.533A pdb=" N LEU H 204 " --> pdb=" O LEU H 221 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU H 221 " --> pdb=" O LEU H 204 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N PHE H 206 " --> pdb=" O LEU H 219 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N LEU H 219 " --> pdb=" O PHE H 206 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N TRP H 208 " --> pdb=" O ARG H 217 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'H' and resid 280 through 282 removed outlier: 6.873A pdb=" N VAL H 260 " --> pdb=" O VAL H 305 " (cutoff:3.500A) removed outlier: 7.565A pdb=" N TRP H 307 " --> pdb=" O VAL H 260 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N LEU H 262 " --> pdb=" O TRP H 307 " (cutoff:3.500A) 1389 hydrogen bonds defined for protein. 3813 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: 9.79 Time building geometry restraints manager: 3.43 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 10937 1.34 - 1.46: 7705 1.46 - 1.58: 14939 1.58 - 1.69: 0 1.69 - 1.81: 176 Bond restraints: 33757 Sorted by residual: bond pdb=" CA PRO F 291 " pdb=" C PRO F 291 " ideal model delta sigma weight residual 1.517 1.508 0.009 6.70e-03 2.23e+04 1.86e+00 bond pdb=" C ARG G 199 " pdb=" N PRO G 200 " ideal model delta sigma weight residual 1.335 1.346 -0.010 1.36e-02 5.41e+03 5.77e-01 bond pdb=" C ARG A 199 " pdb=" N PRO A 200 " ideal model delta sigma weight residual 1.335 1.346 -0.010 1.36e-02 5.41e+03 5.70e-01 bond pdb=" C ARG C 199 " pdb=" N PRO C 200 " ideal model delta sigma weight residual 1.335 1.346 -0.010 1.36e-02 5.41e+03 5.61e-01 bond pdb=" CA GLU E 153 " pdb=" CB GLU E 153 " ideal model delta sigma weight residual 1.522 1.532 -0.010 1.32e-02 5.74e+03 5.41e-01 ... (remaining 33752 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.49: 45069 1.49 - 2.98: 471 2.98 - 4.47: 112 4.47 - 5.97: 38 5.97 - 7.46: 7 Bond angle restraints: 45697 Sorted by residual: angle pdb=" N PRO C 54 " pdb=" CA PRO C 54 " pdb=" CB PRO C 54 " ideal model delta sigma weight residual 103.00 110.46 -7.46 1.10e+00 8.26e-01 4.60e+01 angle pdb=" N PRO D 54 " pdb=" CA PRO D 54 " pdb=" CB PRO D 54 " ideal model delta sigma weight residual 103.00 110.44 -7.44 1.10e+00 8.26e-01 4.57e+01 angle pdb=" N PRO G 54 " pdb=" CA PRO G 54 " pdb=" CB PRO G 54 " ideal model delta sigma weight residual 103.00 110.43 -7.43 1.10e+00 8.26e-01 4.56e+01 angle pdb=" N PRO F 54 " pdb=" CA PRO F 54 " pdb=" CB PRO F 54 " ideal model delta sigma weight residual 103.00 110.43 -7.43 1.10e+00 8.26e-01 4.56e+01 angle pdb=" N PRO B 54 " pdb=" CA PRO B 54 " pdb=" CB PRO B 54 " ideal model delta sigma weight residual 103.00 110.42 -7.42 1.10e+00 8.26e-01 4.55e+01 ... (remaining 45692 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.04: 19193 16.04 - 32.07: 801 32.07 - 48.11: 116 48.11 - 64.15: 17 64.15 - 80.18: 8 Dihedral angle restraints: 20135 sinusoidal: 8255 harmonic: 11880 Sorted by residual: dihedral pdb=" CA ASP A 516 " pdb=" CB ASP A 516 " pdb=" CG ASP A 516 " pdb=" OD1 ASP A 516 " ideal model delta sinusoidal sigma weight residual -30.00 -88.78 58.78 1 2.00e+01 2.50e-03 1.16e+01 dihedral pdb=" CA GLU F 479 " pdb=" C GLU F 479 " pdb=" N ASP F 480 " pdb=" CA ASP F 480 " ideal model delta harmonic sigma weight residual 180.00 163.77 16.23 0 5.00e+00 4.00e-02 1.05e+01 dihedral pdb=" CA GLU H 479 " pdb=" C GLU H 479 " pdb=" N ASP H 480 " pdb=" CA ASP H 480 " ideal model delta harmonic sigma weight residual 180.00 164.14 15.86 0 5.00e+00 4.00e-02 1.01e+01 ... (remaining 20132 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.047: 4232 0.047 - 0.094: 596 0.094 - 0.141: 224 0.141 - 0.188: 0 0.188 - 0.236: 7 Chirality restraints: 5059 Sorted by residual: chirality pdb=" CA PRO G 54 " pdb=" N PRO G 54 " pdb=" C PRO G 54 " pdb=" CB PRO G 54 " both_signs ideal model delta sigma weight residual False 2.72 2.48 0.24 2.00e-01 2.50e+01 1.39e+00 chirality pdb=" CA PRO D 54 " pdb=" N PRO D 54 " pdb=" C PRO D 54 " pdb=" CB PRO D 54 " both_signs ideal model delta sigma weight residual False 2.72 2.48 0.23 2.00e-01 2.50e+01 1.36e+00 chirality pdb=" CA PRO B 54 " pdb=" N PRO B 54 " pdb=" C PRO B 54 " pdb=" CB PRO B 54 " both_signs ideal model delta sigma weight residual False 2.72 2.49 0.23 2.00e-01 2.50e+01 1.36e+00 ... (remaining 5056 not shown) Planarity restraints: 5909 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU B 295 " 0.020 5.00e-02 4.00e+02 2.97e-02 1.41e+00 pdb=" N PRO B 296 " -0.051 5.00e-02 4.00e+02 pdb=" CA PRO B 296 " 0.015 5.00e-02 4.00e+02 pdb=" CD PRO B 296 " 0.017 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG C 199 " -0.019 5.00e-02 4.00e+02 2.92e-02 1.37e+00 pdb=" N PRO C 200 " 0.051 5.00e-02 4.00e+02 pdb=" CA PRO C 200 " -0.015 5.00e-02 4.00e+02 pdb=" CD PRO C 200 " -0.017 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG D 199 " -0.019 5.00e-02 4.00e+02 2.90e-02 1.35e+00 pdb=" N PRO D 200 " 0.050 5.00e-02 4.00e+02 pdb=" CA PRO D 200 " -0.014 5.00e-02 4.00e+02 pdb=" CD PRO D 200 " -0.016 5.00e-02 4.00e+02 ... (remaining 5906 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 2700 2.74 - 3.28: 33034 3.28 - 3.82: 53427 3.82 - 4.36: 63066 4.36 - 4.90: 104951 Nonbonded interactions: 257178 Sorted by model distance: nonbonded pdb=" O THR H 423 " pdb=" OG SER H 426 " model vdw 2.205 3.040 nonbonded pdb=" O THR B 423 " pdb=" OG SER B 426 " model vdw 2.211 3.040 nonbonded pdb=" O THR G 423 " pdb=" OG SER G 426 " model vdw 2.213 3.040 nonbonded pdb=" O THR F 423 " pdb=" OG SER F 426 " model vdw 2.219 3.040 nonbonded pdb=" O THR D 423 " pdb=" OG SER D 426 " model vdw 2.226 3.040 ... (remaining 257173 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' and ((resid 54 and (name N or name CA or name C or name O or name CB \ )) or resid 55 through 486 or (resid 487 through 488 and (name N or name CA or n \ ame C or name O or name CB )) or resid 492 through 631)) selection = (chain 'B' and (resid 54 through 522 or (resid 523 and (name N or name CA )) or \ resid 529 through 600 or (resid 601 and (name N or name CA or name C or name O o \ r name CB )) or resid 602 through 622 or (resid 623 and (name N or name CA or na \ me C or name O or name CB )) or resid 624 through 631)) selection = (chain 'C' and (resid 54 through 522 or (resid 523 and (name N or name CA )) or \ resid 529 through 600 or (resid 601 and (name N or name CA or name C or name O o \ r name CB )) or resid 602 through 622 or (resid 623 and (name N or name CA or na \ me C or name O or name CB )) or resid 624 through 631)) selection = (chain 'D' and (resid 54 through 522 or (resid 523 and (name N or name CA )) or \ resid 529 through 600 or (resid 601 and (name N or name CA or name C or name O o \ r name CB )) or resid 602 through 622 or (resid 623 and (name N or name CA or na \ me C or name O or name CB )) or resid 624 through 631)) selection = (chain 'E' and (resid 54 through 522 or (resid 523 and (name N or name CA )) or \ resid 529 through 600 or (resid 601 and (name N or name CA or name C or name O o \ r name CB )) or resid 602 through 622 or (resid 623 and (name N or name CA or na \ me C or name O or name CB )) or resid 624 through 631)) selection = (chain 'F' and (resid 54 through 522 or (resid 523 and (name N or name CA )) or \ resid 529 through 600 or (resid 601 and (name N or name CA or name C or name O o \ r name CB )) or resid 602 through 622 or (resid 623 and (name N or name CA or na \ me C or name O or name CB )) or resid 624 through 631)) selection = (chain 'G' and (resid 54 through 522 or (resid 523 and (name N or name CA )) or \ resid 529 through 600 or (resid 601 and (name N or name CA or name C or name O o \ r name CB )) or resid 602 through 622 or (resid 623 and (name N or name CA or na \ me C or name O or name CB )) or resid 624 through 631)) selection = (chain 'H' and (resid 54 through 522 or (resid 523 and (name N or name CA )) or \ resid 529 through 600 or (resid 601 and (name N or name CA or name C or name O o \ r name CB )) or resid 602 through 622 or (resid 623 and (name N or name CA or na \ me C or name O or name CB )) or resid 624 through 631)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 6.180 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.440 Check model and map are aligned: 0.050 Set scattering table: 0.060 Process input model: 33.690 Find NCS groups from input model: 0.830 Set up NCS constraints: 0.080 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 43.170 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7202 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 33757 Z= 0.084 Angle : 0.466 7.457 45697 Z= 0.255 Chirality : 0.039 0.236 5059 Planarity : 0.003 0.030 5909 Dihedral : 8.770 80.182 12419 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 7.88 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.27 % Favored : 95.55 % Rotamer: Outliers : 1.40 % Allowed : 4.47 % Favored : 94.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.32 (0.14), residues: 4004 helix: 0.50 (0.13), residues: 1429 sheet: -0.18 (0.18), residues: 940 loop : -0.76 (0.16), residues: 1635 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG E 334 TYR 0.005 0.001 TYR C 428 PHE 0.009 0.001 PHE H 111 TRP 0.005 0.001 TRP A 158 HIS 0.003 0.000 HIS G 503 Details of bonding type rmsd covalent geometry : bond 0.00159 (33757) covalent geometry : angle 0.46561 (45697) hydrogen bonds : bond 0.26876 ( 1389) hydrogen bonds : angle 8.59953 ( 3813) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1503 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 1453 time to evaluate : 1.077 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 65 ARG cc_start: 0.8593 (mtt180) cc_final: 0.8308 (ttm110) REVERT: A 69 ILE cc_start: 0.8291 (mm) cc_final: 0.7902 (tp) REVERT: A 101 SER cc_start: 0.7490 (m) cc_final: 0.7254 (t) REVERT: A 113 CYS cc_start: 0.7457 (t) cc_final: 0.7035 (t) REVERT: A 125 PHE cc_start: 0.7969 (t80) cc_final: 0.7681 (t80) REVERT: A 170 GLN cc_start: 0.7530 (tp40) cc_final: 0.7218 (tp40) REVERT: A 179 MET cc_start: 0.7898 (ptp) cc_final: 0.7584 (ptp) REVERT: A 180 PHE cc_start: 0.7578 (m-80) cc_final: 0.7338 (m-80) REVERT: A 199 ARG cc_start: 0.7649 (mtp180) cc_final: 0.7238 (mtp180) REVERT: A 234 GLU cc_start: 0.7211 (tt0) cc_final: 0.6934 (tt0) REVERT: A 290 LEU cc_start: 0.8216 (tp) cc_final: 0.7964 (tp) REVERT: A 326 ASN cc_start: 0.7634 (m-40) cc_final: 0.7216 (m-40) REVERT: A 329 ARG cc_start: 0.7789 (ptt180) cc_final: 0.6851 (ptt90) REVERT: A 341 ARG cc_start: 0.7769 (ptp-110) cc_final: 0.7529 (ptp-110) REVERT: A 351 ASN cc_start: 0.8719 (t0) cc_final: 0.8397 (t0) REVERT: A 363 TRP cc_start: 0.7373 (t60) cc_final: 0.6886 (t60) REVERT: A 383 ASN cc_start: 0.7623 (m110) cc_final: 0.7105 (m110) REVERT: A 400 ARG cc_start: 0.7431 (ptp-170) cc_final: 0.7078 (ttp80) REVERT: A 449 VAL cc_start: 0.8797 (p) cc_final: 0.8403 (t) REVERT: A 453 ARG cc_start: 0.8248 (ttt180) cc_final: 0.7858 (ttt90) REVERT: A 474 TRP cc_start: 0.8661 (m100) cc_final: 0.7645 (m100) REVERT: A 486 MET cc_start: 0.7949 (mtp) cc_final: 0.7705 (mtp) REVERT: A 496 THR cc_start: 0.8129 (m) cc_final: 0.7846 (p) REVERT: A 510 ILE cc_start: 0.8579 (mm) cc_final: 0.8205 (mm) REVERT: A 519 GLN cc_start: 0.7489 (mt0) cc_final: 0.7245 (mt0) REVERT: A 544 LYS cc_start: 0.8687 (tmmt) cc_final: 0.8406 (tmmt) REVERT: A 550 ASN cc_start: 0.8332 (t0) cc_final: 0.8035 (t0) REVERT: A 607 LYS cc_start: 0.8047 (tptt) cc_final: 0.7688 (tptt) REVERT: A 608 ASN cc_start: 0.8712 (t0) cc_final: 0.8036 (t0) REVERT: B 67 HIS cc_start: 0.7551 (m90) cc_final: 0.7136 (m170) REVERT: B 69 ILE cc_start: 0.8034 (mm) cc_final: 0.7711 (tp) REVERT: B 79 ARG cc_start: 0.7632 (ptt90) cc_final: 0.6994 (ptm-80) REVERT: B 113 CYS cc_start: 0.7298 (t) cc_final: 0.6775 (t) REVERT: B 119 GLU cc_start: 0.6749 (pm20) cc_final: 0.6136 (pm20) REVERT: B 128 SER cc_start: 0.7017 (t) cc_final: 0.6807 (p) REVERT: B 158 TRP cc_start: 0.8194 (t-100) cc_final: 0.7703 (t-100) REVERT: B 184 LYS cc_start: 0.8656 (mmmt) cc_final: 0.8409 (mmmt) REVERT: B 219 LEU cc_start: 0.7792 (mt) cc_final: 0.7465 (mt) REVERT: B 223 GLU cc_start: 0.7151 (tm-30) cc_final: 0.6556 (tm-30) REVERT: B 234 GLU cc_start: 0.7009 (tt0) cc_final: 0.6616 (tt0) REVERT: B 261 VAL cc_start: 0.8637 (OUTLIER) cc_final: 0.8365 (m) REVERT: B 295 LEU cc_start: 0.8030 (mt) cc_final: 0.7781 (mm) REVERT: B 310 ASP cc_start: 0.6241 (m-30) cc_final: 0.5938 (m-30) REVERT: B 312 LEU cc_start: 0.7955 (tt) cc_final: 0.7407 (tp) REVERT: B 324 LYS cc_start: 0.8162 (mttt) cc_final: 0.7893 (mttt) REVERT: B 326 ASN cc_start: 0.7588 (m-40) cc_final: 0.7174 (m-40) REVERT: B 339 GLN cc_start: 0.7910 (mm-40) cc_final: 0.7522 (mm-40) REVERT: B 341 ARG cc_start: 0.7806 (ptp-110) cc_final: 0.7386 (mtm180) REVERT: B 350 PHE cc_start: 0.8170 (m-80) cc_final: 0.7933 (m-80) REVERT: B 351 ASN cc_start: 0.8604 (t0) cc_final: 0.8388 (t160) REVERT: B 363 TRP cc_start: 0.7238 (t60) cc_final: 0.6965 (t60) REVERT: B 367 ILE cc_start: 0.8544 (tt) cc_final: 0.8251 (pt) REVERT: B 380 GLU cc_start: 0.7852 (tt0) cc_final: 0.7497 (tt0) REVERT: B 383 ASN cc_start: 0.7728 (m110) cc_final: 0.7115 (m110) REVERT: B 394 ARG cc_start: 0.8213 (mtt180) cc_final: 0.8010 (mtm-85) REVERT: B 406 ARG cc_start: 0.8015 (mpp-170) cc_final: 0.7397 (mpp-170) REVERT: B 427 GLU cc_start: 0.7667 (tp30) cc_final: 0.6992 (tp30) REVERT: B 432 LEU cc_start: 0.8664 (tp) cc_final: 0.8245 (mt) REVERT: B 453 ARG cc_start: 0.8233 (ttt180) cc_final: 0.7677 (ttt-90) REVERT: B 458 GLN cc_start: 0.7713 (mt0) cc_final: 0.7250 (mt0) REVERT: B 474 TRP cc_start: 0.8713 (m100) cc_final: 0.7735 (m100) REVERT: B 484 TYR cc_start: 0.8331 (m-80) cc_final: 0.7816 (m-10) REVERT: B 496 THR cc_start: 0.8203 (m) cc_final: 0.7863 (p) REVERT: B 497 VAL cc_start: 0.8404 (m) cc_final: 0.8034 (p) REVERT: B 509 ASP cc_start: 0.7427 (m-30) cc_final: 0.7112 (m-30) REVERT: B 515 ILE cc_start: 0.7186 (mt) cc_final: 0.6960 (mt) REVERT: B 541 VAL cc_start: 0.8897 (t) cc_final: 0.8668 (t) REVERT: B 544 LYS cc_start: 0.8819 (tmmt) cc_final: 0.8546 (tmmt) REVERT: B 549 ASN cc_start: 0.7478 (m-40) cc_final: 0.6563 (m-40) REVERT: B 608 ASN cc_start: 0.8771 (t0) cc_final: 0.8363 (t0) REVERT: C 69 ILE cc_start: 0.8402 (mm) cc_final: 0.8071 (tp) REVERT: C 79 ARG cc_start: 0.7660 (ptt90) cc_final: 0.7276 (ttp-110) REVERT: C 101 SER cc_start: 0.7656 (m) cc_final: 0.7332 (t) REVERT: C 113 CYS cc_start: 0.7406 (t) cc_final: 0.6894 (t) REVERT: C 125 PHE cc_start: 0.7878 (t80) cc_final: 0.7622 (t80) REVERT: C 179 MET cc_start: 0.7825 (ptp) cc_final: 0.7366 (ptp) REVERT: C 180 PHE cc_start: 0.7427 (m-80) cc_final: 0.7217 (m-10) REVERT: C 184 LYS cc_start: 0.8838 (mmmt) cc_final: 0.8555 (mmmt) REVERT: C 261 VAL cc_start: 0.8363 (OUTLIER) cc_final: 0.8022 (m) REVERT: C 273 ASN cc_start: 0.8352 (t0) cc_final: 0.8083 (t0) REVERT: C 290 LEU cc_start: 0.8236 (tp) cc_final: 0.7858 (tp) REVERT: C 319 LYS cc_start: 0.8864 (mttt) cc_final: 0.8591 (mttp) REVERT: C 323 ARG cc_start: 0.8033 (tpp80) cc_final: 0.7673 (ttm-80) REVERT: C 326 ASN cc_start: 0.7628 (m-40) cc_final: 0.7261 (m-40) REVERT: C 328 LYS cc_start: 0.8133 (mttt) cc_final: 0.7765 (mttt) REVERT: C 329 ARG cc_start: 0.7768 (ptt180) cc_final: 0.5878 (ptm-80) REVERT: C 339 GLN cc_start: 0.8088 (mm-40) cc_final: 0.7874 (mm110) REVERT: C 351 ASN cc_start: 0.8609 (t0) cc_final: 0.8326 (t0) REVERT: C 355 ILE cc_start: 0.8145 (mt) cc_final: 0.7918 (mt) REVERT: C 363 TRP cc_start: 0.7322 (t60) cc_final: 0.6797 (t60) REVERT: C 367 ILE cc_start: 0.8711 (tt) cc_final: 0.8323 (pt) REVERT: C 377 VAL cc_start: 0.8767 (m) cc_final: 0.8565 (p) REVERT: C 383 ASN cc_start: 0.7584 (m110) cc_final: 0.7215 (m110) REVERT: C 400 ARG cc_start: 0.7409 (ptp-170) cc_final: 0.7148 (ttp80) REVERT: C 405 HIS cc_start: 0.6868 (t-90) cc_final: 0.6629 (t-90) REVERT: C 449 VAL cc_start: 0.8836 (p) cc_final: 0.8476 (t) REVERT: C 453 ARG cc_start: 0.8351 (ttt180) cc_final: 0.7927 (ttt90) REVERT: C 458 GLN cc_start: 0.7866 (mt0) cc_final: 0.7598 (mt0) REVERT: C 474 TRP cc_start: 0.8520 (m100) cc_final: 0.7384 (m100) REVERT: C 496 THR cc_start: 0.8174 (m) cc_final: 0.7903 (p) REVERT: C 499 ASP cc_start: 0.7606 (p0) cc_final: 0.7401 (p0) REVERT: C 510 ILE cc_start: 0.8545 (mm) cc_final: 0.8156 (mm) REVERT: C 544 LYS cc_start: 0.8769 (tmmt) cc_final: 0.8422 (tmmt) REVERT: C 549 ASN cc_start: 0.7579 (m-40) cc_final: 0.6730 (m-40) REVERT: C 550 ASN cc_start: 0.8382 (t0) cc_final: 0.8169 (t0) REVERT: C 607 LYS cc_start: 0.7983 (tptt) cc_final: 0.7503 (tptt) REVERT: C 608 ASN cc_start: 0.8738 (t0) cc_final: 0.8024 (t0) REVERT: D 61 ARG cc_start: 0.8167 (mtt180) cc_final: 0.7848 (mtt180) REVERT: D 67 HIS cc_start: 0.7481 (m90) cc_final: 0.7222 (m170) REVERT: D 69 ILE cc_start: 0.8361 (mm) cc_final: 0.7998 (tp) REVERT: D 79 ARG cc_start: 0.7619 (ptt90) cc_final: 0.7107 (ptt90) REVERT: D 101 SER cc_start: 0.7491 (m) cc_final: 0.7122 (t) REVERT: D 113 CYS cc_start: 0.7300 (t) cc_final: 0.6792 (t) REVERT: D 125 PHE cc_start: 0.7929 (t80) cc_final: 0.7648 (t80) REVERT: D 152 GLU cc_start: 0.7794 (mm-30) cc_final: 0.7560 (mm-30) REVERT: D 158 TRP cc_start: 0.8257 (t-100) cc_final: 0.8033 (t-100) REVERT: D 223 GLU cc_start: 0.7012 (tm-30) cc_final: 0.6360 (tm-30) REVERT: D 234 GLU cc_start: 0.7037 (tt0) cc_final: 0.6706 (tt0) REVERT: D 285 ARG cc_start: 0.6849 (mtm-85) cc_final: 0.6560 (ttp-110) REVERT: D 304 ILE cc_start: 0.7008 (mt) cc_final: 0.6767 (mp) REVERT: D 305 VAL cc_start: 0.8404 (t) cc_final: 0.8108 (m) REVERT: D 311 ASP cc_start: 0.6272 (t0) cc_final: 0.5425 (t0) REVERT: D 326 ASN cc_start: 0.7589 (m-40) cc_final: 0.7187 (m-40) REVERT: D 328 LYS cc_start: 0.8265 (mttt) cc_final: 0.7992 (mttt) REVERT: D 339 GLN cc_start: 0.8084 (mm-40) cc_final: 0.7813 (mm110) REVERT: D 341 ARG cc_start: 0.7676 (ptp-110) cc_final: 0.7431 (mtm-85) REVERT: D 350 PHE cc_start: 0.8107 (m-80) cc_final: 0.7799 (m-80) REVERT: D 351 ASN cc_start: 0.8674 (t0) cc_final: 0.8451 (t0) REVERT: D 367 ILE cc_start: 0.8656 (tt) cc_final: 0.8365 (pt) REVERT: D 381 LEU cc_start: 0.8596 (tp) cc_final: 0.8261 (tp) REVERT: D 383 ASN cc_start: 0.7695 (m110) cc_final: 0.7100 (m110) REVERT: D 394 ARG cc_start: 0.8176 (mtt180) cc_final: 0.7827 (ttm170) REVERT: D 400 ARG cc_start: 0.7488 (ptp-170) cc_final: 0.7231 (ttp80) REVERT: D 405 HIS cc_start: 0.6762 (t-90) cc_final: 0.6553 (t-90) REVERT: D 406 ARG cc_start: 0.7953 (mpp-170) cc_final: 0.7457 (mtm-85) REVERT: D 425 ILE cc_start: 0.7499 (tp) cc_final: 0.7199 (tp) REVERT: D 427 GLU cc_start: 0.7883 (tp30) cc_final: 0.7220 (tp30) REVERT: D 449 VAL cc_start: 0.8830 (p) cc_final: 0.8571 (t) REVERT: D 474 TRP cc_start: 0.8527 (m100) cc_final: 0.7601 (m100) REVERT: D 484 TYR cc_start: 0.8354 (m-80) cc_final: 0.7817 (m-10) REVERT: D 496 THR cc_start: 0.8186 (m) cc_final: 0.7893 (p) REVERT: D 497 VAL cc_start: 0.8392 (m) cc_final: 0.8074 (p) REVERT: D 509 ASP cc_start: 0.7458 (m-30) cc_final: 0.7126 (m-30) REVERT: D 541 VAL cc_start: 0.8904 (t) cc_final: 0.8697 (t) REVERT: D 549 ASN cc_start: 0.7411 (m-40) cc_final: 0.6771 (m-40) REVERT: D 608 ASN cc_start: 0.8750 (t0) cc_final: 0.8288 (t0) REVERT: E 64 LEU cc_start: 0.8605 (mt) cc_final: 0.8396 (mt) REVERT: E 67 HIS cc_start: 0.8362 (t-90) cc_final: 0.8147 (t70) REVERT: E 69 ILE cc_start: 0.8448 (mm) cc_final: 0.8243 (tp) REVERT: E 101 SER cc_start: 0.7665 (m) cc_final: 0.7438 (t) REVERT: E 113 CYS cc_start: 0.7546 (t) cc_final: 0.7142 (t) REVERT: E 125 PHE cc_start: 0.7985 (t80) cc_final: 0.7642 (t80) REVERT: E 179 MET cc_start: 0.7841 (ptp) cc_final: 0.7424 (ptp) REVERT: E 184 LYS cc_start: 0.8852 (mmmt) cc_final: 0.8628 (mmmt) REVERT: E 234 GLU cc_start: 0.7249 (tt0) cc_final: 0.6970 (tt0) REVERT: E 273 ASN cc_start: 0.8382 (t0) cc_final: 0.8103 (t0) REVERT: E 290 LEU cc_start: 0.8296 (tp) cc_final: 0.7985 (tp) REVERT: E 305 VAL cc_start: 0.8419 (t) cc_final: 0.8110 (m) REVERT: E 314 SER cc_start: 0.8741 (m) cc_final: 0.8507 (p) REVERT: E 326 ASN cc_start: 0.7634 (m-40) cc_final: 0.7272 (m-40) REVERT: E 328 LYS cc_start: 0.8080 (mttt) cc_final: 0.7849 (mttt) REVERT: E 329 ARG cc_start: 0.7760 (ptt180) cc_final: 0.6374 (ptt90) REVERT: E 339 GLN cc_start: 0.8012 (mm-40) cc_final: 0.7759 (mm110) REVERT: E 341 ARG cc_start: 0.7795 (ptp-110) cc_final: 0.7491 (mtm-85) REVERT: E 351 ASN cc_start: 0.8576 (t0) cc_final: 0.8063 (t0) REVERT: E 363 TRP cc_start: 0.7361 (t60) cc_final: 0.6834 (t60) REVERT: E 367 ILE cc_start: 0.8683 (tt) cc_final: 0.8332 (pt) REVERT: E 383 ASN cc_start: 0.7513 (m110) cc_final: 0.7158 (m110) REVERT: E 400 ARG cc_start: 0.7499 (ptp-170) cc_final: 0.7245 (ttp80) REVERT: E 427 GLU cc_start: 0.7798 (tp30) cc_final: 0.7293 (tp30) REVERT: E 432 LEU cc_start: 0.8561 (tp) cc_final: 0.8346 (tp) REVERT: E 449 VAL cc_start: 0.8623 (p) cc_final: 0.8304 (t) REVERT: E 450 ARG cc_start: 0.7484 (ttt180) cc_final: 0.7263 (ttt180) REVERT: E 467 GLN cc_start: 0.8049 (mt0) cc_final: 0.7756 (mt0) REVERT: E 470 LYS cc_start: 0.8280 (mttt) cc_final: 0.8033 (mttt) REVERT: E 474 TRP cc_start: 0.8495 (m100) cc_final: 0.7607 (m100) REVERT: E 486 MET cc_start: 0.8028 (mtp) cc_final: 0.7729 (mtp) REVERT: E 496 THR cc_start: 0.7939 (m) cc_final: 0.7723 (p) REVERT: E 510 ILE cc_start: 0.8432 (mm) cc_final: 0.8062 (mm) REVERT: E 516 ASP cc_start: 0.7233 (t70) cc_final: 0.6973 (t70) REVERT: E 544 LYS cc_start: 0.8750 (tmmt) cc_final: 0.8466 (tmmt) REVERT: E 550 ASN cc_start: 0.8457 (t0) cc_final: 0.8021 (t0) REVERT: E 607 LYS cc_start: 0.7920 (tptt) cc_final: 0.7536 (tptt) REVERT: E 608 ASN cc_start: 0.8748 (t0) cc_final: 0.7999 (t0) REVERT: F 67 HIS cc_start: 0.7645 (m90) cc_final: 0.7429 (m170) REVERT: F 69 ILE cc_start: 0.8229 (mm) cc_final: 0.7954 (tp) REVERT: F 101 SER cc_start: 0.7457 (m) cc_final: 0.7228 (t) REVERT: F 106 LYS cc_start: 0.8429 (tttt) cc_final: 0.8060 (tttt) REVERT: F 113 CYS cc_start: 0.7587 (t) cc_final: 0.7226 (t) REVERT: F 180 PHE cc_start: 0.7420 (m-80) cc_final: 0.7212 (m-80) REVERT: F 184 LYS cc_start: 0.8648 (mmmt) cc_final: 0.8447 (mmmt) REVERT: F 223 GLU cc_start: 0.7044 (tm-30) cc_final: 0.6224 (tm-30) REVERT: F 234 GLU cc_start: 0.7168 (tt0) cc_final: 0.6559 (tt0) REVERT: F 311 ASP cc_start: 0.6311 (t0) cc_final: 0.5445 (t0) REVERT: F 326 ASN cc_start: 0.7693 (m-40) cc_final: 0.7249 (m-40) REVERT: F 328 LYS cc_start: 0.8284 (mttt) cc_final: 0.7854 (mttt) REVERT: F 350 PHE cc_start: 0.8002 (m-80) cc_final: 0.7600 (m-80) REVERT: F 367 ILE cc_start: 0.8695 (tt) cc_final: 0.8449 (pt) REVERT: F 374 ARG cc_start: 0.7881 (ttt180) cc_final: 0.7639 (ttt180) REVERT: F 383 ASN cc_start: 0.7711 (m110) cc_final: 0.7091 (m110) REVERT: F 406 ARG cc_start: 0.8144 (mpp-170) cc_final: 0.7169 (mtt90) REVERT: F 431 ASP cc_start: 0.7806 (t0) cc_final: 0.7055 (t0) REVERT: F 432 LEU cc_start: 0.8787 (tp) cc_final: 0.8459 (mt) REVERT: F 449 VAL cc_start: 0.8891 (p) cc_final: 0.8681 (t) REVERT: F 453 ARG cc_start: 0.8318 (ttt180) cc_final: 0.8007 (ttt180) REVERT: F 474 TRP cc_start: 0.8412 (m100) cc_final: 0.7391 (m100) REVERT: F 484 TYR cc_start: 0.8225 (m-80) cc_final: 0.7654 (m-10) REVERT: F 495 ARG cc_start: 0.7685 (ttt180) cc_final: 0.7480 (ttt180) REVERT: F 496 THR cc_start: 0.8042 (m) cc_final: 0.7741 (p) REVERT: F 497 VAL cc_start: 0.8263 (m) cc_final: 0.8014 (p) REVERT: F 541 VAL cc_start: 0.8932 (t) cc_final: 0.8711 (t) REVERT: F 544 LYS cc_start: 0.8799 (tmmt) cc_final: 0.8540 (tmmt) REVERT: F 549 ASN cc_start: 0.7362 (m-40) cc_final: 0.6530 (m-40) REVERT: F 550 ASN cc_start: 0.8507 (t0) cc_final: 0.8270 (t0) REVERT: F 607 LYS cc_start: 0.7882 (tptt) cc_final: 0.7483 (tptt) REVERT: F 608 ASN cc_start: 0.8711 (t0) cc_final: 0.7866 (t0) REVERT: G 67 HIS cc_start: 0.8144 (OUTLIER) cc_final: 0.7912 (t70) REVERT: G 69 ILE cc_start: 0.8583 (mm) cc_final: 0.8290 (tp) REVERT: G 101 SER cc_start: 0.7585 (m) cc_final: 0.7304 (t) REVERT: G 113 CYS cc_start: 0.7382 (t) cc_final: 0.6916 (t) REVERT: G 119 GLU cc_start: 0.6731 (pm20) cc_final: 0.5795 (pm20) REVERT: G 179 MET cc_start: 0.7940 (ptp) cc_final: 0.7712 (ptp) REVERT: G 180 PHE cc_start: 0.7606 (m-80) cc_final: 0.7388 (m-80) REVERT: G 234 GLU cc_start: 0.7102 (tt0) cc_final: 0.6831 (tt0) REVERT: G 252 LEU cc_start: 0.8519 (mp) cc_final: 0.7808 (mt) REVERT: G 265 ARG cc_start: 0.6991 (mtt180) cc_final: 0.6740 (mtt180) REVERT: G 273 ASN cc_start: 0.8433 (t0) cc_final: 0.8208 (t0) REVERT: G 290 LEU cc_start: 0.8208 (tp) cc_final: 0.7890 (tp) REVERT: G 326 ASN cc_start: 0.7710 (m-40) cc_final: 0.7317 (m-40) REVERT: G 328 LYS cc_start: 0.8144 (mttt) cc_final: 0.7869 (mttt) REVERT: G 329 ARG cc_start: 0.7840 (ptt180) cc_final: 0.7311 (ptt90) REVERT: G 351 ASN cc_start: 0.8629 (t0) cc_final: 0.8306 (t0) REVERT: G 363 TRP cc_start: 0.7424 (t60) cc_final: 0.6819 (t60) REVERT: G 367 ILE cc_start: 0.8605 (tt) cc_final: 0.8280 (pt) REVERT: G 383 ASN cc_start: 0.7594 (m110) cc_final: 0.7114 (m110) REVERT: G 406 ARG cc_start: 0.8028 (mpp-170) cc_final: 0.7564 (mtm-85) REVERT: G 438 ASN cc_start: 0.8594 (OUTLIER) cc_final: 0.8362 (m-40) REVERT: G 449 VAL cc_start: 0.8790 (p) cc_final: 0.8395 (t) REVERT: G 450 ARG cc_start: 0.7579 (ttt180) cc_final: 0.7371 (ttt180) REVERT: G 458 GLN cc_start: 0.7714 (mt0) cc_final: 0.7503 (mt0) REVERT: G 510 ILE cc_start: 0.8455 (mm) cc_final: 0.8095 (mm) REVERT: G 516 ASP cc_start: 0.7144 (t70) cc_final: 0.6891 (t70) REVERT: G 544 LYS cc_start: 0.8755 (tmmt) cc_final: 0.8438 (tmmt) REVERT: G 550 ASN cc_start: 0.8504 (t0) cc_final: 0.8303 (t0) REVERT: G 607 LYS cc_start: 0.7954 (tptt) cc_final: 0.7655 (tptt) REVERT: G 608 ASN cc_start: 0.8622 (t0) cc_final: 0.7988 (t0) REVERT: G 617 PHE cc_start: 0.6959 (p90) cc_final: 0.6653 (p90) REVERT: H 61 ARG cc_start: 0.7929 (mtt180) cc_final: 0.7694 (mtt180) REVERT: H 67 HIS cc_start: 0.7512 (m90) cc_final: 0.7223 (m170) REVERT: H 69 ILE cc_start: 0.8063 (mm) cc_final: 0.7723 (tp) REVERT: H 101 SER cc_start: 0.7751 (m) cc_final: 0.7448 (t) REVERT: H 113 CYS cc_start: 0.7502 (t) cc_final: 0.7066 (t) REVERT: H 125 PHE cc_start: 0.7885 (t80) cc_final: 0.7676 (t80) REVERT: H 184 LYS cc_start: 0.8655 (mmmt) cc_final: 0.8324 (mmmt) REVERT: H 223 GLU cc_start: 0.7101 (tm-30) cc_final: 0.6393 (tm-30) REVERT: H 234 GLU cc_start: 0.7270 (tt0) cc_final: 0.6786 (tt0) REVERT: H 285 ARG cc_start: 0.7091 (mtm-85) cc_final: 0.6855 (mtm180) REVERT: H 305 VAL cc_start: 0.8364 (t) cc_final: 0.8044 (m) REVERT: H 311 ASP cc_start: 0.6251 (t0) cc_final: 0.5460 (t0) REVERT: H 312 LEU cc_start: 0.7949 (tt) cc_final: 0.7438 (tp) REVERT: H 319 LYS cc_start: 0.9097 (mttt) cc_final: 0.8865 (mttt) REVERT: H 326 ASN cc_start: 0.7606 (m-40) cc_final: 0.7123 (m-40) REVERT: H 328 LYS cc_start: 0.8164 (mttt) cc_final: 0.7828 (mttt) REVERT: H 339 GLN cc_start: 0.7836 (mm-40) cc_final: 0.7579 (mm-40) REVERT: H 341 ARG cc_start: 0.7749 (ptp-110) cc_final: 0.7523 (ptp-110) REVERT: H 351 ASN cc_start: 0.8619 (t0) cc_final: 0.8333 (t160) REVERT: H 367 ILE cc_start: 0.8631 (tt) cc_final: 0.8323 (pt) REVERT: H 380 GLU cc_start: 0.7779 (tt0) cc_final: 0.7444 (tt0) REVERT: H 383 ASN cc_start: 0.7663 (m110) cc_final: 0.7045 (m110) REVERT: H 413 PHE cc_start: 0.6609 (t80) cc_final: 0.6406 (t80) REVERT: H 427 GLU cc_start: 0.7850 (tp30) cc_final: 0.7244 (tp30) REVERT: H 432 LEU cc_start: 0.8697 (tp) cc_final: 0.8325 (mt) REVERT: H 449 VAL cc_start: 0.8854 (p) cc_final: 0.8645 (t) REVERT: H 458 GLN cc_start: 0.7796 (mt0) cc_final: 0.7434 (mt0) REVERT: H 484 TYR cc_start: 0.8441 (m-80) cc_final: 0.8133 (m-80) REVERT: H 496 THR cc_start: 0.8076 (m) cc_final: 0.7845 (p) REVERT: H 497 VAL cc_start: 0.8308 (m) cc_final: 0.8055 (p) REVERT: H 544 LYS cc_start: 0.8799 (tmmt) cc_final: 0.8585 (tmmt) REVERT: H 549 ASN cc_start: 0.7428 (m-40) cc_final: 0.6595 (m-40) REVERT: H 608 ASN cc_start: 0.8860 (t0) cc_final: 0.8519 (t0) outliers start: 50 outliers final: 34 residues processed: 1496 average time/residue: 0.2449 time to fit residues: 549.7945 Evaluate side-chains 1324 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 1286 time to evaluate : 1.159 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 HIS Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain B residue 261 VAL Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 605 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 261 VAL Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 411 THR Chi-restraints excluded: chain C residue 438 ASN Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 364 HIS Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 441 TRP Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 261 VAL Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 438 ASN Chi-restraints excluded: chain F residue 261 VAL Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 441 TRP Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 67 HIS Chi-restraints excluded: chain G residue 261 VAL Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 438 ASN Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 261 VAL Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 441 TRP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 197 optimal weight: 0.8980 chunk 388 optimal weight: 0.4980 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 0.8980 chunk 132 optimal weight: 2.9990 chunk 261 optimal weight: 3.9990 chunk 248 optimal weight: 0.5980 chunk 207 optimal weight: 0.5980 chunk 401 optimal weight: 0.7980 chunk 155 optimal weight: 10.0000 chunk 244 optimal weight: 0.6980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 75 HIS A 399 ASN A 622 ASN C 399 ASN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 273 ASN D 399 ASN E 75 HIS E 399 ASN E 550 ASN F 273 ASN F 351 ASN F 372 GLN ** F 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 604 GLN F 624 ASN G 75 HIS G 399 ASN ** G 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 372 GLN H 399 ASN H 622 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3833 r_free = 0.3833 target = 0.140764 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3435 r_free = 0.3435 target = 0.114311 restraints weight = 59560.910| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3498 r_free = 0.3498 target = 0.118557 restraints weight = 30214.154| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3544 r_free = 0.3544 target = 0.121547 restraints weight = 19336.034| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3571 r_free = 0.3571 target = 0.123379 restraints weight = 14192.714| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3586 r_free = 0.3586 target = 0.124397 restraints weight = 11601.864| |-----------------------------------------------------------------------------| r_work (final): 0.3583 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7231 moved from start: 0.2482 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 33757 Z= 0.158 Angle : 0.642 8.351 45697 Z= 0.332 Chirality : 0.044 0.185 5059 Planarity : 0.005 0.082 5909 Dihedral : 5.036 58.564 4549 Min Nonbonded Distance : 2.385 Molprobity Statistics. All-atom Clashscore : 11.01 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.49 % Favored : 94.33 % Rotamer: Outliers : 3.05 % Allowed : 11.93 % Favored : 85.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.33 (0.14), residues: 4004 helix: 0.51 (0.13), residues: 1488 sheet: -0.17 (0.18), residues: 912 loop : -0.83 (0.16), residues: 1604 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG C 160 TYR 0.016 0.002 TYR E 537 PHE 0.022 0.002 PHE A 520 TRP 0.016 0.001 TRP B 441 HIS 0.008 0.001 HIS A 67 Details of bonding type rmsd covalent geometry : bond 0.00336 (33757) covalent geometry : angle 0.64182 (45697) hydrogen bonds : bond 0.04915 ( 1389) hydrogen bonds : angle 6.40084 ( 3813) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1431 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 1322 time to evaluate : 1.087 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ARG cc_start: 0.7877 (mtt180) cc_final: 0.7434 (mtt180) REVERT: A 67 HIS cc_start: 0.8154 (OUTLIER) cc_final: 0.7749 (m90) REVERT: A 69 ILE cc_start: 0.8455 (mm) cc_final: 0.8030 (tp) REVERT: A 101 SER cc_start: 0.7554 (m) cc_final: 0.7252 (t) REVERT: A 113 CYS cc_start: 0.7529 (t) cc_final: 0.7057 (t) REVERT: A 125 PHE cc_start: 0.7859 (t80) cc_final: 0.7614 (t80) REVERT: A 155 ARG cc_start: 0.8485 (mtm-85) cc_final: 0.8278 (ptp90) REVERT: A 179 MET cc_start: 0.7649 (ptp) cc_final: 0.7277 (ptp) REVERT: A 180 PHE cc_start: 0.7698 (m-80) cc_final: 0.7451 (m-80) REVERT: A 199 ARG cc_start: 0.7914 (mtp180) cc_final: 0.7480 (mtp180) REVERT: A 223 GLU cc_start: 0.6764 (tm-30) cc_final: 0.5959 (tm-30) REVERT: A 234 GLU cc_start: 0.6927 (tt0) cc_final: 0.6503 (tt0) REVERT: A 311 ASP cc_start: 0.6474 (t0) cc_final: 0.5350 (t0) REVERT: A 313 ARG cc_start: 0.8242 (ttm-80) cc_final: 0.7953 (ttm-80) REVERT: A 329 ARG cc_start: 0.7996 (ptt180) cc_final: 0.7787 (ptt90) REVERT: A 344 GLU cc_start: 0.7687 (tt0) cc_final: 0.7410 (tt0) REVERT: A 351 ASN cc_start: 0.8651 (t0) cc_final: 0.8297 (t0) REVERT: A 363 TRP cc_start: 0.7512 (t60) cc_final: 0.6963 (t60) REVERT: A 367 ILE cc_start: 0.8745 (tt) cc_final: 0.8430 (pt) REVERT: A 383 ASN cc_start: 0.7043 (m110) cc_final: 0.6775 (m110) REVERT: A 394 ARG cc_start: 0.8491 (mtm-85) cc_final: 0.8215 (mtm-85) REVERT: A 405 HIS cc_start: 0.6997 (t-170) cc_final: 0.6782 (t-170) REVERT: A 406 ARG cc_start: 0.8172 (mpp-170) cc_final: 0.7828 (mtm-85) REVERT: A 435 GLN cc_start: 0.7043 (mp10) cc_final: 0.6770 (mp10) REVERT: A 449 VAL cc_start: 0.8726 (p) cc_final: 0.8327 (t) REVERT: A 453 ARG cc_start: 0.8192 (ttt180) cc_final: 0.7981 (ttt90) REVERT: A 484 TYR cc_start: 0.7964 (m-80) cc_final: 0.7690 (m-80) REVERT: A 492 GLN cc_start: 0.7670 (mt0) cc_final: 0.7204 (mt0) REVERT: A 502 GLN cc_start: 0.8112 (tp40) cc_final: 0.7707 (tp-100) REVERT: A 510 ILE cc_start: 0.8593 (mm) cc_final: 0.8222 (mm) REVERT: A 519 GLN cc_start: 0.7735 (mt0) cc_final: 0.7412 (mt0) REVERT: A 544 LYS cc_start: 0.8602 (tmmt) cc_final: 0.8278 (tmmt) REVERT: A 550 ASN cc_start: 0.8259 (t0) cc_final: 0.8007 (t0) REVERT: A 584 ASP cc_start: 0.7120 (m-30) cc_final: 0.6687 (m-30) REVERT: A 607 LYS cc_start: 0.8133 (tptt) cc_final: 0.7764 (tptt) REVERT: A 608 ASN cc_start: 0.8762 (t0) cc_final: 0.8037 (t0) REVERT: B 61 ARG cc_start: 0.8293 (mtt90) cc_final: 0.7524 (mtm110) REVERT: B 69 ILE cc_start: 0.8247 (mm) cc_final: 0.7918 (tp) REVERT: B 79 ARG cc_start: 0.7285 (ptt90) cc_final: 0.6964 (ptm-80) REVERT: B 119 GLU cc_start: 0.6810 (pm20) cc_final: 0.6259 (pm20) REVERT: B 128 SER cc_start: 0.7384 (t) cc_final: 0.7037 (p) REVERT: B 158 TRP cc_start: 0.8317 (t-100) cc_final: 0.8030 (t-100) REVERT: B 166 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7225 (mt-10) REVERT: B 184 LYS cc_start: 0.8700 (mmmt) cc_final: 0.8447 (mmmt) REVERT: B 219 LEU cc_start: 0.7789 (mt) cc_final: 0.7547 (mt) REVERT: B 223 GLU cc_start: 0.7023 (tm-30) cc_final: 0.6291 (tm-30) REVERT: B 234 GLU cc_start: 0.6835 (tt0) cc_final: 0.6431 (tt0) REVERT: B 255 ARG cc_start: 0.7539 (ttp80) cc_final: 0.7192 (ttp80) REVERT: B 305 VAL cc_start: 0.8620 (t) cc_final: 0.8285 (m) REVERT: B 310 ASP cc_start: 0.6513 (m-30) cc_final: 0.6157 (m-30) REVERT: B 324 LYS cc_start: 0.8510 (mttt) cc_final: 0.8110 (mttt) REVERT: B 326 ASN cc_start: 0.7800 (m-40) cc_final: 0.7395 (m-40) REVERT: B 329 ARG cc_start: 0.8203 (ptt180) cc_final: 0.6163 (ptt90) REVERT: B 338 GLN cc_start: 0.7675 (tm-30) cc_final: 0.7408 (tm-30) REVERT: B 341 ARG cc_start: 0.7939 (ptp-110) cc_final: 0.7647 (mtm-85) REVERT: B 344 GLU cc_start: 0.7536 (tt0) cc_final: 0.7282 (tm-30) REVERT: B 350 PHE cc_start: 0.8304 (m-80) cc_final: 0.7946 (m-80) REVERT: B 376 GLU cc_start: 0.8165 (mt-10) cc_final: 0.7906 (mt-10) REVERT: B 380 GLU cc_start: 0.7952 (tt0) cc_final: 0.7608 (tt0) REVERT: B 394 ARG cc_start: 0.8403 (mtt180) cc_final: 0.7890 (mtm-85) REVERT: B 406 ARG cc_start: 0.8144 (mpp-170) cc_final: 0.7597 (mpp-170) REVERT: B 427 GLU cc_start: 0.7812 (tp30) cc_final: 0.7139 (tp30) REVERT: B 432 LEU cc_start: 0.8623 (tp) cc_final: 0.8321 (mt) REVERT: B 453 ARG cc_start: 0.8162 (ttt180) cc_final: 0.7734 (ttt-90) REVERT: B 474 TRP cc_start: 0.8768 (m100) cc_final: 0.7820 (m100) REVERT: B 484 TYR cc_start: 0.8307 (m-80) cc_final: 0.7972 (m-10) REVERT: B 509 ASP cc_start: 0.7726 (m-30) cc_final: 0.7160 (m-30) REVERT: B 535 GLN cc_start: 0.8103 (tt0) cc_final: 0.7866 (tt0) REVERT: B 537 TYR cc_start: 0.8535 (t80) cc_final: 0.8297 (t80) REVERT: B 541 VAL cc_start: 0.8902 (t) cc_final: 0.8546 (t) REVERT: B 544 LYS cc_start: 0.8738 (tmmt) cc_final: 0.8477 (tmmt) REVERT: B 549 ASN cc_start: 0.7197 (m-40) cc_final: 0.6765 (m-40) REVERT: B 608 ASN cc_start: 0.8741 (t0) cc_final: 0.8296 (t0) REVERT: C 67 HIS cc_start: 0.8166 (OUTLIER) cc_final: 0.7923 (t70) REVERT: C 69 ILE cc_start: 0.8607 (mm) cc_final: 0.7966 (tp) REVERT: C 101 SER cc_start: 0.7683 (m) cc_final: 0.7272 (t) REVERT: C 113 CYS cc_start: 0.7396 (t) cc_final: 0.6890 (t) REVERT: C 125 PHE cc_start: 0.7848 (t80) cc_final: 0.7596 (t80) REVERT: C 166 GLU cc_start: 0.8071 (mt-10) cc_final: 0.7507 (mp0) REVERT: C 170 GLN cc_start: 0.7806 (tp40) cc_final: 0.7348 (tp40) REVERT: C 179 MET cc_start: 0.7651 (ptp) cc_final: 0.7242 (ptp) REVERT: C 184 LYS cc_start: 0.8863 (mmmt) cc_final: 0.8556 (mmmt) REVERT: C 199 ARG cc_start: 0.7770 (mtp180) cc_final: 0.7066 (mtp-110) REVERT: C 273 ASN cc_start: 0.8255 (t0) cc_final: 0.8052 (t0) REVERT: C 282 THR cc_start: 0.8233 (p) cc_final: 0.7912 (p) REVERT: C 290 LEU cc_start: 0.8381 (tp) cc_final: 0.8161 (tt) REVERT: C 310 ASP cc_start: 0.6871 (p0) cc_final: 0.6447 (p0) REVERT: C 311 ASP cc_start: 0.6756 (t0) cc_final: 0.5984 (t0) REVERT: C 326 ASN cc_start: 0.7850 (m-40) cc_final: 0.7519 (m-40) REVERT: C 328 LYS cc_start: 0.8078 (mttt) cc_final: 0.7682 (mttt) REVERT: C 329 ARG cc_start: 0.7926 (ptt180) cc_final: 0.6006 (ptm-80) REVERT: C 363 TRP cc_start: 0.7435 (t60) cc_final: 0.6988 (t60) REVERT: C 366 SER cc_start: 0.8021 (t) cc_final: 0.7783 (t) REVERT: C 367 ILE cc_start: 0.8779 (tt) cc_final: 0.8439 (pt) REVERT: C 383 ASN cc_start: 0.7248 (m110) cc_final: 0.6914 (m110) REVERT: C 449 VAL cc_start: 0.8760 (p) cc_final: 0.8450 (t) REVERT: C 453 ARG cc_start: 0.8292 (ttt180) cc_final: 0.8074 (ttp80) REVERT: C 461 GLU cc_start: 0.7239 (mt-10) cc_final: 0.7023 (mt-10) REVERT: C 474 TRP cc_start: 0.8439 (m100) cc_final: 0.7468 (m100) REVERT: C 495 ARG cc_start: 0.7482 (ttt180) cc_final: 0.7129 (tmt170) REVERT: C 496 THR cc_start: 0.8198 (m) cc_final: 0.7880 (p) REVERT: C 502 GLN cc_start: 0.8060 (tp-100) cc_final: 0.7622 (tp-100) REVERT: C 510 ILE cc_start: 0.8544 (mm) cc_final: 0.8207 (mm) REVERT: C 514 ILE cc_start: 0.7980 (mm) cc_final: 0.7714 (mm) REVERT: C 541 VAL cc_start: 0.8846 (t) cc_final: 0.8298 (p) REVERT: C 544 LYS cc_start: 0.8623 (tmmt) cc_final: 0.8317 (tmmt) REVERT: C 554 THR cc_start: 0.8050 (m) cc_final: 0.7657 (t) REVERT: C 584 ASP cc_start: 0.7120 (m-30) cc_final: 0.6608 (m-30) REVERT: C 607 LYS cc_start: 0.8046 (tptt) cc_final: 0.7574 (tptt) REVERT: C 608 ASN cc_start: 0.8776 (t0) cc_final: 0.8022 (t0) REVERT: C 625 SER cc_start: 0.8587 (p) cc_final: 0.8311 (t) REVERT: D 69 ILE cc_start: 0.8541 (mm) cc_final: 0.8326 (tp) REVERT: D 79 ARG cc_start: 0.7680 (ptt90) cc_final: 0.7095 (ptt90) REVERT: D 101 SER cc_start: 0.7240 (m) cc_final: 0.6893 (t) REVERT: D 113 CYS cc_start: 0.7587 (t) cc_final: 0.7093 (t) REVERT: D 125 PHE cc_start: 0.7933 (t80) cc_final: 0.7621 (t80) REVERT: D 223 GLU cc_start: 0.6801 (tm-30) cc_final: 0.6148 (tm-30) REVERT: D 234 GLU cc_start: 0.6867 (tt0) cc_final: 0.6483 (tt0) REVERT: D 282 THR cc_start: 0.8381 (p) cc_final: 0.8000 (t) REVERT: D 304 ILE cc_start: 0.7230 (mt) cc_final: 0.7029 (mp) REVERT: D 305 VAL cc_start: 0.8576 (t) cc_final: 0.8176 (m) REVERT: D 311 ASP cc_start: 0.6466 (t0) cc_final: 0.5447 (t0) REVERT: D 326 ASN cc_start: 0.7748 (m-40) cc_final: 0.7301 (m-40) REVERT: D 338 GLN cc_start: 0.7653 (tm-30) cc_final: 0.7399 (tp-100) REVERT: D 341 ARG cc_start: 0.7799 (ptp-110) cc_final: 0.7511 (mtm180) REVERT: D 350 PHE cc_start: 0.8212 (m-80) cc_final: 0.7794 (m-80) REVERT: D 367 ILE cc_start: 0.8692 (tt) cc_final: 0.8431 (pt) REVERT: D 380 GLU cc_start: 0.7690 (tt0) cc_final: 0.7467 (tt0) REVERT: D 383 ASN cc_start: 0.7637 (m110) cc_final: 0.7345 (t0) REVERT: D 400 ARG cc_start: 0.7635 (ptp-170) cc_final: 0.7248 (ttp80) REVERT: D 406 ARG cc_start: 0.8221 (mpp-170) cc_final: 0.7743 (mpp-170) REVERT: D 425 ILE cc_start: 0.7277 (tp) cc_final: 0.7011 (tp) REVERT: D 449 VAL cc_start: 0.8635 (p) cc_final: 0.8341 (t) REVERT: D 453 ARG cc_start: 0.8245 (ttt180) cc_final: 0.7844 (ttt90) REVERT: D 458 GLN cc_start: 0.7974 (mt0) cc_final: 0.7724 (mt0) REVERT: D 484 TYR cc_start: 0.8289 (m-80) cc_final: 0.7804 (m-10) REVERT: D 537 TYR cc_start: 0.8507 (t80) cc_final: 0.8266 (t80) REVERT: D 541 VAL cc_start: 0.8862 (t) cc_final: 0.8615 (t) REVERT: D 542 PHE cc_start: 0.8592 (m-80) cc_final: 0.8368 (m-80) REVERT: D 549 ASN cc_start: 0.7306 (m-40) cc_final: 0.6970 (m-40) REVERT: D 608 ASN cc_start: 0.8789 (t0) cc_final: 0.8324 (t0) REVERT: E 79 ARG cc_start: 0.7379 (ptt90) cc_final: 0.6914 (ttp-110) REVERT: E 101 SER cc_start: 0.7604 (m) cc_final: 0.7272 (t) REVERT: E 113 CYS cc_start: 0.7713 (t) cc_final: 0.7312 (t) REVERT: E 125 PHE cc_start: 0.7960 (t80) cc_final: 0.7660 (t80) REVERT: E 158 TRP cc_start: 0.8447 (t-100) cc_final: 0.8245 (t-100) REVERT: E 170 GLN cc_start: 0.7803 (tp40) cc_final: 0.7200 (tp40) REVERT: E 179 MET cc_start: 0.7557 (ptp) cc_final: 0.7158 (ptp) REVERT: E 184 LYS cc_start: 0.8866 (mmmt) cc_final: 0.8637 (mmmt) REVERT: E 188 ASP cc_start: 0.7323 (p0) cc_final: 0.7049 (p0) REVERT: E 199 ARG cc_start: 0.7862 (mtp180) cc_final: 0.7348 (mtp180) REVERT: E 240 ARG cc_start: 0.7684 (ptt180) cc_final: 0.7448 (ptt180) REVERT: E 273 ASN cc_start: 0.8296 (t0) cc_final: 0.8073 (t0) REVERT: E 282 THR cc_start: 0.8236 (p) cc_final: 0.7566 (t) REVERT: E 314 SER cc_start: 0.8723 (m) cc_final: 0.8439 (p) REVERT: E 326 ASN cc_start: 0.7783 (m-40) cc_final: 0.7372 (m-40) REVERT: E 328 LYS cc_start: 0.8037 (mttt) cc_final: 0.7632 (mttt) REVERT: E 351 ASN cc_start: 0.8521 (t0) cc_final: 0.8106 (t0) REVERT: E 363 TRP cc_start: 0.7441 (t60) cc_final: 0.7008 (t60) REVERT: E 367 ILE cc_start: 0.8691 (tt) cc_final: 0.8399 (pt) REVERT: E 383 ASN cc_start: 0.7168 (m110) cc_final: 0.6866 (m110) REVERT: E 394 ARG cc_start: 0.8041 (mtm-85) cc_final: 0.7815 (mtm-85) REVERT: E 400 ARG cc_start: 0.7553 (ptp-170) cc_final: 0.7173 (ttp80) REVERT: E 406 ARG cc_start: 0.8195 (mpp-170) cc_final: 0.7935 (mpp-170) REVERT: E 432 LEU cc_start: 0.8565 (tp) cc_final: 0.8203 (mt) REVERT: E 435 GLN cc_start: 0.7307 (mm-40) cc_final: 0.6958 (mp10) REVERT: E 449 VAL cc_start: 0.8561 (p) cc_final: 0.8216 (t) REVERT: E 453 ARG cc_start: 0.7983 (ttt180) cc_final: 0.7738 (ttt90) REVERT: E 454 VAL cc_start: 0.8360 (t) cc_final: 0.8129 (p) REVERT: E 467 GLN cc_start: 0.7992 (mt0) cc_final: 0.7730 (mt0) REVERT: E 470 LYS cc_start: 0.8247 (mttt) cc_final: 0.8000 (mttt) REVERT: E 474 TRP cc_start: 0.8380 (m100) cc_final: 0.7609 (m100) REVERT: E 486 MET cc_start: 0.8011 (mtp) cc_final: 0.7704 (mtp) REVERT: E 496 THR cc_start: 0.7989 (m) cc_final: 0.7761 (p) REVERT: E 510 ILE cc_start: 0.8429 (mm) cc_final: 0.7984 (mm) REVERT: E 544 LYS cc_start: 0.8585 (tmmt) cc_final: 0.8291 (tmmt) REVERT: E 607 LYS cc_start: 0.7898 (tptt) cc_final: 0.7524 (tptt) REVERT: E 608 ASN cc_start: 0.8733 (t0) cc_final: 0.7965 (t0) REVERT: F 69 ILE cc_start: 0.8392 (mm) cc_final: 0.8108 (tp) REVERT: F 79 ARG cc_start: 0.7414 (ptt90) cc_final: 0.6785 (ttp-110) REVERT: F 184 LYS cc_start: 0.8679 (mmmt) cc_final: 0.8475 (mmmt) REVERT: F 188 ASP cc_start: 0.7150 (p0) cc_final: 0.6528 (p0) REVERT: F 199 ARG cc_start: 0.7860 (mtp180) cc_final: 0.7467 (mtp180) REVERT: F 240 ARG cc_start: 0.7890 (ptt180) cc_final: 0.7523 (ptp90) REVERT: F 290 LEU cc_start: 0.8479 (tp) cc_final: 0.8273 (tt) REVERT: F 304 ILE cc_start: 0.7229 (mt) cc_final: 0.7017 (mp) REVERT: F 311 ASP cc_start: 0.6552 (t0) cc_final: 0.5416 (t0) REVERT: F 326 ASN cc_start: 0.7788 (m-40) cc_final: 0.7282 (m-40) REVERT: F 328 LYS cc_start: 0.8280 (mttt) cc_final: 0.7842 (mttt) REVERT: F 338 GLN cc_start: 0.7793 (tp40) cc_final: 0.7435 (tp-100) REVERT: F 350 PHE cc_start: 0.8074 (m-80) cc_final: 0.7830 (m-80) REVERT: F 374 ARG cc_start: 0.7983 (ttt180) cc_final: 0.7680 (ttt-90) REVERT: F 376 GLU cc_start: 0.8235 (mt-10) cc_final: 0.7931 (mt-10) REVERT: F 383 ASN cc_start: 0.7520 (m110) cc_final: 0.7257 (t0) REVERT: F 394 ARG cc_start: 0.8002 (mtt180) cc_final: 0.7372 (mtm-85) REVERT: F 406 ARG cc_start: 0.8200 (mpp-170) cc_final: 0.7557 (mpp-170) REVERT: F 409 GLU cc_start: 0.7865 (pt0) cc_final: 0.7178 (pt0) REVERT: F 425 ILE cc_start: 0.7086 (tp) cc_final: 0.6771 (tp) REVERT: F 427 GLU cc_start: 0.8186 (tp30) cc_final: 0.7653 (tp30) REVERT: F 449 VAL cc_start: 0.8731 (p) cc_final: 0.8440 (t) REVERT: F 453 ARG cc_start: 0.8266 (ttt180) cc_final: 0.7790 (ttt90) REVERT: F 470 LYS cc_start: 0.8125 (mttt) cc_final: 0.7924 (mtmt) REVERT: F 479 GLU cc_start: 0.7007 (tt0) cc_final: 0.5911 (tt0) REVERT: F 484 TYR cc_start: 0.8205 (m-80) cc_final: 0.7672 (m-10) REVERT: F 502 GLN cc_start: 0.8143 (tp40) cc_final: 0.7840 (tp40) REVERT: F 514 ILE cc_start: 0.7925 (mm) cc_final: 0.7700 (mm) REVERT: F 541 VAL cc_start: 0.8924 (t) cc_final: 0.8724 (t) REVERT: F 544 LYS cc_start: 0.8661 (tmmt) cc_final: 0.8400 (tmmt) REVERT: F 549 ASN cc_start: 0.7264 (m-40) cc_final: 0.6933 (m-40) REVERT: F 554 THR cc_start: 0.8037 (m) cc_final: 0.7723 (t) REVERT: F 607 LYS cc_start: 0.7992 (tptt) cc_final: 0.7486 (tptt) REVERT: F 608 ASN cc_start: 0.8705 (t0) cc_final: 0.7922 (t0) REVERT: G 79 ARG cc_start: 0.7545 (ptt90) cc_final: 0.6987 (ttp-110) REVERT: G 101 SER cc_start: 0.7385 (m) cc_final: 0.7067 (t) REVERT: G 113 CYS cc_start: 0.7657 (t) cc_final: 0.7135 (t) REVERT: G 125 PHE cc_start: 0.7791 (t80) cc_final: 0.7523 (t80) REVERT: G 179 MET cc_start: 0.7574 (ptp) cc_final: 0.7227 (ptp) REVERT: G 285 ARG cc_start: 0.7427 (mtp180) cc_final: 0.7183 (ttp-170) REVERT: G 311 ASP cc_start: 0.6563 (t0) cc_final: 0.5950 (t0) REVERT: G 326 ASN cc_start: 0.7944 (m-40) cc_final: 0.7489 (m-40) REVERT: G 328 LYS cc_start: 0.8097 (mttt) cc_final: 0.7873 (mttt) REVERT: G 329 ARG cc_start: 0.7938 (ptt180) cc_final: 0.6594 (ptt90) REVERT: G 347 ASN cc_start: 0.7864 (m-40) cc_final: 0.7626 (m-40) REVERT: G 351 ASN cc_start: 0.8525 (t0) cc_final: 0.8277 (t0) REVERT: G 363 TRP cc_start: 0.7507 (t60) cc_final: 0.6994 (t60) REVERT: G 367 ILE cc_start: 0.8668 (tt) cc_final: 0.8388 (pt) REVERT: G 381 LEU cc_start: 0.8956 (tp) cc_final: 0.8599 (tp) REVERT: G 383 ASN cc_start: 0.7200 (m110) cc_final: 0.6643 (m110) REVERT: G 394 ARG cc_start: 0.8287 (mtm-85) cc_final: 0.8026 (mtm-85) REVERT: G 406 ARG cc_start: 0.8264 (mpp-170) cc_final: 0.7936 (mpp-170) REVERT: G 409 GLU cc_start: 0.8351 (mt-10) cc_final: 0.8149 (mt-10) REVERT: G 435 GLN cc_start: 0.7386 (mm-40) cc_final: 0.7081 (mp10) REVERT: G 447 SER cc_start: 0.8223 (t) cc_final: 0.7986 (t) REVERT: G 449 VAL cc_start: 0.8721 (p) cc_final: 0.8351 (t) REVERT: G 453 ARG cc_start: 0.8086 (ttt180) cc_final: 0.7735 (ttt90) REVERT: G 454 VAL cc_start: 0.8576 (t) cc_final: 0.8333 (p) REVERT: G 461 GLU cc_start: 0.7340 (mt-10) cc_final: 0.6962 (mt-10) REVERT: G 502 GLN cc_start: 0.8145 (tp40) cc_final: 0.7746 (tp-100) REVERT: G 510 ILE cc_start: 0.8435 (mm) cc_final: 0.8134 (mm) REVERT: G 514 ILE cc_start: 0.8336 (mm) cc_final: 0.8064 (mm) REVERT: G 541 VAL cc_start: 0.8954 (t) cc_final: 0.8572 (p) REVERT: G 544 LYS cc_start: 0.8680 (tmmt) cc_final: 0.8360 (tmmt) REVERT: G 554 THR cc_start: 0.8057 (m) cc_final: 0.7656 (t) REVERT: G 584 ASP cc_start: 0.7269 (m-30) cc_final: 0.7048 (m-30) REVERT: G 608 ASN cc_start: 0.8653 (t0) cc_final: 0.8148 (t0) REVERT: H 69 ILE cc_start: 0.8433 (mm) cc_final: 0.8067 (tp) REVERT: H 79 ARG cc_start: 0.7353 (ptt90) cc_final: 0.7018 (ptm-80) REVERT: H 125 PHE cc_start: 0.7978 (t80) cc_final: 0.7746 (t80) REVERT: H 184 LYS cc_start: 0.8706 (mmmt) cc_final: 0.8402 (mmmt) REVERT: H 198 LEU cc_start: 0.7812 (OUTLIER) cc_final: 0.7390 (pp) REVERT: H 199 ARG cc_start: 0.7831 (mtp180) cc_final: 0.7557 (mtp180) REVERT: H 223 GLU cc_start: 0.6882 (tm-30) cc_final: 0.6068 (tm-30) REVERT: H 234 GLU cc_start: 0.7011 (tt0) cc_final: 0.6469 (tt0) REVERT: H 240 ARG cc_start: 0.7911 (OUTLIER) cc_final: 0.7629 (ttp80) REVERT: H 247 LEU cc_start: 0.8184 (mt) cc_final: 0.7982 (mt) REVERT: H 285 ARG cc_start: 0.7298 (mtm-85) cc_final: 0.6939 (ttm110) REVERT: H 305 VAL cc_start: 0.8530 (t) cc_final: 0.8177 (m) REVERT: H 311 ASP cc_start: 0.6380 (t0) cc_final: 0.5931 (t0) REVERT: H 314 SER cc_start: 0.8652 (m) cc_final: 0.8434 (p) REVERT: H 316 GLU cc_start: 0.6992 (mt-10) cc_final: 0.6764 (mt-10) REVERT: H 326 ASN cc_start: 0.7797 (m-40) cc_final: 0.7338 (m-40) REVERT: H 328 LYS cc_start: 0.8227 (mttt) cc_final: 0.7850 (mttt) REVERT: H 363 TRP cc_start: 0.7585 (t60) cc_final: 0.7365 (t60) REVERT: H 367 ILE cc_start: 0.8632 (tt) cc_final: 0.8393 (pt) REVERT: H 376 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7938 (mt-10) REVERT: H 380 GLU cc_start: 0.7935 (tt0) cc_final: 0.7579 (tt0) REVERT: H 383 ASN cc_start: 0.7534 (m110) cc_final: 0.7321 (t0) REVERT: H 405 HIS cc_start: 0.7061 (t-170) cc_final: 0.6819 (t-170) REVERT: H 406 ARG cc_start: 0.8237 (mpp-170) cc_final: 0.7820 (mtm-85) REVERT: H 412 VAL cc_start: 0.8487 (t) cc_final: 0.8218 (m) REVERT: H 413 PHE cc_start: 0.6769 (t80) cc_final: 0.6444 (t80) REVERT: H 425 ILE cc_start: 0.7278 (tp) cc_final: 0.6958 (tp) REVERT: H 432 LEU cc_start: 0.8674 (tp) cc_final: 0.8451 (mt) REVERT: H 453 ARG cc_start: 0.8250 (ttt180) cc_final: 0.7948 (ttt90) REVERT: H 467 GLN cc_start: 0.8205 (mt0) cc_final: 0.8005 (mt0) REVERT: H 474 TRP cc_start: 0.8562 (m100) cc_final: 0.7493 (m100) REVERT: H 502 GLN cc_start: 0.8127 (tp40) cc_final: 0.7838 (tp40) REVERT: H 541 VAL cc_start: 0.8902 (t) cc_final: 0.8642 (p) REVERT: H 544 LYS cc_start: 0.8718 (tmmt) cc_final: 0.8444 (tmmt) REVERT: H 549 ASN cc_start: 0.7245 (m-40) cc_final: 0.6873 (m-40) REVERT: H 554 THR cc_start: 0.8015 (m) cc_final: 0.7723 (t) REVERT: H 608 ASN cc_start: 0.8906 (t0) cc_final: 0.8501 (t0) outliers start: 109 outliers final: 79 residues processed: 1386 average time/residue: 0.2366 time to fit residues: 501.0168 Evaluate side-chains 1319 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 83 poor density : 1236 time to evaluate : 1.076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 HIS Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 521 MET Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 441 TRP Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 411 THR Chi-restraints excluded: chain C residue 557 ILE Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain D residue 67 HIS Chi-restraints excluded: chain D residue 171 GLU Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 364 HIS Chi-restraints excluded: chain D residue 384 VAL Chi-restraints excluded: chain D residue 399 ASN Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 441 TRP Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 162 ILE Chi-restraints excluded: chain E residue 261 VAL Chi-restraints excluded: chain E residue 264 SER Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain F residue 67 HIS Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 320 LEU Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 441 TRP Chi-restraints excluded: chain F residue 605 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 295 LEU Chi-restraints excluded: chain G residue 314 SER Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 500 THR Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 103 PHE Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 198 LEU Chi-restraints excluded: chain H residue 240 ARG Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 441 TRP Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 354 optimal weight: 0.3980 chunk 202 optimal weight: 0.0170 chunk 219 optimal weight: 0.5980 chunk 365 optimal weight: 0.9980 chunk 37 optimal weight: 0.2980 chunk 267 optimal weight: 3.9990 chunk 324 optimal weight: 0.7980 chunk 102 optimal weight: 5.9990 chunk 345 optimal weight: 0.5980 chunk 351 optimal weight: 2.9990 chunk 131 optimal weight: 0.7980 overall best weight: 0.3818 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 338 GLN A 399 ASN ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 622 ASN A 624 ASN B 174 GLN B 351 ASN B 372 GLN B 383 ASN ** B 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 467 GLN B 519 GLN ** B 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 386 GLN C 399 ASN C 519 GLN C 549 ASN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 170 GLN D 174 GLN D 372 GLN D 386 GLN D 399 ASN D 535 GLN E 67 HIS E 399 ASN E 519 GLN E 549 ASN F 273 ASN F 372 GLN F 386 GLN F 519 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 67 HIS G 386 GLN G 399 ASN G 519 GLN H 372 GLN H 399 ASN ** H 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 519 GLN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3836 r_free = 0.3836 target = 0.141257 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.114448 restraints weight = 59575.345| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.118789 restraints weight = 30525.753| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.121727 restraints weight = 19477.057| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3575 r_free = 0.3575 target = 0.123737 restraints weight = 14407.103| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3584 r_free = 0.3584 target = 0.124399 restraints weight = 11750.899| |-----------------------------------------------------------------------------| r_work (final): 0.3580 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7227 moved from start: 0.3045 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 33757 Z= 0.129 Angle : 0.604 6.931 45697 Z= 0.312 Chirality : 0.044 0.237 5059 Planarity : 0.004 0.047 5909 Dihedral : 5.060 58.393 4533 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 11.08 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.82 % Favored : 95.00 % Rotamer: Outliers : 3.07 % Allowed : 15.04 % Favored : 81.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.28 (0.14), residues: 4004 helix: 0.62 (0.13), residues: 1482 sheet: -0.23 (0.18), residues: 912 loop : -0.79 (0.16), residues: 1610 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG C 61 TYR 0.019 0.002 TYR B 508 PHE 0.021 0.001 PHE D 444 TRP 0.018 0.001 TRP C 441 HIS 0.006 0.001 HIS A 405 Details of bonding type rmsd covalent geometry : bond 0.00282 (33757) covalent geometry : angle 0.60436 (45697) hydrogen bonds : bond 0.04208 ( 1389) hydrogen bonds : angle 6.06481 ( 3813) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1332 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 1222 time to evaluate : 1.273 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ARG cc_start: 0.7964 (mtt180) cc_final: 0.7755 (mtm-85) REVERT: A 69 ILE cc_start: 0.8453 (mm) cc_final: 0.7983 (tp) REVERT: A 79 ARG cc_start: 0.7551 (ptt90) cc_final: 0.7258 (ptm-80) REVERT: A 101 SER cc_start: 0.7477 (m) cc_final: 0.7134 (t) REVERT: A 113 CYS cc_start: 0.7483 (t) cc_final: 0.7070 (t) REVERT: A 125 PHE cc_start: 0.7853 (t80) cc_final: 0.7651 (t80) REVERT: A 152 GLU cc_start: 0.7656 (mm-30) cc_final: 0.7291 (mm-30) REVERT: A 179 MET cc_start: 0.7622 (ptp) cc_final: 0.7256 (ptp) REVERT: A 180 PHE cc_start: 0.7638 (m-80) cc_final: 0.7408 (m-80) REVERT: A 184 LYS cc_start: 0.8722 (mmmt) cc_final: 0.8119 (mmmt) REVERT: A 199 ARG cc_start: 0.7909 (mtp180) cc_final: 0.7367 (mtp180) REVERT: A 223 GLU cc_start: 0.6753 (tm-30) cc_final: 0.6018 (tm-30) REVERT: A 234 GLU cc_start: 0.6899 (tt0) cc_final: 0.6541 (tt0) REVERT: A 311 ASP cc_start: 0.6216 (t0) cc_final: 0.5886 (t0) REVERT: A 323 ARG cc_start: 0.7998 (tpp80) cc_final: 0.7754 (ttm110) REVERT: A 338 GLN cc_start: 0.7903 (tp40) cc_final: 0.7637 (tp-100) REVERT: A 344 GLU cc_start: 0.7604 (tt0) cc_final: 0.7370 (tt0) REVERT: A 351 ASN cc_start: 0.8592 (t0) cc_final: 0.8173 (t0) REVERT: A 363 TRP cc_start: 0.7530 (t60) cc_final: 0.6978 (t60) REVERT: A 367 ILE cc_start: 0.8680 (tt) cc_final: 0.8388 (pt) REVERT: A 374 ARG cc_start: 0.8177 (ttt180) cc_final: 0.7958 (ttt90) REVERT: A 375 GLU cc_start: 0.8314 (mm-30) cc_final: 0.8086 (mt-10) REVERT: A 383 ASN cc_start: 0.7079 (m110) cc_final: 0.6660 (m110) REVERT: A 406 ARG cc_start: 0.8205 (mpp-170) cc_final: 0.7905 (mpp-170) REVERT: A 435 GLN cc_start: 0.7206 (OUTLIER) cc_final: 0.6822 (mp10) REVERT: A 449 VAL cc_start: 0.8723 (p) cc_final: 0.8373 (t) REVERT: A 453 ARG cc_start: 0.8127 (ttt180) cc_final: 0.7688 (ttt90) REVERT: A 467 GLN cc_start: 0.7972 (mt0) cc_final: 0.7504 (mt0) REVERT: A 510 ILE cc_start: 0.8584 (mm) cc_final: 0.8220 (mm) REVERT: A 519 GLN cc_start: 0.7648 (mt0) cc_final: 0.7315 (mt0) REVERT: A 544 LYS cc_start: 0.8528 (tmmt) cc_final: 0.8199 (tmmt) REVERT: A 550 ASN cc_start: 0.8273 (t0) cc_final: 0.8020 (t0) REVERT: A 584 ASP cc_start: 0.7089 (m-30) cc_final: 0.6450 (m-30) REVERT: A 607 LYS cc_start: 0.8079 (tptt) cc_final: 0.7715 (tptt) REVERT: A 608 ASN cc_start: 0.8795 (t0) cc_final: 0.8089 (t0) REVERT: B 79 ARG cc_start: 0.7344 (ptt90) cc_final: 0.7074 (ptm-80) REVERT: B 119 GLU cc_start: 0.6865 (pm20) cc_final: 0.6342 (pm20) REVERT: B 128 SER cc_start: 0.7353 (t) cc_final: 0.7003 (p) REVERT: B 158 TRP cc_start: 0.8318 (t-100) cc_final: 0.8001 (t-100) REVERT: B 170 GLN cc_start: 0.8152 (tm-30) cc_final: 0.7880 (tm-30) REVERT: B 184 LYS cc_start: 0.8722 (mmmt) cc_final: 0.8450 (mmmt) REVERT: B 223 GLU cc_start: 0.7050 (tm-30) cc_final: 0.6334 (tm-30) REVERT: B 234 GLU cc_start: 0.6803 (tt0) cc_final: 0.6429 (tt0) REVERT: B 255 ARG cc_start: 0.7559 (ttp80) cc_final: 0.7133 (ttp80) REVERT: B 295 LEU cc_start: 0.7883 (mm) cc_final: 0.7639 (mm) REVERT: B 305 VAL cc_start: 0.8574 (t) cc_final: 0.8226 (m) REVERT: B 310 ASP cc_start: 0.6515 (m-30) cc_final: 0.6095 (m-30) REVERT: B 324 LYS cc_start: 0.8514 (mttt) cc_final: 0.8076 (mttt) REVERT: B 326 ASN cc_start: 0.7802 (m-40) cc_final: 0.7359 (m-40) REVERT: B 329 ARG cc_start: 0.8152 (ptt180) cc_final: 0.6115 (ptt90) REVERT: B 338 GLN cc_start: 0.7644 (tm-30) cc_final: 0.7222 (tp-100) REVERT: B 341 ARG cc_start: 0.7952 (ptp-110) cc_final: 0.7632 (mtm-85) REVERT: B 344 GLU cc_start: 0.7479 (tt0) cc_final: 0.7210 (tt0) REVERT: B 350 PHE cc_start: 0.8288 (m-80) cc_final: 0.7571 (m-80) REVERT: B 376 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7884 (mt-10) REVERT: B 380 GLU cc_start: 0.7913 (tt0) cc_final: 0.7540 (tt0) REVERT: B 381 LEU cc_start: 0.8833 (tp) cc_final: 0.8220 (tp) REVERT: B 383 ASN cc_start: 0.6863 (t0) cc_final: 0.4979 (t0) REVERT: B 406 ARG cc_start: 0.8167 (mpp-170) cc_final: 0.7700 (mpp-170) REVERT: B 432 LEU cc_start: 0.8633 (tp) cc_final: 0.8360 (mt) REVERT: B 453 ARG cc_start: 0.8172 (ttt180) cc_final: 0.7766 (ttt-90) REVERT: B 467 GLN cc_start: 0.8044 (OUTLIER) cc_final: 0.7310 (mp10) REVERT: B 474 TRP cc_start: 0.8709 (m100) cc_final: 0.7751 (m100) REVERT: B 509 ASP cc_start: 0.7689 (m-30) cc_final: 0.7035 (m-30) REVERT: B 537 TYR cc_start: 0.8567 (t80) cc_final: 0.8321 (t80) REVERT: B 541 VAL cc_start: 0.8847 (t) cc_final: 0.8498 (t) REVERT: B 544 LYS cc_start: 0.8693 (tmmt) cc_final: 0.8470 (tmmt) REVERT: B 549 ASN cc_start: 0.7208 (m-40) cc_final: 0.6954 (m-40) REVERT: B 608 ASN cc_start: 0.8745 (t0) cc_final: 0.8273 (t0) REVERT: C 69 ILE cc_start: 0.8381 (mm) cc_final: 0.7970 (tp) REVERT: C 79 ARG cc_start: 0.7551 (ptt90) cc_final: 0.7258 (ttp-110) REVERT: C 101 SER cc_start: 0.7587 (m) cc_final: 0.7181 (t) REVERT: C 113 CYS cc_start: 0.7378 (t) cc_final: 0.6877 (t) REVERT: C 125 PHE cc_start: 0.7828 (t80) cc_final: 0.7563 (t80) REVERT: C 166 GLU cc_start: 0.8060 (mt-10) cc_final: 0.7537 (mp0) REVERT: C 170 GLN cc_start: 0.7788 (tp40) cc_final: 0.7186 (tp40) REVERT: C 179 MET cc_start: 0.7609 (ptp) cc_final: 0.7249 (ptp) REVERT: C 184 LYS cc_start: 0.8857 (mmmt) cc_final: 0.8565 (mmmt) REVERT: C 273 ASN cc_start: 0.8259 (t0) cc_final: 0.8042 (t0) REVERT: C 282 THR cc_start: 0.8136 (p) cc_final: 0.7801 (p) REVERT: C 310 ASP cc_start: 0.6537 (p0) cc_final: 0.6275 (p0) REVERT: C 326 ASN cc_start: 0.7782 (m-40) cc_final: 0.7382 (m-40) REVERT: C 328 LYS cc_start: 0.8033 (mttt) cc_final: 0.7650 (mttt) REVERT: C 329 ARG cc_start: 0.7851 (ptt180) cc_final: 0.5940 (ptm-80) REVERT: C 351 ASN cc_start: 0.8362 (t0) cc_final: 0.8033 (t0) REVERT: C 363 TRP cc_start: 0.7411 (t60) cc_final: 0.6941 (t60) REVERT: C 367 ILE cc_start: 0.8672 (tt) cc_final: 0.8364 (pt) REVERT: C 383 ASN cc_start: 0.7152 (m110) cc_final: 0.6781 (m110) REVERT: C 406 ARG cc_start: 0.8093 (mpp-170) cc_final: 0.7840 (mtm-85) REVERT: C 427 GLU cc_start: 0.8103 (tp30) cc_final: 0.7663 (tp30) REVERT: C 435 GLN cc_start: 0.7499 (mm-40) cc_final: 0.7206 (mp10) REVERT: C 449 VAL cc_start: 0.8739 (p) cc_final: 0.8461 (t) REVERT: C 453 ARG cc_start: 0.8268 (ttt180) cc_final: 0.7949 (ttt-90) REVERT: C 461 GLU cc_start: 0.7291 (mt-10) cc_final: 0.7064 (mt-10) REVERT: C 474 TRP cc_start: 0.8432 (m100) cc_final: 0.7589 (m100) REVERT: C 495 ARG cc_start: 0.7544 (ttt180) cc_final: 0.7290 (tmt170) REVERT: C 496 THR cc_start: 0.8132 (m) cc_final: 0.7909 (p) REVERT: C 502 GLN cc_start: 0.8275 (tp-100) cc_final: 0.7790 (tp-100) REVERT: C 510 ILE cc_start: 0.8526 (mm) cc_final: 0.8172 (mm) REVERT: C 514 ILE cc_start: 0.8034 (mm) cc_final: 0.7798 (mm) REVERT: C 541 VAL cc_start: 0.8829 (t) cc_final: 0.8169 (p) REVERT: C 544 LYS cc_start: 0.8592 (tmmt) cc_final: 0.8297 (tmmt) REVERT: C 554 THR cc_start: 0.8062 (m) cc_final: 0.7646 (t) REVERT: C 584 ASP cc_start: 0.7018 (m-30) cc_final: 0.6314 (m-30) REVERT: C 607 LYS cc_start: 0.7955 (tptt) cc_final: 0.7530 (tptt) REVERT: C 608 ASN cc_start: 0.8747 (t0) cc_final: 0.8068 (t0) REVERT: C 613 ASP cc_start: 0.7661 (t0) cc_final: 0.7378 (t0) REVERT: C 625 SER cc_start: 0.8553 (p) cc_final: 0.8261 (t) REVERT: D 61 ARG cc_start: 0.8210 (mtm110) cc_final: 0.7904 (mtm110) REVERT: D 67 HIS cc_start: 0.7923 (OUTLIER) cc_final: 0.7564 (t70) REVERT: D 69 ILE cc_start: 0.8582 (mm) cc_final: 0.8017 (tp) REVERT: D 79 ARG cc_start: 0.7665 (ptt90) cc_final: 0.7076 (ptt90) REVERT: D 101 SER cc_start: 0.7118 (m) cc_final: 0.6791 (t) REVERT: D 113 CYS cc_start: 0.7620 (t) cc_final: 0.7157 (t) REVERT: D 125 PHE cc_start: 0.7914 (t80) cc_final: 0.7656 (t80) REVERT: D 223 GLU cc_start: 0.6845 (tm-30) cc_final: 0.6192 (tm-30) REVERT: D 240 ARG cc_start: 0.7967 (ttp-110) cc_final: 0.7737 (ttp80) REVERT: D 305 VAL cc_start: 0.8543 (t) cc_final: 0.8130 (m) REVERT: D 311 ASP cc_start: 0.6312 (t0) cc_final: 0.6074 (t0) REVERT: D 326 ASN cc_start: 0.7809 (m-40) cc_final: 0.7389 (m-40) REVERT: D 338 GLN cc_start: 0.7613 (tm-30) cc_final: 0.7336 (tp-100) REVERT: D 350 PHE cc_start: 0.8186 (m-80) cc_final: 0.7762 (m-80) REVERT: D 367 ILE cc_start: 0.8639 (tt) cc_final: 0.8431 (pt) REVERT: D 380 GLU cc_start: 0.7631 (tt0) cc_final: 0.7430 (tt0) REVERT: D 383 ASN cc_start: 0.7672 (m110) cc_final: 0.7227 (m110) REVERT: D 400 ARG cc_start: 0.7515 (ptp-170) cc_final: 0.7142 (ttp80) REVERT: D 406 ARG cc_start: 0.8223 (mpp-170) cc_final: 0.7736 (mpp-170) REVERT: D 425 ILE cc_start: 0.7228 (tp) cc_final: 0.6946 (tp) REVERT: D 432 LEU cc_start: 0.8781 (tp) cc_final: 0.8509 (mt) REVERT: D 444 PHE cc_start: 0.7862 (m-80) cc_final: 0.7655 (m-80) REVERT: D 449 VAL cc_start: 0.8574 (p) cc_final: 0.8312 (t) REVERT: D 453 ARG cc_start: 0.8240 (ttt180) cc_final: 0.8019 (ttt180) REVERT: D 467 GLN cc_start: 0.8307 (mt0) cc_final: 0.7445 (mp10) REVERT: D 537 TYR cc_start: 0.8530 (t80) cc_final: 0.8209 (t80) REVERT: D 549 ASN cc_start: 0.7301 (m-40) cc_final: 0.6983 (m-40) REVERT: D 608 ASN cc_start: 0.8776 (t0) cc_final: 0.8332 (t0) REVERT: E 61 ARG cc_start: 0.8170 (mtm-85) cc_final: 0.7918 (mtm-85) REVERT: E 101 SER cc_start: 0.7533 (m) cc_final: 0.7192 (t) REVERT: E 113 CYS cc_start: 0.7677 (t) cc_final: 0.7366 (t) REVERT: E 125 PHE cc_start: 0.7918 (t80) cc_final: 0.7718 (t80) REVERT: E 152 GLU cc_start: 0.7318 (mm-30) cc_final: 0.7069 (mm-30) REVERT: E 158 TRP cc_start: 0.8494 (t-100) cc_final: 0.8290 (t-100) REVERT: E 166 GLU cc_start: 0.8650 (mp0) cc_final: 0.7698 (mp0) REVERT: E 179 MET cc_start: 0.7650 (ptp) cc_final: 0.7235 (ptp) REVERT: E 184 LYS cc_start: 0.8917 (mmmt) cc_final: 0.8665 (mmmt) REVERT: E 199 ARG cc_start: 0.7786 (mtp180) cc_final: 0.7311 (mtp180) REVERT: E 240 ARG cc_start: 0.7662 (OUTLIER) cc_final: 0.7395 (ptt180) REVERT: E 273 ASN cc_start: 0.8250 (t0) cc_final: 0.7992 (t0) REVERT: E 282 THR cc_start: 0.8148 (p) cc_final: 0.7815 (t) REVERT: E 311 ASP cc_start: 0.6503 (t0) cc_final: 0.6267 (t0) REVERT: E 314 SER cc_start: 0.8673 (m) cc_final: 0.8354 (p) REVERT: E 326 ASN cc_start: 0.7764 (m-40) cc_final: 0.7381 (m-40) REVERT: E 328 LYS cc_start: 0.7952 (mttt) cc_final: 0.7582 (mttt) REVERT: E 329 ARG cc_start: 0.7895 (ptt180) cc_final: 0.6545 (ptt90) REVERT: E 351 ASN cc_start: 0.8455 (t0) cc_final: 0.8003 (t0) REVERT: E 363 TRP cc_start: 0.7441 (t60) cc_final: 0.7018 (t60) REVERT: E 367 ILE cc_start: 0.8592 (tt) cc_final: 0.8362 (pt) REVERT: E 394 ARG cc_start: 0.7892 (mtm-85) cc_final: 0.7555 (mtm-85) REVERT: E 400 ARG cc_start: 0.7459 (ptp-170) cc_final: 0.7169 (ttp80) REVERT: E 406 ARG cc_start: 0.8190 (mpp-170) cc_final: 0.7779 (mtm-85) REVERT: E 427 GLU cc_start: 0.8026 (tp30) cc_final: 0.7567 (tp30) REVERT: E 432 LEU cc_start: 0.8509 (tp) cc_final: 0.8172 (mt) REVERT: E 449 VAL cc_start: 0.8554 (p) cc_final: 0.8317 (t) REVERT: E 453 ARG cc_start: 0.7970 (ttt180) cc_final: 0.7711 (ttt90) REVERT: E 467 GLN cc_start: 0.7978 (mt0) cc_final: 0.7752 (pt0) REVERT: E 470 LYS cc_start: 0.8215 (mttt) cc_final: 0.7946 (mttt) REVERT: E 474 TRP cc_start: 0.8358 (m100) cc_final: 0.7637 (m100) REVERT: E 486 MET cc_start: 0.7984 (mtp) cc_final: 0.7734 (mtp) REVERT: E 496 THR cc_start: 0.8020 (m) cc_final: 0.7792 (p) REVERT: E 510 ILE cc_start: 0.8442 (mm) cc_final: 0.8000 (mm) REVERT: E 544 LYS cc_start: 0.8544 (tmmt) cc_final: 0.8274 (tmmt) REVERT: E 607 LYS cc_start: 0.7853 (tptt) cc_final: 0.7457 (tptt) REVERT: E 608 ASN cc_start: 0.8720 (t0) cc_final: 0.7927 (t0) REVERT: F 69 ILE cc_start: 0.8320 (mm) cc_final: 0.8054 (tp) REVERT: F 79 ARG cc_start: 0.7449 (ptt90) cc_final: 0.6759 (ttp-110) REVERT: F 184 LYS cc_start: 0.8693 (mmmt) cc_final: 0.8476 (mmmt) REVERT: F 199 ARG cc_start: 0.7802 (mtp180) cc_final: 0.7338 (mtp180) REVERT: F 223 GLU cc_start: 0.6836 (tm-30) cc_final: 0.6478 (tm-30) REVERT: F 240 ARG cc_start: 0.7915 (ptt180) cc_final: 0.7641 (ttp80) REVERT: F 255 ARG cc_start: 0.7494 (ttp80) cc_final: 0.7109 (ttp80) REVERT: F 266 GLU cc_start: 0.7166 (mm-30) cc_final: 0.6793 (mm-30) REVERT: F 326 ASN cc_start: 0.7873 (m-40) cc_final: 0.7399 (m-40) REVERT: F 328 LYS cc_start: 0.8231 (mttt) cc_final: 0.7802 (mttt) REVERT: F 338 GLN cc_start: 0.7740 (tp40) cc_final: 0.7105 (tp-100) REVERT: F 344 GLU cc_start: 0.7583 (tt0) cc_final: 0.7142 (tp30) REVERT: F 350 PHE cc_start: 0.8057 (m-80) cc_final: 0.7412 (m-80) REVERT: F 374 ARG cc_start: 0.8086 (ttt180) cc_final: 0.7695 (ttt-90) REVERT: F 376 GLU cc_start: 0.8197 (mt-10) cc_final: 0.7905 (mm-30) REVERT: F 383 ASN cc_start: 0.7547 (m110) cc_final: 0.6847 (m110) REVERT: F 406 ARG cc_start: 0.8262 (mpp-170) cc_final: 0.7845 (mpp-170) REVERT: F 425 ILE cc_start: 0.7160 (tp) cc_final: 0.6847 (tp) REVERT: F 449 VAL cc_start: 0.8561 (p) cc_final: 0.8336 (t) REVERT: F 453 ARG cc_start: 0.8258 (ttt180) cc_final: 0.7812 (ttt90) REVERT: F 502 GLN cc_start: 0.8151 (tp40) cc_final: 0.7904 (tp40) REVERT: F 541 VAL cc_start: 0.8898 (t) cc_final: 0.8617 (t) REVERT: F 544 LYS cc_start: 0.8557 (tmmt) cc_final: 0.8315 (tmmt) REVERT: F 549 ASN cc_start: 0.7279 (m-40) cc_final: 0.6917 (m-40) REVERT: F 554 THR cc_start: 0.8080 (m) cc_final: 0.7748 (t) REVERT: F 607 LYS cc_start: 0.7912 (tptt) cc_final: 0.7428 (tptt) REVERT: F 608 ASN cc_start: 0.8716 (t0) cc_final: 0.7811 (t0) REVERT: G 69 ILE cc_start: 0.8539 (mm) cc_final: 0.8297 (tp) REVERT: G 101 SER cc_start: 0.7285 (m) cc_final: 0.6951 (t) REVERT: G 113 CYS cc_start: 0.7567 (t) cc_final: 0.7163 (t) REVERT: G 179 MET cc_start: 0.7659 (ptp) cc_final: 0.7434 (ptp) REVERT: G 188 ASP cc_start: 0.7237 (p0) cc_final: 0.6710 (p0) REVERT: G 240 ARG cc_start: 0.7685 (OUTLIER) cc_final: 0.7234 (ptm160) REVERT: G 311 ASP cc_start: 0.6513 (t0) cc_final: 0.6170 (t0) REVERT: G 326 ASN cc_start: 0.7966 (m-40) cc_final: 0.7477 (m-40) REVERT: G 328 LYS cc_start: 0.8073 (mttt) cc_final: 0.7656 (mttt) REVERT: G 351 ASN cc_start: 0.8476 (t0) cc_final: 0.8099 (t0) REVERT: G 363 TRP cc_start: 0.7519 (t60) cc_final: 0.7033 (t60) REVERT: G 367 ILE cc_start: 0.8631 (tt) cc_final: 0.8379 (pt) REVERT: G 375 GLU cc_start: 0.8479 (mt-10) cc_final: 0.8273 (mt-10) REVERT: G 381 LEU cc_start: 0.8874 (tp) cc_final: 0.8448 (tp) REVERT: G 383 ASN cc_start: 0.7127 (m110) cc_final: 0.6538 (m110) REVERT: G 406 ARG cc_start: 0.8293 (mpp-170) cc_final: 0.7933 (mpp-170) REVERT: G 409 GLU cc_start: 0.8345 (mt-10) cc_final: 0.8128 (mt-10) REVERT: G 427 GLU cc_start: 0.8078 (tp30) cc_final: 0.7627 (tp30) REVERT: G 435 GLN cc_start: 0.7451 (mm-40) cc_final: 0.7023 (mp10) REVERT: G 449 VAL cc_start: 0.8707 (p) cc_final: 0.8379 (t) REVERT: G 453 ARG cc_start: 0.8087 (ttt180) cc_final: 0.7654 (ttt90) REVERT: G 461 GLU cc_start: 0.7311 (mt-10) cc_final: 0.6956 (mt-10) REVERT: G 495 ARG cc_start: 0.7687 (tmt170) cc_final: 0.7425 (tmt170) REVERT: G 502 GLN cc_start: 0.8175 (tp40) cc_final: 0.7726 (tp-100) REVERT: G 510 ILE cc_start: 0.8447 (mm) cc_final: 0.8129 (mm) REVERT: G 514 ILE cc_start: 0.8276 (mm) cc_final: 0.8013 (mm) REVERT: G 541 VAL cc_start: 0.8914 (t) cc_final: 0.8417 (p) REVERT: G 544 LYS cc_start: 0.8642 (tmmt) cc_final: 0.8336 (tmmt) REVERT: G 554 THR cc_start: 0.8071 (m) cc_final: 0.7674 (t) REVERT: G 584 ASP cc_start: 0.7207 (m-30) cc_final: 0.6968 (m-30) REVERT: G 608 ASN cc_start: 0.8639 (t0) cc_final: 0.8145 (t0) REVERT: H 61 ARG cc_start: 0.8033 (mtm110) cc_final: 0.7502 (mtm110) REVERT: H 69 ILE cc_start: 0.8295 (mm) cc_final: 0.8059 (tp) REVERT: H 79 ARG cc_start: 0.7425 (ptt90) cc_final: 0.7119 (ptm-80) REVERT: H 125 PHE cc_start: 0.7945 (t80) cc_final: 0.7705 (t80) REVERT: H 166 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7090 (mp0) REVERT: H 184 LYS cc_start: 0.8725 (mmmt) cc_final: 0.8378 (mmmt) REVERT: H 199 ARG cc_start: 0.7766 (mtp180) cc_final: 0.7561 (mtp180) REVERT: H 223 GLU cc_start: 0.6932 (tm-30) cc_final: 0.6148 (tm-30) REVERT: H 234 GLU cc_start: 0.6979 (tt0) cc_final: 0.6488 (tt0) REVERT: H 240 ARG cc_start: 0.7839 (OUTLIER) cc_final: 0.7637 (ttp80) REVERT: H 247 LEU cc_start: 0.8198 (mt) cc_final: 0.7946 (mt) REVERT: H 282 THR cc_start: 0.8296 (p) cc_final: 0.7950 (t) REVERT: H 305 VAL cc_start: 0.8515 (t) cc_final: 0.8165 (m) REVERT: H 311 ASP cc_start: 0.6440 (t0) cc_final: 0.5628 (t0) REVERT: H 316 GLU cc_start: 0.7038 (mt-10) cc_final: 0.6710 (mt-10) REVERT: H 326 ASN cc_start: 0.7836 (m-40) cc_final: 0.7328 (m-40) REVERT: H 328 LYS cc_start: 0.8184 (mttt) cc_final: 0.7846 (mttt) REVERT: H 338 GLN cc_start: 0.7719 (tm-30) cc_final: 0.7489 (tp-100) REVERT: H 350 PHE cc_start: 0.8222 (m-80) cc_final: 0.7976 (m-80) REVERT: H 367 ILE cc_start: 0.8554 (tt) cc_final: 0.8350 (pt) REVERT: H 376 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7923 (mt-10) REVERT: H 380 GLU cc_start: 0.7927 (tt0) cc_final: 0.7623 (tt0) REVERT: H 383 ASN cc_start: 0.7476 (m110) cc_final: 0.7218 (t0) REVERT: H 405 HIS cc_start: 0.7141 (t-170) cc_final: 0.6849 (t-90) REVERT: H 406 ARG cc_start: 0.8295 (mpp-170) cc_final: 0.7958 (mpp-170) REVERT: H 412 VAL cc_start: 0.8432 (t) cc_final: 0.8160 (m) REVERT: H 425 ILE cc_start: 0.7224 (tp) cc_final: 0.6880 (tp) REVERT: H 427 GLU cc_start: 0.8368 (tp30) cc_final: 0.8159 (tp30) REVERT: H 453 ARG cc_start: 0.8287 (ttt180) cc_final: 0.7939 (ttt90) REVERT: H 464 LEU cc_start: 0.8378 (mt) cc_final: 0.8166 (mp) REVERT: H 467 GLN cc_start: 0.8197 (mt0) cc_final: 0.7968 (mt0) REVERT: H 502 GLN cc_start: 0.8170 (tp40) cc_final: 0.7949 (tp40) REVERT: H 544 LYS cc_start: 0.8644 (tmmt) cc_final: 0.8401 (tmmt) REVERT: H 549 ASN cc_start: 0.7285 (m-40) cc_final: 0.6901 (m-40) REVERT: H 608 ASN cc_start: 0.8858 (t0) cc_final: 0.8531 (t0) outliers start: 110 outliers final: 83 residues processed: 1277 average time/residue: 0.2358 time to fit residues: 459.4978 Evaluate side-chains 1267 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 1178 time to evaluate : 1.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 HIS Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 435 GLN Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 602 TYR Chi-restraints excluded: chain B residue 67 HIS Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 441 TRP Chi-restraints excluded: chain B residue 467 GLN Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain B residue 605 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 234 GLU Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 411 THR Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 519 GLN Chi-restraints excluded: chain C residue 557 ILE Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain D residue 67 HIS Chi-restraints excluded: chain D residue 114 MET Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 364 HIS Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 384 VAL Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 162 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain F residue 67 HIS Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 441 TRP Chi-restraints excluded: chain F residue 457 THR Chi-restraints excluded: chain F residue 519 GLN Chi-restraints excluded: chain F residue 602 TYR Chi-restraints excluded: chain F residue 605 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 240 ARG Chi-restraints excluded: chain G residue 295 LEU Chi-restraints excluded: chain G residue 314 SER Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 519 GLN Chi-restraints excluded: chain G residue 557 ILE Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 67 HIS Chi-restraints excluded: chain H residue 103 PHE Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 240 ARG Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 519 GLN Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 369 optimal weight: 0.7980 chunk 47 optimal weight: 6.9990 chunk 73 optimal weight: 0.9990 chunk 406 optimal weight: 5.9990 chunk 347 optimal weight: 1.9990 chunk 198 optimal weight: 0.0770 chunk 57 optimal weight: 10.0000 chunk 357 optimal weight: 3.9990 chunk 209 optimal weight: 6.9990 chunk 123 optimal weight: 1.9990 chunk 7 optimal weight: 1.9990 overall best weight: 1.1744 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 338 GLN A 399 ASN A 622 ASN A 624 ASN ** B 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 HIS C 399 ASN C 502 GLN C 519 GLN ** C 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 75 HIS D 273 ASN ** E 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 383 ASN E 399 ASN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN F 372 GLN F 386 GLN F 458 GLN F 519 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 399 ASN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 372 GLN H 386 GLN H 399 ASN H 458 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3784 r_free = 0.3784 target = 0.137931 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3376 r_free = 0.3376 target = 0.111100 restraints weight = 59758.812| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3439 r_free = 0.3439 target = 0.115246 restraints weight = 30752.701| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.118181 restraints weight = 19756.812| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3511 r_free = 0.3511 target = 0.119934 restraints weight = 14647.518| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3526 r_free = 0.3526 target = 0.120930 restraints weight = 12093.803| |-----------------------------------------------------------------------------| r_work (final): 0.3512 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7277 moved from start: 0.3367 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 33757 Z= 0.215 Angle : 0.623 7.659 45697 Z= 0.326 Chirality : 0.046 0.244 5059 Planarity : 0.004 0.050 5909 Dihedral : 5.104 58.124 4525 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 12.75 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.89 % Favored : 94.06 % Rotamer: Outliers : 3.72 % Allowed : 16.24 % Favored : 80.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.44 (0.14), residues: 4004 helix: 0.52 (0.13), residues: 1482 sheet: -0.35 (0.18), residues: 912 loop : -0.91 (0.16), residues: 1610 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG C 255 TYR 0.022 0.002 TYR D 484 PHE 0.019 0.002 PHE D 444 TRP 0.024 0.001 TRP G 122 HIS 0.007 0.001 HIS H 405 Details of bonding type rmsd covalent geometry : bond 0.00457 (33757) covalent geometry : angle 0.62282 (45697) hydrogen bonds : bond 0.04121 ( 1389) hydrogen bonds : angle 6.02334 ( 3813) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1341 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 133 poor density : 1208 time to evaluate : 1.187 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ARG cc_start: 0.8089 (mtt180) cc_final: 0.7629 (mtm110) REVERT: A 65 ARG cc_start: 0.8584 (ptp-110) cc_final: 0.8226 (mtm-85) REVERT: A 69 ILE cc_start: 0.8557 (mm) cc_final: 0.8136 (tp) REVERT: A 79 ARG cc_start: 0.7548 (ptt90) cc_final: 0.6842 (ttp-110) REVERT: A 101 SER cc_start: 0.7669 (m) cc_final: 0.7302 (t) REVERT: A 113 CYS cc_start: 0.7485 (t) cc_final: 0.7094 (t) REVERT: A 125 PHE cc_start: 0.7866 (t80) cc_final: 0.7641 (t80) REVERT: A 152 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7209 (mm-30) REVERT: A 179 MET cc_start: 0.7676 (ptp) cc_final: 0.7341 (ptp) REVERT: A 180 PHE cc_start: 0.7794 (m-80) cc_final: 0.7563 (m-10) REVERT: A 184 LYS cc_start: 0.8768 (mmmt) cc_final: 0.8143 (mmmt) REVERT: A 199 ARG cc_start: 0.7976 (mtp180) cc_final: 0.7368 (mtp180) REVERT: A 234 GLU cc_start: 0.6880 (tt0) cc_final: 0.6643 (tt0) REVERT: A 285 ARG cc_start: 0.7671 (mtp180) cc_final: 0.7230 (ttm110) REVERT: A 310 ASP cc_start: 0.6367 (m-30) cc_final: 0.6076 (m-30) REVERT: A 326 ASN cc_start: 0.7980 (m-40) cc_final: 0.7482 (m-40) REVERT: A 338 GLN cc_start: 0.7868 (tp-100) cc_final: 0.7604 (tp-100) REVERT: A 344 GLU cc_start: 0.7753 (tt0) cc_final: 0.7473 (tt0) REVERT: A 351 ASN cc_start: 0.8733 (t0) cc_final: 0.8330 (t0) REVERT: A 363 TRP cc_start: 0.7650 (t60) cc_final: 0.7117 (t60) REVERT: A 367 ILE cc_start: 0.8711 (tt) cc_final: 0.8476 (pt) REVERT: A 375 GLU cc_start: 0.8366 (mm-30) cc_final: 0.8154 (mt-10) REVERT: A 383 ASN cc_start: 0.7302 (m110) cc_final: 0.6925 (m110) REVERT: A 394 ARG cc_start: 0.8523 (mtm-85) cc_final: 0.8280 (mtm-85) REVERT: A 406 ARG cc_start: 0.8221 (mpp-170) cc_final: 0.7946 (mtm-85) REVERT: A 435 GLN cc_start: 0.7260 (OUTLIER) cc_final: 0.6820 (mp10) REVERT: A 449 VAL cc_start: 0.8733 (p) cc_final: 0.8414 (t) REVERT: A 453 ARG cc_start: 0.8173 (ttt180) cc_final: 0.7898 (ttt180) REVERT: A 458 GLN cc_start: 0.8307 (mt0) cc_final: 0.8028 (mt0) REVERT: A 461 GLU cc_start: 0.7285 (mt-10) cc_final: 0.7084 (mt-10) REVERT: A 467 GLN cc_start: 0.8118 (mt0) cc_final: 0.7686 (mt0) REVERT: A 492 GLN cc_start: 0.7802 (mt0) cc_final: 0.7290 (mt0) REVERT: A 502 GLN cc_start: 0.8153 (tp40) cc_final: 0.7687 (tp40) REVERT: A 510 ILE cc_start: 0.8601 (mm) cc_final: 0.8205 (mm) REVERT: A 519 GLN cc_start: 0.7818 (mt0) cc_final: 0.7466 (mt0) REVERT: A 544 LYS cc_start: 0.8487 (tmmt) cc_final: 0.8172 (tmmt) REVERT: A 550 ASN cc_start: 0.8283 (t0) cc_final: 0.8053 (t0) REVERT: A 584 ASP cc_start: 0.7343 (m-30) cc_final: 0.6686 (m-30) REVERT: A 607 LYS cc_start: 0.8131 (tptt) cc_final: 0.7762 (tptt) REVERT: A 608 ASN cc_start: 0.8836 (t0) cc_final: 0.8111 (t0) REVERT: A 624 ASN cc_start: 0.8112 (OUTLIER) cc_final: 0.7700 (p0) REVERT: B 61 ARG cc_start: 0.8343 (mtt90) cc_final: 0.7699 (mtm110) REVERT: B 72 GLN cc_start: 0.6614 (mp10) cc_final: 0.6366 (mp10) REVERT: B 79 ARG cc_start: 0.7404 (ptt90) cc_final: 0.6760 (ttp-110) REVERT: B 128 SER cc_start: 0.7430 (t) cc_final: 0.7068 (p) REVERT: B 158 TRP cc_start: 0.8372 (t-100) cc_final: 0.8083 (t-100) REVERT: B 184 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8484 (mmmt) REVERT: B 223 GLU cc_start: 0.7090 (tm-30) cc_final: 0.6401 (tm-30) REVERT: B 255 ARG cc_start: 0.7624 (ttp80) cc_final: 0.7165 (ttp80) REVERT: B 282 THR cc_start: 0.8391 (p) cc_final: 0.7979 (p) REVERT: B 304 ILE cc_start: 0.7253 (mt) cc_final: 0.7026 (mp) REVERT: B 305 VAL cc_start: 0.8564 (t) cc_final: 0.8202 (m) REVERT: B 310 ASP cc_start: 0.6624 (m-30) cc_final: 0.6142 (m-30) REVERT: B 324 LYS cc_start: 0.8622 (mttt) cc_final: 0.8344 (mttt) REVERT: B 326 ASN cc_start: 0.7877 (m-40) cc_final: 0.7346 (m-40) REVERT: B 338 GLN cc_start: 0.7683 (tm-30) cc_final: 0.7324 (tm-30) REVERT: B 341 ARG cc_start: 0.8015 (ptp-110) cc_final: 0.7702 (mtm-85) REVERT: B 344 GLU cc_start: 0.7598 (tt0) cc_final: 0.7266 (tt0) REVERT: B 350 PHE cc_start: 0.8353 (m-80) cc_final: 0.8032 (m-80) REVERT: B 376 GLU cc_start: 0.8214 (mt-10) cc_final: 0.7972 (mt-10) REVERT: B 381 LEU cc_start: 0.8915 (tp) cc_final: 0.8678 (tp) REVERT: B 383 ASN cc_start: 0.7011 (t0) cc_final: 0.5857 (t0) REVERT: B 431 ASP cc_start: 0.8391 (t0) cc_final: 0.7715 (t0) REVERT: B 432 LEU cc_start: 0.8619 (tp) cc_final: 0.8286 (mt) REVERT: B 435 GLN cc_start: 0.7472 (mm-40) cc_final: 0.7256 (mt0) REVERT: B 453 ARG cc_start: 0.8203 (ttt180) cc_final: 0.7797 (ttt90) REVERT: B 467 GLN cc_start: 0.8141 (mt0) cc_final: 0.7192 (pm20) REVERT: B 474 TRP cc_start: 0.8637 (m100) cc_final: 0.7550 (m100) REVERT: B 509 ASP cc_start: 0.7786 (m-30) cc_final: 0.7318 (m-30) REVERT: B 537 TYR cc_start: 0.8596 (t80) cc_final: 0.8326 (t80) REVERT: B 541 VAL cc_start: 0.8902 (t) cc_final: 0.8530 (t) REVERT: B 544 LYS cc_start: 0.8677 (tmmt) cc_final: 0.8468 (tmmt) REVERT: B 549 ASN cc_start: 0.7202 (m-40) cc_final: 0.6957 (m-40) REVERT: B 608 ASN cc_start: 0.8827 (t0) cc_final: 0.8360 (t0) REVERT: C 61 ARG cc_start: 0.8135 (mtm-85) cc_final: 0.7761 (mtm110) REVERT: C 69 ILE cc_start: 0.8554 (mm) cc_final: 0.8117 (tp) REVERT: C 101 SER cc_start: 0.7757 (m) cc_final: 0.7121 (t) REVERT: C 125 PHE cc_start: 0.7832 (t80) cc_final: 0.7547 (t80) REVERT: C 166 GLU cc_start: 0.8097 (mt-10) cc_final: 0.7575 (mp0) REVERT: C 170 GLN cc_start: 0.7829 (tp40) cc_final: 0.7311 (tp40) REVERT: C 179 MET cc_start: 0.7629 (ptp) cc_final: 0.7289 (ptp) REVERT: C 184 LYS cc_start: 0.8884 (mmmt) cc_final: 0.8351 (mmmt) REVERT: C 273 ASN cc_start: 0.8323 (t0) cc_final: 0.8119 (t0) REVERT: C 310 ASP cc_start: 0.6710 (p0) cc_final: 0.6396 (p0) REVERT: C 326 ASN cc_start: 0.7922 (m-40) cc_final: 0.7459 (m-40) REVERT: C 328 LYS cc_start: 0.8188 (mttt) cc_final: 0.7759 (mttt) REVERT: C 338 GLN cc_start: 0.7949 (tm-30) cc_final: 0.7747 (tm-30) REVERT: C 351 ASN cc_start: 0.8516 (t0) cc_final: 0.8199 (t0) REVERT: C 363 TRP cc_start: 0.7577 (t60) cc_final: 0.7169 (t60) REVERT: C 367 ILE cc_start: 0.8662 (tt) cc_final: 0.8437 (pt) REVERT: C 383 ASN cc_start: 0.7288 (m110) cc_final: 0.6986 (m-40) REVERT: C 386 GLN cc_start: 0.8453 (tt0) cc_final: 0.8218 (tt0) REVERT: C 406 ARG cc_start: 0.8260 (mpp-170) cc_final: 0.7970 (mtm-85) REVERT: C 427 GLU cc_start: 0.8228 (tp30) cc_final: 0.7786 (tp30) REVERT: C 435 GLN cc_start: 0.7579 (mm-40) cc_final: 0.7306 (mp10) REVERT: C 449 VAL cc_start: 0.8769 (p) cc_final: 0.8507 (t) REVERT: C 453 ARG cc_start: 0.8271 (ttt180) cc_final: 0.8017 (ttp80) REVERT: C 461 GLU cc_start: 0.7406 (mt-10) cc_final: 0.7204 (mt-10) REVERT: C 474 TRP cc_start: 0.8463 (m100) cc_final: 0.7399 (m100) REVERT: C 510 ILE cc_start: 0.8552 (mm) cc_final: 0.8196 (mm) REVERT: C 514 ILE cc_start: 0.8002 (mm) cc_final: 0.7725 (mm) REVERT: C 541 VAL cc_start: 0.8879 (t) cc_final: 0.8181 (p) REVERT: C 544 LYS cc_start: 0.8568 (tmmt) cc_final: 0.8343 (tmmt) REVERT: C 554 THR cc_start: 0.8073 (m) cc_final: 0.7619 (t) REVERT: C 584 ASP cc_start: 0.7220 (m-30) cc_final: 0.6584 (m-30) REVERT: C 607 LYS cc_start: 0.7945 (tptt) cc_final: 0.7465 (tptt) REVERT: C 608 ASN cc_start: 0.8778 (t0) cc_final: 0.8093 (t0) REVERT: C 613 ASP cc_start: 0.7711 (t0) cc_final: 0.7341 (t0) REVERT: C 625 SER cc_start: 0.8596 (p) cc_final: 0.8288 (t) REVERT: D 61 ARG cc_start: 0.8503 (mtm110) cc_final: 0.8267 (mtm110) REVERT: D 69 ILE cc_start: 0.8518 (mm) cc_final: 0.8132 (tp) REVERT: D 79 ARG cc_start: 0.7665 (ptt90) cc_final: 0.7055 (ptt90) REVERT: D 101 SER cc_start: 0.7337 (m) cc_final: 0.6988 (t) REVERT: D 113 CYS cc_start: 0.7669 (t) cc_final: 0.7271 (t) REVERT: D 125 PHE cc_start: 0.7934 (t80) cc_final: 0.7650 (t80) REVERT: D 170 GLN cc_start: 0.8206 (tm-30) cc_final: 0.7974 (tm-30) REVERT: D 219 LEU cc_start: 0.7969 (mt) cc_final: 0.7701 (mt) REVERT: D 223 GLU cc_start: 0.6868 (tm-30) cc_final: 0.6231 (tm-30) REVERT: D 234 GLU cc_start: 0.6889 (tm-30) cc_final: 0.6267 (tm-30) REVERT: D 240 ARG cc_start: 0.8019 (ttp-110) cc_final: 0.7631 (ttp80) REVERT: D 255 ARG cc_start: 0.8029 (ttp80) cc_final: 0.7807 (ttp80) REVERT: D 305 VAL cc_start: 0.8552 (t) cc_final: 0.8116 (m) REVERT: D 326 ASN cc_start: 0.7863 (m-40) cc_final: 0.7429 (m-40) REVERT: D 329 ARG cc_start: 0.8062 (ptt180) cc_final: 0.5860 (ttt-90) REVERT: D 367 ILE cc_start: 0.8716 (OUTLIER) cc_final: 0.8495 (pt) REVERT: D 383 ASN cc_start: 0.7860 (m110) cc_final: 0.7271 (m110) REVERT: D 400 ARG cc_start: 0.7654 (ptp-170) cc_final: 0.7318 (ttp80) REVERT: D 406 ARG cc_start: 0.8231 (mpp-170) cc_final: 0.7910 (mpp-170) REVERT: D 425 ILE cc_start: 0.7366 (tp) cc_final: 0.7043 (tp) REVERT: D 431 ASP cc_start: 0.8522 (t0) cc_final: 0.7910 (t0) REVERT: D 444 PHE cc_start: 0.7940 (m-80) cc_final: 0.7672 (m-80) REVERT: D 449 VAL cc_start: 0.8596 (p) cc_final: 0.8346 (t) REVERT: D 467 GLN cc_start: 0.8420 (mt0) cc_final: 0.7660 (mp10) REVERT: D 537 TYR cc_start: 0.8478 (t80) cc_final: 0.8165 (t80) REVERT: D 549 ASN cc_start: 0.7266 (m-40) cc_final: 0.6942 (m-40) REVERT: D 608 ASN cc_start: 0.8808 (t0) cc_final: 0.8341 (t0) REVERT: E 61 ARG cc_start: 0.8275 (mtm-85) cc_final: 0.7595 (mtm110) REVERT: E 101 SER cc_start: 0.7673 (m) cc_final: 0.7309 (t) REVERT: E 113 CYS cc_start: 0.7757 (t) cc_final: 0.7451 (t) REVERT: E 125 PHE cc_start: 0.7920 (t80) cc_final: 0.7699 (t80) REVERT: E 158 TRP cc_start: 0.8576 (t-100) cc_final: 0.8350 (t-100) REVERT: E 179 MET cc_start: 0.7610 (ptp) cc_final: 0.7240 (ptp) REVERT: E 184 LYS cc_start: 0.8950 (mmmt) cc_final: 0.8640 (mmmt) REVERT: E 188 ASP cc_start: 0.7468 (p0) cc_final: 0.7206 (p0) REVERT: E 199 ARG cc_start: 0.7839 (mtp180) cc_final: 0.7389 (mtp180) REVERT: E 240 ARG cc_start: 0.7707 (OUTLIER) cc_final: 0.7433 (ptt180) REVERT: E 273 ASN cc_start: 0.8341 (t0) cc_final: 0.8137 (t0) REVERT: E 282 THR cc_start: 0.8221 (p) cc_final: 0.7842 (p) REVERT: E 314 SER cc_start: 0.8702 (m) cc_final: 0.8460 (p) REVERT: E 316 GLU cc_start: 0.7172 (mm-30) cc_final: 0.6898 (mm-30) REVERT: E 326 ASN cc_start: 0.7868 (m-40) cc_final: 0.7400 (m-40) REVERT: E 328 LYS cc_start: 0.8075 (mttt) cc_final: 0.7657 (mttt) REVERT: E 351 ASN cc_start: 0.8585 (t0) cc_final: 0.8257 (t0) REVERT: E 363 TRP cc_start: 0.7619 (t60) cc_final: 0.7202 (t60) REVERT: E 394 ARG cc_start: 0.7957 (mtm-85) cc_final: 0.7719 (mtm-85) REVERT: E 406 ARG cc_start: 0.8210 (mpp-170) cc_final: 0.7816 (mtm-85) REVERT: E 427 GLU cc_start: 0.8117 (tp30) cc_final: 0.7807 (tp30) REVERT: E 432 LEU cc_start: 0.8568 (tp) cc_final: 0.8229 (mt) REVERT: E 435 GLN cc_start: 0.7283 (mm-40) cc_final: 0.7012 (mm-40) REVERT: E 449 VAL cc_start: 0.8497 (p) cc_final: 0.8287 (t) REVERT: E 467 GLN cc_start: 0.8238 (mt0) cc_final: 0.7986 (mt0) REVERT: E 470 LYS cc_start: 0.8284 (mttt) cc_final: 0.8017 (mttt) REVERT: E 474 TRP cc_start: 0.8359 (m100) cc_final: 0.7603 (m100) REVERT: E 486 MET cc_start: 0.8043 (mtp) cc_final: 0.7733 (mtp) REVERT: E 496 THR cc_start: 0.8025 (m) cc_final: 0.7811 (p) REVERT: E 502 GLN cc_start: 0.8319 (tp-100) cc_final: 0.7955 (tp-100) REVERT: E 508 TYR cc_start: 0.7633 (m-10) cc_final: 0.7428 (m-10) REVERT: E 510 ILE cc_start: 0.8463 (mm) cc_final: 0.8047 (mm) REVERT: E 544 LYS cc_start: 0.8530 (tmmt) cc_final: 0.8236 (tmmt) REVERT: E 584 ASP cc_start: 0.7246 (m-30) cc_final: 0.6769 (m-30) REVERT: E 604 GLN cc_start: 0.7195 (tm-30) cc_final: 0.6813 (tm-30) REVERT: E 607 LYS cc_start: 0.7862 (tptt) cc_final: 0.7434 (tptt) REVERT: E 608 ASN cc_start: 0.8740 (t0) cc_final: 0.7929 (t0) REVERT: F 79 ARG cc_start: 0.7517 (ptt90) cc_final: 0.6783 (ttp-110) REVERT: F 106 LYS cc_start: 0.8490 (tttt) cc_final: 0.8136 (tttt) REVERT: F 119 GLU cc_start: 0.6499 (tp30) cc_final: 0.6115 (tp30) REVERT: F 184 LYS cc_start: 0.8721 (mmmt) cc_final: 0.8505 (mmmt) REVERT: F 188 ASP cc_start: 0.7046 (p0) cc_final: 0.6724 (p0) REVERT: F 199 ARG cc_start: 0.7817 (mtp180) cc_final: 0.7508 (mtp180) REVERT: F 240 ARG cc_start: 0.7923 (OUTLIER) cc_final: 0.7635 (ttp80) REVERT: F 255 ARG cc_start: 0.7623 (ttp80) cc_final: 0.7180 (ttp80) REVERT: F 304 ILE cc_start: 0.7215 (mt) cc_final: 0.6946 (mp) REVERT: F 326 ASN cc_start: 0.7886 (m-40) cc_final: 0.7403 (m-40) REVERT: F 328 LYS cc_start: 0.8338 (mttt) cc_final: 0.7849 (mttt) REVERT: F 338 GLN cc_start: 0.7733 (tp40) cc_final: 0.7081 (tp-100) REVERT: F 344 GLU cc_start: 0.7709 (tt0) cc_final: 0.7263 (tp30) REVERT: F 350 PHE cc_start: 0.8168 (m-80) cc_final: 0.7545 (m-80) REVERT: F 363 TRP cc_start: 0.7481 (t60) cc_final: 0.7094 (t60) REVERT: F 374 ARG cc_start: 0.8135 (ttt180) cc_final: 0.7705 (ttt-90) REVERT: F 383 ASN cc_start: 0.7793 (m110) cc_final: 0.7172 (m110) REVERT: F 406 ARG cc_start: 0.8219 (mpp-170) cc_final: 0.7726 (mpp-170) REVERT: F 425 ILE cc_start: 0.7188 (tp) cc_final: 0.6813 (tp) REVERT: F 453 ARG cc_start: 0.8236 (ttt180) cc_final: 0.7775 (ttt90) REVERT: F 458 GLN cc_start: 0.8270 (mt0) cc_final: 0.8066 (mt0) REVERT: F 464 LEU cc_start: 0.8309 (mt) cc_final: 0.7749 (mp) REVERT: F 467 GLN cc_start: 0.8280 (OUTLIER) cc_final: 0.7289 (pm20) REVERT: F 474 TRP cc_start: 0.8396 (m100) cc_final: 0.7270 (m100) REVERT: F 541 VAL cc_start: 0.8921 (t) cc_final: 0.8629 (t) REVERT: F 544 LYS cc_start: 0.8546 (tmmt) cc_final: 0.8301 (tmmt) REVERT: F 549 ASN cc_start: 0.7262 (m-40) cc_final: 0.6978 (m-40) REVERT: F 607 LYS cc_start: 0.7968 (tptt) cc_final: 0.7445 (tptt) REVERT: F 608 ASN cc_start: 0.8725 (t0) cc_final: 0.7955 (t0) REVERT: G 65 ARG cc_start: 0.8529 (ptp90) cc_final: 0.8163 (mtm-85) REVERT: G 101 SER cc_start: 0.7462 (m) cc_final: 0.6956 (t) REVERT: G 179 MET cc_start: 0.7641 (ptp) cc_final: 0.7406 (ptp) REVERT: G 188 ASP cc_start: 0.7420 (p0) cc_final: 0.7090 (p0) REVERT: G 255 ARG cc_start: 0.7538 (ttp80) cc_final: 0.7168 (ttp80) REVERT: G 285 ARG cc_start: 0.7509 (mtp180) cc_final: 0.7228 (ttp-170) REVERT: G 326 ASN cc_start: 0.8091 (m-40) cc_final: 0.7622 (m-40) REVERT: G 328 LYS cc_start: 0.8167 (mttt) cc_final: 0.7878 (mttt) REVERT: G 351 ASN cc_start: 0.8614 (t0) cc_final: 0.8319 (t0) REVERT: G 363 TRP cc_start: 0.7676 (t60) cc_final: 0.7197 (t60) REVERT: G 375 GLU cc_start: 0.8552 (mt-10) cc_final: 0.8339 (mt-10) REVERT: G 381 LEU cc_start: 0.8918 (tp) cc_final: 0.8624 (tp) REVERT: G 383 ASN cc_start: 0.7232 (m110) cc_final: 0.6827 (m110) REVERT: G 406 ARG cc_start: 0.8391 (mpp-170) cc_final: 0.8032 (mpp-170) REVERT: G 409 GLU cc_start: 0.8382 (mt-10) cc_final: 0.8149 (mt-10) REVERT: G 427 GLU cc_start: 0.8286 (tp30) cc_final: 0.7707 (tp30) REVERT: G 449 VAL cc_start: 0.8737 (p) cc_final: 0.8488 (t) REVERT: G 458 GLN cc_start: 0.8335 (mt0) cc_final: 0.7934 (mt0) REVERT: G 461 GLU cc_start: 0.7419 (mt-10) cc_final: 0.7092 (mt-10) REVERT: G 467 GLN cc_start: 0.8172 (mt0) cc_final: 0.7719 (pm20) REVERT: G 510 ILE cc_start: 0.8431 (mm) cc_final: 0.8108 (mm) REVERT: G 514 ILE cc_start: 0.8284 (mm) cc_final: 0.8007 (mm) REVERT: G 544 LYS cc_start: 0.8632 (tmmt) cc_final: 0.8374 (tmmt) REVERT: G 554 THR cc_start: 0.8032 (m) cc_final: 0.7673 (t) REVERT: G 584 ASP cc_start: 0.7361 (m-30) cc_final: 0.7066 (m-30) REVERT: G 608 ASN cc_start: 0.8668 (t0) cc_final: 0.8100 (t0) REVERT: G 613 ASP cc_start: 0.7967 (t70) cc_final: 0.7571 (t0) REVERT: H 69 ILE cc_start: 0.8580 (mm) cc_final: 0.8206 (tp) REVERT: H 79 ARG cc_start: 0.7515 (ptt90) cc_final: 0.7076 (ptm-80) REVERT: H 125 PHE cc_start: 0.7942 (t80) cc_final: 0.7695 (t80) REVERT: H 184 LYS cc_start: 0.8756 (mmmt) cc_final: 0.8409 (mmmt) REVERT: H 199 ARG cc_start: 0.7828 (mtp180) cc_final: 0.7600 (mtp180) REVERT: H 223 GLU cc_start: 0.7005 (tm-30) cc_final: 0.6210 (tm-30) REVERT: H 247 LEU cc_start: 0.8222 (mt) cc_final: 0.8010 (mt) REVERT: H 282 THR cc_start: 0.8335 (p) cc_final: 0.7869 (m) REVERT: H 305 VAL cc_start: 0.8509 (t) cc_final: 0.8112 (m) REVERT: H 316 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6821 (mt-10) REVERT: H 326 ASN cc_start: 0.7888 (m-40) cc_final: 0.7371 (m-40) REVERT: H 328 LYS cc_start: 0.8283 (mttt) cc_final: 0.7944 (mttt) REVERT: H 341 ARG cc_start: 0.7851 (mtm-85) cc_final: 0.7624 (mtm-85) REVERT: H 350 PHE cc_start: 0.8233 (m-80) cc_final: 0.7813 (m-80) REVERT: H 367 ILE cc_start: 0.8711 (tt) cc_final: 0.8478 (pt) REVERT: H 380 GLU cc_start: 0.8018 (tt0) cc_final: 0.7775 (tt0) REVERT: H 383 ASN cc_start: 0.7702 (m110) cc_final: 0.7387 (m110) REVERT: H 405 HIS cc_start: 0.7136 (t70) cc_final: 0.6817 (t-90) REVERT: H 406 ARG cc_start: 0.8307 (mpp-170) cc_final: 0.7960 (mpp-170) REVERT: H 425 ILE cc_start: 0.7337 (tp) cc_final: 0.7012 (tp) REVERT: H 431 ASP cc_start: 0.8534 (t0) cc_final: 0.8309 (t0) REVERT: H 435 GLN cc_start: 0.7443 (mp10) cc_final: 0.7153 (mp10) REVERT: H 453 ARG cc_start: 0.8278 (ttt180) cc_final: 0.7980 (ttt90) REVERT: H 467 GLN cc_start: 0.8410 (mt0) cc_final: 0.8208 (mt0) REVERT: H 474 TRP cc_start: 0.8426 (m100) cc_final: 0.7228 (m100) REVERT: H 502 GLN cc_start: 0.8199 (tp40) cc_final: 0.7955 (tp40) REVERT: H 544 LYS cc_start: 0.8641 (tmmt) cc_final: 0.8399 (tmmt) REVERT: H 549 ASN cc_start: 0.7305 (m-40) cc_final: 0.6910 (m-40) REVERT: H 608 ASN cc_start: 0.8924 (t0) cc_final: 0.8588 (t0) outliers start: 133 outliers final: 100 residues processed: 1269 average time/residue: 0.2339 time to fit residues: 454.7788 Evaluate side-chains 1265 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 1159 time to evaluate : 1.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 HIS Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 240 ARG Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 435 GLN Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 498 ILE Chi-restraints excluded: chain A residue 521 MET Chi-restraints excluded: chain A residue 602 TYR Chi-restraints excluded: chain A residue 624 ASN Chi-restraints excluded: chain B residue 67 HIS Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain B residue 605 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 234 GLU Chi-restraints excluded: chain C residue 266 GLU Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 384 VAL Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 411 THR Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 519 GLN Chi-restraints excluded: chain C residue 557 ILE Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain D residue 67 HIS Chi-restraints excluded: chain D residue 114 MET Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 364 HIS Chi-restraints excluded: chain D residue 367 ILE Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 384 VAL Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 162 ILE Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 376 GLU Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 538 ILE Chi-restraints excluded: chain F residue 67 HIS Chi-restraints excluded: chain F residue 114 MET Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 238 ILE Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 366 SER Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 457 THR Chi-restraints excluded: chain F residue 467 GLN Chi-restraints excluded: chain F residue 602 TYR Chi-restraints excluded: chain F residue 605 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 295 LEU Chi-restraints excluded: chain G residue 314 SER Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 384 VAL Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 498 ILE Chi-restraints excluded: chain G residue 557 ILE Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 67 HIS Chi-restraints excluded: chain H residue 103 PHE Chi-restraints excluded: chain H residue 114 MET Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 366 SER Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 519 GLN Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 367 optimal weight: 4.9990 chunk 285 optimal weight: 2.9990 chunk 348 optimal weight: 0.7980 chunk 116 optimal weight: 0.7980 chunk 389 optimal weight: 2.9990 chunk 312 optimal weight: 8.9990 chunk 79 optimal weight: 1.9990 chunk 80 optimal weight: 0.8980 chunk 7 optimal weight: 1.9990 chunk 398 optimal weight: 3.9990 chunk 130 optimal weight: 0.5980 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 174 GLN A 399 ASN ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 622 ASN A 624 ASN B 170 GLN ** B 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 535 GLN C 67 HIS C 399 ASN C 502 GLN C 519 GLN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 604 GLN D 338 GLN E 174 GLN E 338 GLN E 399 ASN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN F 372 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 67 HIS G 338 GLN G 399 ASN H 372 GLN H 399 ASN H 458 GLN H 519 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3792 r_free = 0.3792 target = 0.137825 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3377 r_free = 0.3377 target = 0.110406 restraints weight = 59393.360| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.114631 restraints weight = 30749.241| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3485 r_free = 0.3485 target = 0.117471 restraints weight = 19802.952| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3515 r_free = 0.3515 target = 0.119429 restraints weight = 14780.859| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.120383 restraints weight = 12108.380| |-----------------------------------------------------------------------------| r_work (final): 0.3521 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7277 moved from start: 0.3592 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 33757 Z= 0.193 Angle : 0.622 8.888 45697 Z= 0.324 Chirality : 0.045 0.202 5059 Planarity : 0.004 0.051 5909 Dihedral : 5.125 55.903 4522 Min Nonbonded Distance : 2.375 Molprobity Statistics. All-atom Clashscore : 12.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.87 % Favored : 94.13 % Rotamer: Outliers : 3.75 % Allowed : 17.30 % Favored : 78.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.49 (0.13), residues: 4004 helix: 0.49 (0.13), residues: 1483 sheet: -0.39 (0.18), residues: 912 loop : -0.93 (0.16), residues: 1609 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG E 255 TYR 0.027 0.002 TYR B 484 PHE 0.018 0.001 PHE D 444 TRP 0.026 0.001 TRP G 122 HIS 0.007 0.001 HIS H 405 Details of bonding type rmsd covalent geometry : bond 0.00411 (33757) covalent geometry : angle 0.62239 (45697) hydrogen bonds : bond 0.03864 ( 1389) hydrogen bonds : angle 5.96391 ( 3813) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1326 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 134 poor density : 1192 time to evaluate : 1.265 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ARG cc_start: 0.8141 (mtt180) cc_final: 0.7734 (mtm110) REVERT: A 69 ILE cc_start: 0.8591 (mm) cc_final: 0.8217 (tp) REVERT: A 79 ARG cc_start: 0.7530 (ptt90) cc_final: 0.7187 (ptm-80) REVERT: A 101 SER cc_start: 0.7705 (m) cc_final: 0.7400 (t) REVERT: A 113 CYS cc_start: 0.7422 (t) cc_final: 0.6994 (t) REVERT: A 125 PHE cc_start: 0.7923 (t80) cc_final: 0.7695 (t80) REVERT: A 170 GLN cc_start: 0.8175 (tm-30) cc_final: 0.7763 (tm-30) REVERT: A 179 MET cc_start: 0.7698 (ptp) cc_final: 0.7355 (ptp) REVERT: A 180 PHE cc_start: 0.7815 (m-80) cc_final: 0.7595 (m-10) REVERT: A 184 LYS cc_start: 0.8785 (mmmt) cc_final: 0.8163 (mmmt) REVERT: A 199 ARG cc_start: 0.7961 (mtp180) cc_final: 0.7352 (mtp180) REVERT: A 261 VAL cc_start: 0.8185 (OUTLIER) cc_final: 0.7869 (p) REVERT: A 285 ARG cc_start: 0.7637 (mtp180) cc_final: 0.7072 (ttm110) REVERT: A 310 ASP cc_start: 0.6315 (m-30) cc_final: 0.6059 (m-30) REVERT: A 326 ASN cc_start: 0.7963 (m-40) cc_final: 0.7471 (m-40) REVERT: A 338 GLN cc_start: 0.7849 (tp-100) cc_final: 0.7554 (tp-100) REVERT: A 344 GLU cc_start: 0.7768 (tt0) cc_final: 0.7479 (tt0) REVERT: A 351 ASN cc_start: 0.8752 (t0) cc_final: 0.8348 (t0) REVERT: A 363 TRP cc_start: 0.7654 (t60) cc_final: 0.7169 (t60) REVERT: A 367 ILE cc_start: 0.8738 (tt) cc_final: 0.8473 (pt) REVERT: A 383 ASN cc_start: 0.7215 (m110) cc_final: 0.6822 (m110) REVERT: A 394 ARG cc_start: 0.8506 (mtm-85) cc_final: 0.7919 (mtm-85) REVERT: A 406 ARG cc_start: 0.8288 (mpp-170) cc_final: 0.7959 (mpp-170) REVERT: A 409 GLU cc_start: 0.8294 (mt-10) cc_final: 0.8043 (mt-10) REVERT: A 413 PHE cc_start: 0.6745 (t80) cc_final: 0.6322 (t80) REVERT: A 435 GLN cc_start: 0.7278 (OUTLIER) cc_final: 0.6827 (mp10) REVERT: A 449 VAL cc_start: 0.8755 (p) cc_final: 0.8443 (t) REVERT: A 453 ARG cc_start: 0.8154 (ttt180) cc_final: 0.7925 (ttt180) REVERT: A 467 GLN cc_start: 0.8158 (mt0) cc_final: 0.7633 (mp10) REVERT: A 510 ILE cc_start: 0.8589 (mm) cc_final: 0.8195 (mm) REVERT: A 519 GLN cc_start: 0.7864 (mt0) cc_final: 0.7520 (mt0) REVERT: A 544 LYS cc_start: 0.8462 (tmmt) cc_final: 0.8135 (tmmt) REVERT: A 550 ASN cc_start: 0.8295 (t0) cc_final: 0.8051 (t0) REVERT: A 584 ASP cc_start: 0.7345 (m-30) cc_final: 0.6829 (m-30) REVERT: A 607 LYS cc_start: 0.8085 (tptt) cc_final: 0.7670 (tptt) REVERT: A 608 ASN cc_start: 0.8857 (t0) cc_final: 0.8091 (t0) REVERT: B 61 ARG cc_start: 0.8426 (mtt90) cc_final: 0.7695 (mtm110) REVERT: B 72 GLN cc_start: 0.6643 (mp10) cc_final: 0.5396 (mp10) REVERT: B 79 ARG cc_start: 0.7364 (ptt90) cc_final: 0.6888 (ttp-110) REVERT: B 128 SER cc_start: 0.7436 (t) cc_final: 0.7061 (p) REVERT: B 158 TRP cc_start: 0.8368 (t-100) cc_final: 0.8033 (t-100) REVERT: B 170 GLN cc_start: 0.8003 (OUTLIER) cc_final: 0.7796 (tm-30) REVERT: B 184 LYS cc_start: 0.8757 (mmmt) cc_final: 0.8493 (mmmt) REVERT: B 198 LEU cc_start: 0.7684 (OUTLIER) cc_final: 0.7482 (pp) REVERT: B 223 GLU cc_start: 0.7079 (tm-30) cc_final: 0.6691 (tm-30) REVERT: B 240 ARG cc_start: 0.7987 (ttm110) cc_final: 0.7248 (ttp-110) REVERT: B 255 ARG cc_start: 0.7670 (ttp80) cc_final: 0.7183 (ttp80) REVERT: B 305 VAL cc_start: 0.8568 (t) cc_final: 0.8255 (m) REVERT: B 310 ASP cc_start: 0.6588 (m-30) cc_final: 0.6250 (m-30) REVERT: B 324 LYS cc_start: 0.8635 (mttt) cc_final: 0.8356 (mttt) REVERT: B 326 ASN cc_start: 0.7867 (m-40) cc_final: 0.7457 (m-40) REVERT: B 329 ARG cc_start: 0.8205 (ptt180) cc_final: 0.6357 (ptt180) REVERT: B 338 GLN cc_start: 0.7720 (tm-30) cc_final: 0.7286 (tm-30) REVERT: B 341 ARG cc_start: 0.8049 (ptp-110) cc_final: 0.7757 (mtm-85) REVERT: B 344 GLU cc_start: 0.7633 (tt0) cc_final: 0.7282 (tt0) REVERT: B 350 PHE cc_start: 0.8370 (m-80) cc_final: 0.8049 (m-80) REVERT: B 375 GLU cc_start: 0.8333 (mt-10) cc_final: 0.8062 (mt-10) REVERT: B 381 LEU cc_start: 0.8860 (tp) cc_final: 0.8651 (tp) REVERT: B 432 LEU cc_start: 0.8548 (tp) cc_final: 0.8158 (mt) REVERT: B 441 TRP cc_start: 0.7112 (OUTLIER) cc_final: 0.6894 (t60) REVERT: B 453 ARG cc_start: 0.8169 (ttt180) cc_final: 0.7796 (ttt90) REVERT: B 467 GLN cc_start: 0.8390 (mt0) cc_final: 0.7792 (mp10) REVERT: B 474 TRP cc_start: 0.8599 (m100) cc_final: 0.7555 (m100) REVERT: B 479 GLU cc_start: 0.7131 (tt0) cc_final: 0.6666 (tt0) REVERT: B 502 GLN cc_start: 0.8132 (tp40) cc_final: 0.7906 (tp40) REVERT: B 509 ASP cc_start: 0.7751 (m-30) cc_final: 0.7287 (m-30) REVERT: B 537 TYR cc_start: 0.8587 (t80) cc_final: 0.8318 (t80) REVERT: B 541 VAL cc_start: 0.8879 (t) cc_final: 0.8479 (t) REVERT: B 544 LYS cc_start: 0.8664 (tmmt) cc_final: 0.8462 (tmmt) REVERT: B 549 ASN cc_start: 0.7325 (m-40) cc_final: 0.6895 (m-40) REVERT: B 608 ASN cc_start: 0.8820 (t0) cc_final: 0.8383 (t0) REVERT: C 61 ARG cc_start: 0.8082 (mtm-85) cc_final: 0.7804 (mtm-85) REVERT: C 67 HIS cc_start: 0.8465 (t-90) cc_final: 0.8257 (t70) REVERT: C 69 ILE cc_start: 0.8538 (mm) cc_final: 0.8254 (tp) REVERT: C 101 SER cc_start: 0.7763 (m) cc_final: 0.7144 (t) REVERT: C 125 PHE cc_start: 0.7825 (t80) cc_final: 0.7559 (t80) REVERT: C 152 GLU cc_start: 0.7611 (mm-30) cc_final: 0.6706 (mp0) REVERT: C 166 GLU cc_start: 0.8107 (mt-10) cc_final: 0.7323 (mt-10) REVERT: C 170 GLN cc_start: 0.7844 (tp40) cc_final: 0.7598 (tp40) REVERT: C 179 MET cc_start: 0.7607 (ptp) cc_final: 0.7292 (ptp) REVERT: C 184 LYS cc_start: 0.8899 (mmmt) cc_final: 0.8356 (mmmt) REVERT: C 197 TYR cc_start: 0.7360 (t80) cc_final: 0.7098 (t80) REVERT: C 255 ARG cc_start: 0.7946 (ttp80) cc_final: 0.7334 (ttp80) REVERT: C 273 ASN cc_start: 0.8344 (t0) cc_final: 0.8092 (t0) REVERT: C 276 THR cc_start: 0.8518 (m) cc_final: 0.8215 (t) REVERT: C 310 ASP cc_start: 0.6814 (p0) cc_final: 0.6412 (p0) REVERT: C 326 ASN cc_start: 0.7934 (m-40) cc_final: 0.7497 (m-40) REVERT: C 328 LYS cc_start: 0.8165 (mttt) cc_final: 0.7776 (mttt) REVERT: C 329 ARG cc_start: 0.8029 (ptt180) cc_final: 0.6101 (ptm-80) REVERT: C 338 GLN cc_start: 0.7948 (tm-30) cc_final: 0.7730 (tm-30) REVERT: C 351 ASN cc_start: 0.8608 (t0) cc_final: 0.8228 (t0) REVERT: C 363 TRP cc_start: 0.7601 (t60) cc_final: 0.7164 (t60) REVERT: C 367 ILE cc_start: 0.8639 (tt) cc_final: 0.8436 (pt) REVERT: C 374 ARG cc_start: 0.8461 (ttp80) cc_final: 0.8137 (ttt180) REVERT: C 375 GLU cc_start: 0.8413 (mm-30) cc_final: 0.8073 (mt-10) REVERT: C 383 ASN cc_start: 0.7301 (m110) cc_final: 0.6920 (m110) REVERT: C 386 GLN cc_start: 0.8430 (tt0) cc_final: 0.8217 (tt0) REVERT: C 406 ARG cc_start: 0.8306 (mpp-170) cc_final: 0.7818 (mtm-85) REVERT: C 409 GLU cc_start: 0.8233 (mt-10) cc_final: 0.7901 (mt-10) REVERT: C 427 GLU cc_start: 0.8265 (tp30) cc_final: 0.7811 (tp30) REVERT: C 435 GLN cc_start: 0.7485 (mm-40) cc_final: 0.7226 (mp10) REVERT: C 449 VAL cc_start: 0.8763 (p) cc_final: 0.8540 (t) REVERT: C 453 ARG cc_start: 0.8218 (ttt180) cc_final: 0.8013 (ttp80) REVERT: C 461 GLU cc_start: 0.7473 (mt-10) cc_final: 0.7217 (mt-10) REVERT: C 474 TRP cc_start: 0.8461 (m100) cc_final: 0.7431 (m100) REVERT: C 495 ARG cc_start: 0.7678 (tmt170) cc_final: 0.7371 (tmt-80) REVERT: C 502 GLN cc_start: 0.8379 (tp-100) cc_final: 0.7955 (tp-100) REVERT: C 510 ILE cc_start: 0.8523 (mm) cc_final: 0.8161 (mm) REVERT: C 514 ILE cc_start: 0.7992 (mm) cc_final: 0.7710 (mm) REVERT: C 541 VAL cc_start: 0.8863 (t) cc_final: 0.8143 (p) REVERT: C 544 LYS cc_start: 0.8550 (tmmt) cc_final: 0.8303 (tmmt) REVERT: C 554 THR cc_start: 0.8041 (m) cc_final: 0.7579 (t) REVERT: C 584 ASP cc_start: 0.7212 (m-30) cc_final: 0.6560 (m-30) REVERT: C 607 LYS cc_start: 0.7929 (tptt) cc_final: 0.7426 (tptt) REVERT: C 608 ASN cc_start: 0.8773 (t0) cc_final: 0.8032 (t0) REVERT: D 61 ARG cc_start: 0.8470 (mtm110) cc_final: 0.8233 (mtm110) REVERT: D 69 ILE cc_start: 0.8519 (mm) cc_final: 0.8179 (tp) REVERT: D 79 ARG cc_start: 0.7645 (ptt90) cc_final: 0.7017 (ptt90) REVERT: D 125 PHE cc_start: 0.7916 (t80) cc_final: 0.7635 (t80) REVERT: D 219 LEU cc_start: 0.7918 (mt) cc_final: 0.7679 (mt) REVERT: D 223 GLU cc_start: 0.6910 (tm-30) cc_final: 0.6260 (tm-30) REVERT: D 234 GLU cc_start: 0.6911 (tm-30) cc_final: 0.6366 (tm-30) REVERT: D 240 ARG cc_start: 0.7977 (ttp-110) cc_final: 0.7603 (ttp80) REVERT: D 295 LEU cc_start: 0.7826 (mt) cc_final: 0.7590 (mm) REVERT: D 326 ASN cc_start: 0.7860 (m-40) cc_final: 0.7479 (m-40) REVERT: D 383 ASN cc_start: 0.7882 (m110) cc_final: 0.7348 (m110) REVERT: D 400 ARG cc_start: 0.7658 (ptp-170) cc_final: 0.7248 (ttp80) REVERT: D 406 ARG cc_start: 0.8264 (mpp-170) cc_final: 0.7955 (mpp-170) REVERT: D 425 ILE cc_start: 0.7294 (tp) cc_final: 0.6965 (tp) REVERT: D 431 ASP cc_start: 0.8501 (t0) cc_final: 0.7783 (t0) REVERT: D 449 VAL cc_start: 0.8628 (p) cc_final: 0.8357 (t) REVERT: D 455 MET cc_start: 0.8178 (ttm) cc_final: 0.7858 (mtt) REVERT: D 484 TYR cc_start: 0.8307 (m-80) cc_final: 0.7913 (m-10) REVERT: D 502 GLN cc_start: 0.8078 (tp40) cc_final: 0.7849 (tp40) REVERT: D 549 ASN cc_start: 0.7244 (m-40) cc_final: 0.6781 (m-40) REVERT: D 608 ASN cc_start: 0.8826 (t0) cc_final: 0.8401 (t0) REVERT: E 61 ARG cc_start: 0.8170 (mtm-85) cc_final: 0.7823 (mtm-85) REVERT: E 62 GLN cc_start: 0.8639 (pp30) cc_final: 0.8367 (pp30) REVERT: E 69 ILE cc_start: 0.8734 (mm) cc_final: 0.8292 (tp) REVERT: E 79 ARG cc_start: 0.7399 (ptt90) cc_final: 0.7048 (ptm-80) REVERT: E 101 SER cc_start: 0.7718 (m) cc_final: 0.7347 (t) REVERT: E 113 CYS cc_start: 0.7766 (t) cc_final: 0.7501 (t) REVERT: E 125 PHE cc_start: 0.7936 (t80) cc_final: 0.7705 (t80) REVERT: E 170 GLN cc_start: 0.8066 (tm-30) cc_final: 0.7722 (pp30) REVERT: E 179 MET cc_start: 0.7611 (ptp) cc_final: 0.7237 (ptp) REVERT: E 184 LYS cc_start: 0.8966 (mmmt) cc_final: 0.8699 (mmmt) REVERT: E 199 ARG cc_start: 0.7812 (mtp180) cc_final: 0.7258 (mtp180) REVERT: E 240 ARG cc_start: 0.7738 (OUTLIER) cc_final: 0.7363 (ptt180) REVERT: E 255 ARG cc_start: 0.8029 (ttp80) cc_final: 0.7747 (ttp80) REVERT: E 314 SER cc_start: 0.8596 (m) cc_final: 0.8389 (p) REVERT: E 316 GLU cc_start: 0.7280 (mm-30) cc_final: 0.6989 (mm-30) REVERT: E 326 ASN cc_start: 0.7848 (m-40) cc_final: 0.7398 (m-40) REVERT: E 328 LYS cc_start: 0.8094 (mttt) cc_final: 0.7647 (mttt) REVERT: E 338 GLN cc_start: 0.7809 (tp40) cc_final: 0.7597 (tp-100) REVERT: E 351 ASN cc_start: 0.8594 (t0) cc_final: 0.8254 (t0) REVERT: E 363 TRP cc_start: 0.7641 (t60) cc_final: 0.7264 (t60) REVERT: E 386 GLN cc_start: 0.7774 (mp10) cc_final: 0.7433 (mp10) REVERT: E 394 ARG cc_start: 0.7945 (mtm-85) cc_final: 0.7742 (mtm180) REVERT: E 406 ARG cc_start: 0.8253 (mpp-170) cc_final: 0.7847 (mtm-85) REVERT: E 409 GLU cc_start: 0.8367 (mt-10) cc_final: 0.8164 (mt-10) REVERT: E 427 GLU cc_start: 0.8193 (tp30) cc_final: 0.7835 (tp30) REVERT: E 432 LEU cc_start: 0.8555 (tp) cc_final: 0.8225 (mt) REVERT: E 453 ARG cc_start: 0.7957 (ttt180) cc_final: 0.7588 (ttt90) REVERT: E 467 GLN cc_start: 0.8245 (mt0) cc_final: 0.8005 (pt0) REVERT: E 470 LYS cc_start: 0.8297 (mttt) cc_final: 0.8020 (mttt) REVERT: E 474 TRP cc_start: 0.8352 (m100) cc_final: 0.7588 (m100) REVERT: E 486 MET cc_start: 0.8009 (mtp) cc_final: 0.7694 (mtp) REVERT: E 495 ARG cc_start: 0.7487 (tmt-80) cc_final: 0.7188 (tmt-80) REVERT: E 496 THR cc_start: 0.8023 (m) cc_final: 0.7776 (p) REVERT: E 508 TYR cc_start: 0.7635 (m-10) cc_final: 0.7351 (m-10) REVERT: E 510 ILE cc_start: 0.8484 (mm) cc_final: 0.7994 (mm) REVERT: E 544 LYS cc_start: 0.8537 (tmmt) cc_final: 0.8235 (tmmt) REVERT: E 584 ASP cc_start: 0.7264 (m-30) cc_final: 0.6737 (m-30) REVERT: E 607 LYS cc_start: 0.7857 (tptt) cc_final: 0.7399 (tptt) REVERT: E 608 ASN cc_start: 0.8703 (t0) cc_final: 0.7964 (t0) REVERT: F 79 ARG cc_start: 0.7517 (ptt90) cc_final: 0.6798 (ttp-110) REVERT: F 106 LYS cc_start: 0.8509 (tttt) cc_final: 0.8305 (tttt) REVERT: F 119 GLU cc_start: 0.6541 (tp30) cc_final: 0.6105 (tp30) REVERT: F 184 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8513 (mmmt) REVERT: F 188 ASP cc_start: 0.7070 (p0) cc_final: 0.6778 (p0) REVERT: F 199 ARG cc_start: 0.7881 (mtp180) cc_final: 0.7394 (mtp180) REVERT: F 223 GLU cc_start: 0.7017 (tp30) cc_final: 0.6657 (tm-30) REVERT: F 240 ARG cc_start: 0.7941 (OUTLIER) cc_final: 0.7661 (ttp80) REVERT: F 265 ARG cc_start: 0.7111 (mtt180) cc_final: 0.6869 (mtt90) REVERT: F 282 THR cc_start: 0.8304 (p) cc_final: 0.8006 (p) REVERT: F 304 ILE cc_start: 0.7210 (mt) cc_final: 0.6922 (mp) REVERT: F 305 VAL cc_start: 0.8494 (t) cc_final: 0.8073 (p) REVERT: F 326 ASN cc_start: 0.7894 (m-40) cc_final: 0.7399 (m-40) REVERT: F 328 LYS cc_start: 0.8350 (mttt) cc_final: 0.7859 (mttt) REVERT: F 338 GLN cc_start: 0.7815 (tp40) cc_final: 0.7154 (tp-100) REVERT: F 344 GLU cc_start: 0.7725 (tt0) cc_final: 0.7203 (tp30) REVERT: F 347 ASN cc_start: 0.7737 (m-40) cc_final: 0.7391 (m-40) REVERT: F 350 PHE cc_start: 0.8196 (m-80) cc_final: 0.7600 (m-80) REVERT: F 363 TRP cc_start: 0.7507 (t60) cc_final: 0.7175 (t60) REVERT: F 374 ARG cc_start: 0.8124 (ttt180) cc_final: 0.7692 (ttt-90) REVERT: F 383 ASN cc_start: 0.7725 (m110) cc_final: 0.7016 (m110) REVERT: F 425 ILE cc_start: 0.7180 (tp) cc_final: 0.6789 (tp) REVERT: F 453 ARG cc_start: 0.8256 (ttt180) cc_final: 0.7789 (ttt90) REVERT: F 474 TRP cc_start: 0.8355 (m100) cc_final: 0.7239 (m100) REVERT: F 499 ASP cc_start: 0.7361 (p0) cc_final: 0.6960 (p0) REVERT: F 502 GLN cc_start: 0.8195 (tp40) cc_final: 0.7882 (tp40) REVERT: F 537 TYR cc_start: 0.8485 (t80) cc_final: 0.8241 (t80) REVERT: F 541 VAL cc_start: 0.8866 (t) cc_final: 0.8536 (p) REVERT: F 544 LYS cc_start: 0.8522 (tmmt) cc_final: 0.8295 (tmmt) REVERT: F 549 ASN cc_start: 0.7267 (m-40) cc_final: 0.6873 (m-40) REVERT: F 601 ARG cc_start: 0.7503 (mpt-90) cc_final: 0.7281 (mpt-90) REVERT: F 604 GLN cc_start: 0.7215 (tm-30) cc_final: 0.6954 (tm-30) REVERT: F 607 LYS cc_start: 0.7924 (tptt) cc_final: 0.7404 (tptt) REVERT: F 608 ASN cc_start: 0.8733 (t0) cc_final: 0.7921 (t0) REVERT: G 101 SER cc_start: 0.7480 (m) cc_final: 0.6991 (t) REVERT: G 179 MET cc_start: 0.7641 (ptp) cc_final: 0.7386 (ptp) REVERT: G 188 ASP cc_start: 0.7437 (p0) cc_final: 0.7111 (p0) REVERT: G 285 ARG cc_start: 0.7545 (mtp180) cc_final: 0.7233 (ttp-170) REVERT: G 326 ASN cc_start: 0.8094 (m-40) cc_final: 0.7651 (m-40) REVERT: G 328 LYS cc_start: 0.8169 (mttt) cc_final: 0.7901 (mttt) REVERT: G 329 ARG cc_start: 0.7969 (ptt180) cc_final: 0.5991 (tmm160) REVERT: G 351 ASN cc_start: 0.8626 (t0) cc_final: 0.8285 (t0) REVERT: G 363 TRP cc_start: 0.7693 (t60) cc_final: 0.7189 (t60) REVERT: G 381 LEU cc_start: 0.8823 (tp) cc_final: 0.8344 (tp) REVERT: G 383 ASN cc_start: 0.7277 (m110) cc_final: 0.6767 (m110) REVERT: G 406 ARG cc_start: 0.8408 (mpp-170) cc_final: 0.7982 (mpp-170) REVERT: G 409 GLU cc_start: 0.8405 (mt-10) cc_final: 0.8168 (mt-10) REVERT: G 427 GLU cc_start: 0.8255 (tp30) cc_final: 0.7920 (tp30) REVERT: G 453 ARG cc_start: 0.8186 (ttt180) cc_final: 0.7960 (ttt90) REVERT: G 458 GLN cc_start: 0.8301 (mt0) cc_final: 0.8040 (mt0) REVERT: G 461 GLU cc_start: 0.7477 (mt-10) cc_final: 0.7090 (mt-10) REVERT: G 467 GLN cc_start: 0.8189 (mt0) cc_final: 0.7767 (pm20) REVERT: G 474 TRP cc_start: 0.8387 (m100) cc_final: 0.7722 (m100) REVERT: G 495 ARG cc_start: 0.7507 (tmt170) cc_final: 0.7164 (tmt170) REVERT: G 499 ASP cc_start: 0.7419 (p0) cc_final: 0.6192 (p0) REVERT: G 510 ILE cc_start: 0.8422 (mm) cc_final: 0.8075 (mm) REVERT: G 514 ILE cc_start: 0.8273 (mm) cc_final: 0.7980 (mm) REVERT: G 541 VAL cc_start: 0.8977 (t) cc_final: 0.8443 (p) REVERT: G 544 LYS cc_start: 0.8614 (tmmt) cc_final: 0.8351 (tmmt) REVERT: G 554 THR cc_start: 0.7994 (m) cc_final: 0.7674 (t) REVERT: G 584 ASP cc_start: 0.7352 (m-30) cc_final: 0.5982 (m-30) REVERT: G 607 LYS cc_start: 0.7913 (tptt) cc_final: 0.7534 (tptt) REVERT: G 608 ASN cc_start: 0.8718 (t0) cc_final: 0.8141 (t0) REVERT: H 69 ILE cc_start: 0.8599 (mm) cc_final: 0.8041 (tp) REVERT: H 79 ARG cc_start: 0.7479 (ptt90) cc_final: 0.7147 (ptm-80) REVERT: H 125 PHE cc_start: 0.7897 (t80) cc_final: 0.7651 (t80) REVERT: H 184 LYS cc_start: 0.8777 (mmmt) cc_final: 0.8418 (mmmt) REVERT: H 199 ARG cc_start: 0.7875 (mtp180) cc_final: 0.7585 (mtp180) REVERT: H 223 GLU cc_start: 0.6961 (tm-30) cc_final: 0.6309 (tm-30) REVERT: H 240 ARG cc_start: 0.7446 (ptp-170) cc_final: 0.7099 (ttp80) REVERT: H 305 VAL cc_start: 0.8503 (t) cc_final: 0.8115 (m) REVERT: H 316 GLU cc_start: 0.7118 (mt-10) cc_final: 0.6733 (mt-10) REVERT: H 326 ASN cc_start: 0.7829 (m-40) cc_final: 0.7388 (m-40) REVERT: H 328 LYS cc_start: 0.8310 (mttt) cc_final: 0.7971 (mttt) REVERT: H 338 GLN cc_start: 0.7840 (tm-30) cc_final: 0.7340 (tp-100) REVERT: H 339 GLN cc_start: 0.7885 (mm-40) cc_final: 0.7529 (mp10) REVERT: H 350 PHE cc_start: 0.8254 (m-80) cc_final: 0.8005 (m-80) REVERT: H 367 ILE cc_start: 0.8692 (OUTLIER) cc_final: 0.8484 (pt) REVERT: H 380 GLU cc_start: 0.7962 (tt0) cc_final: 0.7753 (tt0) REVERT: H 383 ASN cc_start: 0.7832 (m110) cc_final: 0.7513 (m110) REVERT: H 405 HIS cc_start: 0.7141 (t70) cc_final: 0.6854 (t-90) REVERT: H 406 ARG cc_start: 0.8324 (mpp-170) cc_final: 0.7984 (mpp-170) REVERT: H 411 THR cc_start: 0.8285 (OUTLIER) cc_final: 0.7631 (p) REVERT: H 425 ILE cc_start: 0.7313 (tp) cc_final: 0.6950 (tp) REVERT: H 431 ASP cc_start: 0.8513 (t0) cc_final: 0.7756 (t0) REVERT: H 435 GLN cc_start: 0.7521 (mp10) cc_final: 0.7044 (mp10) REVERT: H 453 ARG cc_start: 0.8266 (ttt180) cc_final: 0.7862 (ttt90) REVERT: H 464 LEU cc_start: 0.8532 (mt) cc_final: 0.8304 (mm) REVERT: H 502 GLN cc_start: 0.8212 (tp40) cc_final: 0.7955 (tp40) REVERT: H 544 LYS cc_start: 0.8613 (tmmt) cc_final: 0.8374 (tmmt) REVERT: H 549 ASN cc_start: 0.7319 (m-40) cc_final: 0.6910 (m-40) REVERT: H 608 ASN cc_start: 0.8919 (t0) cc_final: 0.8581 (t0) outliers start: 134 outliers final: 100 residues processed: 1261 average time/residue: 0.2314 time to fit residues: 446.0482 Evaluate side-chains 1256 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 1147 time to evaluate : 1.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 298 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 376 GLU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 435 GLN Chi-restraints excluded: chain A residue 470 LYS Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 498 ILE Chi-restraints excluded: chain A residue 521 MET Chi-restraints excluded: chain A residue 602 TYR Chi-restraints excluded: chain A residue 624 ASN Chi-restraints excluded: chain B residue 67 HIS Chi-restraints excluded: chain B residue 170 GLN Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 441 TRP Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain B residue 605 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 266 GLU Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 384 VAL Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 411 THR Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 557 ILE Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain D residue 67 HIS Chi-restraints excluded: chain D residue 114 MET Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 364 HIS Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 384 VAL Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 457 THR Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 162 ILE Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 266 GLU Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 376 GLU Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain F residue 67 HIS Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 366 SER Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 441 TRP Chi-restraints excluded: chain F residue 467 GLN Chi-restraints excluded: chain F residue 486 MET Chi-restraints excluded: chain F residue 518 LEU Chi-restraints excluded: chain F residue 538 ILE Chi-restraints excluded: chain F residue 602 TYR Chi-restraints excluded: chain F residue 605 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 295 LEU Chi-restraints excluded: chain G residue 314 SER Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 384 VAL Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 557 ILE Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 67 HIS Chi-restraints excluded: chain H residue 103 PHE Chi-restraints excluded: chain H residue 114 MET Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 367 ILE Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 501 MET Chi-restraints excluded: chain H residue 519 GLN Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 400 optimal weight: 5.9990 chunk 340 optimal weight: 0.4980 chunk 392 optimal weight: 0.9990 chunk 304 optimal weight: 6.9990 chunk 28 optimal weight: 0.7980 chunk 339 optimal weight: 0.9980 chunk 258 optimal weight: 0.6980 chunk 390 optimal weight: 0.8980 chunk 362 optimal weight: 0.3980 chunk 186 optimal weight: 0.8980 chunk 242 optimal weight: 1.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 399 ASN ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 399 ASN C 492 GLN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 273 ASN D 467 GLN E 273 ASN E 399 ASN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN F 372 GLN F 458 GLN F 492 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 67 HIS G 338 GLN G 399 ASN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 273 ASN H 399 ASN H 492 GLN ** H 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3804 r_free = 0.3804 target = 0.138944 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3394 r_free = 0.3394 target = 0.111544 restraints weight = 59141.021| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.115768 restraints weight = 30636.075| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.118513 restraints weight = 19785.095| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3531 r_free = 0.3531 target = 0.120573 restraints weight = 14823.095| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3546 r_free = 0.3546 target = 0.121594 restraints weight = 12125.419| |-----------------------------------------------------------------------------| r_work (final): 0.3542 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7256 moved from start: 0.3751 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 33757 Z= 0.150 Angle : 0.617 8.030 45697 Z= 0.319 Chirality : 0.044 0.190 5059 Planarity : 0.004 0.070 5909 Dihedral : 5.027 56.708 4520 Min Nonbonded Distance : 2.373 Molprobity Statistics. All-atom Clashscore : 11.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.54 % Favored : 94.46 % Rotamer: Outliers : 3.55 % Allowed : 18.95 % Favored : 77.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.43 (0.14), residues: 4004 helix: 0.59 (0.13), residues: 1476 sheet: -0.40 (0.18), residues: 912 loop : -0.92 (0.16), residues: 1616 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG F 255 TYR 0.023 0.002 TYR B 484 PHE 0.023 0.001 PHE D 301 TRP 0.021 0.001 TRP H 441 HIS 0.007 0.001 HIS H 405 Details of bonding type rmsd covalent geometry : bond 0.00329 (33757) covalent geometry : angle 0.61672 (45697) hydrogen bonds : bond 0.03569 ( 1389) hydrogen bonds : angle 5.86431 ( 3813) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1297 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 127 poor density : 1170 time to evaluate : 0.811 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ILE cc_start: 0.8645 (mm) cc_final: 0.8210 (tp) REVERT: A 79 ARG cc_start: 0.7503 (ptt90) cc_final: 0.7189 (ptm-80) REVERT: A 101 SER cc_start: 0.7641 (m) cc_final: 0.7295 (t) REVERT: A 113 CYS cc_start: 0.7416 (t) cc_final: 0.7147 (t) REVERT: A 179 MET cc_start: 0.7670 (ptp) cc_final: 0.7321 (ptp) REVERT: A 180 PHE cc_start: 0.7787 (m-80) cc_final: 0.7583 (m-10) REVERT: A 184 LYS cc_start: 0.8778 (mmmt) cc_final: 0.8159 (mmmt) REVERT: A 199 ARG cc_start: 0.7948 (mtp180) cc_final: 0.7352 (mtp180) REVERT: A 261 VAL cc_start: 0.8208 (OUTLIER) cc_final: 0.7863 (p) REVERT: A 316 GLU cc_start: 0.7042 (mt-10) cc_final: 0.6573 (mt-10) REVERT: A 326 ASN cc_start: 0.7927 (m-40) cc_final: 0.7444 (m-40) REVERT: A 344 GLU cc_start: 0.7733 (tt0) cc_final: 0.7456 (tt0) REVERT: A 351 ASN cc_start: 0.8706 (t0) cc_final: 0.8312 (t0) REVERT: A 363 TRP cc_start: 0.7616 (t60) cc_final: 0.7135 (t60) REVERT: A 367 ILE cc_start: 0.8713 (tt) cc_final: 0.8438 (pt) REVERT: A 375 GLU cc_start: 0.8424 (mm-30) cc_final: 0.8173 (mt-10) REVERT: A 383 ASN cc_start: 0.7126 (m110) cc_final: 0.6716 (m110) REVERT: A 406 ARG cc_start: 0.8279 (mpp-170) cc_final: 0.7884 (mpp-170) REVERT: A 409 GLU cc_start: 0.8266 (mt-10) cc_final: 0.7991 (mt-10) REVERT: A 453 ARG cc_start: 0.8135 (ttt180) cc_final: 0.7888 (ttt180) REVERT: A 467 GLN cc_start: 0.8157 (mt0) cc_final: 0.7644 (mp10) REVERT: A 510 ILE cc_start: 0.8586 (mm) cc_final: 0.8155 (mm) REVERT: A 519 GLN cc_start: 0.7819 (mt0) cc_final: 0.7480 (mt0) REVERT: A 544 LYS cc_start: 0.8419 (tmmt) cc_final: 0.8154 (tmmt) REVERT: A 550 ASN cc_start: 0.8316 (t0) cc_final: 0.8050 (t0) REVERT: A 584 ASP cc_start: 0.7243 (m-30) cc_final: 0.6669 (m-30) REVERT: A 607 LYS cc_start: 0.8084 (tptt) cc_final: 0.7692 (tptt) REVERT: A 608 ASN cc_start: 0.8826 (t0) cc_final: 0.8069 (t0) REVERT: B 61 ARG cc_start: 0.8219 (mtt90) cc_final: 0.7752 (mtm110) REVERT: B 72 GLN cc_start: 0.6706 (mp10) cc_final: 0.5425 (mp10) REVERT: B 79 ARG cc_start: 0.7324 (ptt90) cc_final: 0.6914 (ttp-110) REVERT: B 128 SER cc_start: 0.7406 (t) cc_final: 0.7045 (p) REVERT: B 158 TRP cc_start: 0.8341 (t-100) cc_final: 0.8033 (t-100) REVERT: B 170 GLN cc_start: 0.8169 (OUTLIER) cc_final: 0.7668 (pp30) REVERT: B 173 VAL cc_start: 0.8497 (p) cc_final: 0.8272 (m) REVERT: B 184 LYS cc_start: 0.8753 (mmmt) cc_final: 0.8484 (mmmt) REVERT: B 223 GLU cc_start: 0.7110 (tm-30) cc_final: 0.6715 (tm-30) REVERT: B 240 ARG cc_start: 0.7974 (ttm110) cc_final: 0.7209 (ttp-110) REVERT: B 255 ARG cc_start: 0.7674 (ttp80) cc_final: 0.7176 (ttp80) REVERT: B 305 VAL cc_start: 0.8544 (t) cc_final: 0.8218 (m) REVERT: B 326 ASN cc_start: 0.7820 (m-40) cc_final: 0.7378 (m-40) REVERT: B 329 ARG cc_start: 0.8190 (ptt180) cc_final: 0.6602 (ptm-80) REVERT: B 338 GLN cc_start: 0.7743 (tm-30) cc_final: 0.7527 (tm-30) REVERT: B 341 ARG cc_start: 0.8058 (ptp-110) cc_final: 0.7781 (mtm-85) REVERT: B 344 GLU cc_start: 0.7585 (tt0) cc_final: 0.7243 (tt0) REVERT: B 381 LEU cc_start: 0.8851 (tp) cc_final: 0.8638 (tp) REVERT: B 383 ASN cc_start: 0.7916 (t0) cc_final: 0.7368 (t0) REVERT: B 432 LEU cc_start: 0.8468 (tp) cc_final: 0.7899 (mt) REVERT: B 453 ARG cc_start: 0.8146 (ttt180) cc_final: 0.7760 (ttt90) REVERT: B 464 LEU cc_start: 0.8500 (mt) cc_final: 0.8242 (mt) REVERT: B 467 GLN cc_start: 0.8356 (mt0) cc_final: 0.7511 (pm20) REVERT: B 474 TRP cc_start: 0.8574 (m100) cc_final: 0.7424 (m100) REVERT: B 479 GLU cc_start: 0.7081 (tt0) cc_final: 0.6612 (tt0) REVERT: B 502 GLN cc_start: 0.8124 (tp40) cc_final: 0.7838 (tp40) REVERT: B 537 TYR cc_start: 0.8587 (t80) cc_final: 0.8323 (t80) REVERT: B 541 VAL cc_start: 0.8864 (t) cc_final: 0.8445 (t) REVERT: B 544 LYS cc_start: 0.8640 (tmmt) cc_final: 0.8438 (tmmt) REVERT: B 549 ASN cc_start: 0.7301 (m-40) cc_final: 0.6811 (m-40) REVERT: B 608 ASN cc_start: 0.8833 (t0) cc_final: 0.8399 (t0) REVERT: C 61 ARG cc_start: 0.8078 (mtm-85) cc_final: 0.7758 (mtm-85) REVERT: C 69 ILE cc_start: 0.8485 (mm) cc_final: 0.8249 (tp) REVERT: C 101 SER cc_start: 0.7702 (m) cc_final: 0.7108 (t) REVERT: C 125 PHE cc_start: 0.7785 (t80) cc_final: 0.7560 (t80) REVERT: C 152 GLU cc_start: 0.7649 (mm-30) cc_final: 0.6705 (mp0) REVERT: C 166 GLU cc_start: 0.8087 (mt-10) cc_final: 0.7354 (mt-10) REVERT: C 170 GLN cc_start: 0.7878 (tp40) cc_final: 0.7436 (tp40) REVERT: C 179 MET cc_start: 0.7632 (ptp) cc_final: 0.7267 (ptp) REVERT: C 184 LYS cc_start: 0.8906 (mmmt) cc_final: 0.8326 (mmmt) REVERT: C 188 ASP cc_start: 0.7540 (p0) cc_final: 0.7215 (p0) REVERT: C 199 ARG cc_start: 0.7815 (mtp180) cc_final: 0.7118 (mtp85) REVERT: C 255 ARG cc_start: 0.7950 (ttp80) cc_final: 0.7322 (ttp80) REVERT: C 273 ASN cc_start: 0.8276 (t0) cc_final: 0.8046 (t0) REVERT: C 276 THR cc_start: 0.8479 (m) cc_final: 0.8195 (t) REVERT: C 304 ILE cc_start: 0.7331 (mt) cc_final: 0.7093 (mt) REVERT: C 310 ASP cc_start: 0.6803 (p0) cc_final: 0.6381 (p0) REVERT: C 326 ASN cc_start: 0.7905 (m-40) cc_final: 0.7459 (m-40) REVERT: C 328 LYS cc_start: 0.8135 (mttt) cc_final: 0.7734 (mttt) REVERT: C 329 ARG cc_start: 0.7960 (ptt180) cc_final: 0.5978 (ptm-80) REVERT: C 338 GLN cc_start: 0.7953 (tm-30) cc_final: 0.7670 (tm-30) REVERT: C 351 ASN cc_start: 0.8609 (t0) cc_final: 0.8239 (t0) REVERT: C 363 TRP cc_start: 0.7554 (t60) cc_final: 0.7122 (t60) REVERT: C 374 ARG cc_start: 0.8416 (ttp80) cc_final: 0.8120 (ttt180) REVERT: C 375 GLU cc_start: 0.8406 (mm-30) cc_final: 0.8070 (mt-10) REVERT: C 383 ASN cc_start: 0.7176 (m110) cc_final: 0.6863 (m110) REVERT: C 406 ARG cc_start: 0.8234 (mpp-170) cc_final: 0.7710 (mtm-85) REVERT: C 409 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7875 (mt-10) REVERT: C 427 GLU cc_start: 0.8266 (tp30) cc_final: 0.7627 (tp30) REVERT: C 435 GLN cc_start: 0.7569 (mm-40) cc_final: 0.7312 (mp10) REVERT: C 449 VAL cc_start: 0.8741 (p) cc_final: 0.8536 (t) REVERT: C 453 ARG cc_start: 0.8191 (ttt180) cc_final: 0.7905 (ttt-90) REVERT: C 461 GLU cc_start: 0.7480 (mt-10) cc_final: 0.7215 (mt-10) REVERT: C 474 TRP cc_start: 0.8436 (m100) cc_final: 0.7456 (m100) REVERT: C 495 ARG cc_start: 0.7744 (tmt170) cc_final: 0.7406 (tmt-80) REVERT: C 502 GLN cc_start: 0.8312 (tp-100) cc_final: 0.7932 (tp-100) REVERT: C 510 ILE cc_start: 0.8537 (mm) cc_final: 0.8135 (mm) REVERT: C 514 ILE cc_start: 0.8006 (mm) cc_final: 0.7710 (mm) REVERT: C 519 GLN cc_start: 0.7892 (mt0) cc_final: 0.7674 (mt0) REVERT: C 541 VAL cc_start: 0.8859 (t) cc_final: 0.8102 (p) REVERT: C 544 LYS cc_start: 0.8536 (tmmt) cc_final: 0.8279 (tmmt) REVERT: C 554 THR cc_start: 0.7993 (m) cc_final: 0.7592 (t) REVERT: C 584 ASP cc_start: 0.7133 (m-30) cc_final: 0.6405 (m-30) REVERT: C 607 LYS cc_start: 0.7951 (tptt) cc_final: 0.7477 (tptt) REVERT: C 608 ASN cc_start: 0.8754 (t0) cc_final: 0.8017 (t0) REVERT: D 61 ARG cc_start: 0.8504 (mtm110) cc_final: 0.8202 (mtm110) REVERT: D 67 HIS cc_start: 0.7950 (OUTLIER) cc_final: 0.7731 (t70) REVERT: D 69 ILE cc_start: 0.8493 (mm) cc_final: 0.8205 (tp) REVERT: D 79 ARG cc_start: 0.7604 (ptt90) cc_final: 0.6984 (ptt90) REVERT: D 101 SER cc_start: 0.7398 (m) cc_final: 0.6738 (t) REVERT: D 125 PHE cc_start: 0.7888 (t80) cc_final: 0.7626 (t80) REVERT: D 177 ASP cc_start: 0.6750 (p0) cc_final: 0.6527 (p0) REVERT: D 219 LEU cc_start: 0.7906 (mt) cc_final: 0.7633 (mt) REVERT: D 223 GLU cc_start: 0.6929 (tm-30) cc_final: 0.6273 (tm-30) REVERT: D 234 GLU cc_start: 0.6879 (tm-30) cc_final: 0.6394 (tm-30) REVERT: D 240 ARG cc_start: 0.7952 (ttp-110) cc_final: 0.7601 (ttp80) REVERT: D 273 ASN cc_start: 0.8008 (t160) cc_final: 0.7778 (t0) REVERT: D 290 LEU cc_start: 0.8509 (tp) cc_final: 0.8210 (tt) REVERT: D 295 LEU cc_start: 0.7707 (mt) cc_final: 0.7486 (mm) REVERT: D 301 PHE cc_start: 0.7223 (m-80) cc_final: 0.6953 (m-10) REVERT: D 326 ASN cc_start: 0.7771 (m-40) cc_final: 0.7440 (m-40) REVERT: D 383 ASN cc_start: 0.7794 (m110) cc_final: 0.7226 (m110) REVERT: D 400 ARG cc_start: 0.7629 (ptp-170) cc_final: 0.7215 (ttp80) REVERT: D 406 ARG cc_start: 0.8269 (mpp-170) cc_final: 0.7784 (mpp-170) REVERT: D 409 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7620 (mt-10) REVERT: D 425 ILE cc_start: 0.7269 (tp) cc_final: 0.6921 (tp) REVERT: D 431 ASP cc_start: 0.8498 (t0) cc_final: 0.7916 (t0) REVERT: D 449 VAL cc_start: 0.8534 (p) cc_final: 0.8264 (t) REVERT: D 455 MET cc_start: 0.8215 (ttm) cc_final: 0.7874 (mtt) REVERT: D 464 LEU cc_start: 0.8376 (mt) cc_final: 0.8146 (mp) REVERT: D 467 GLN cc_start: 0.8398 (mt0) cc_final: 0.7760 (mp10) REVERT: D 484 TYR cc_start: 0.8255 (m-80) cc_final: 0.7800 (m-10) REVERT: D 509 ASP cc_start: 0.7778 (m-30) cc_final: 0.7513 (m-30) REVERT: D 549 ASN cc_start: 0.7250 (m-40) cc_final: 0.6922 (m-40) REVERT: D 608 ASN cc_start: 0.8825 (t0) cc_final: 0.8412 (t0) REVERT: E 61 ARG cc_start: 0.8271 (mtm-85) cc_final: 0.7765 (mtm110) REVERT: E 62 GLN cc_start: 0.8669 (pp30) cc_final: 0.8371 (pp30) REVERT: E 69 ILE cc_start: 0.8578 (mm) cc_final: 0.8300 (tp) REVERT: E 79 ARG cc_start: 0.7342 (ptt90) cc_final: 0.7096 (ptm-80) REVERT: E 101 SER cc_start: 0.7661 (m) cc_final: 0.7304 (t) REVERT: E 113 CYS cc_start: 0.7783 (t) cc_final: 0.7539 (t) REVERT: E 125 PHE cc_start: 0.7885 (t80) cc_final: 0.7632 (t80) REVERT: E 170 GLN cc_start: 0.8039 (tm-30) cc_final: 0.7670 (pp30) REVERT: E 179 MET cc_start: 0.7663 (ptp) cc_final: 0.7242 (ptp) REVERT: E 184 LYS cc_start: 0.8959 (mmmt) cc_final: 0.8689 (mmmt) REVERT: E 199 ARG cc_start: 0.7805 (mtp180) cc_final: 0.7236 (mtp180) REVERT: E 240 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.7367 (ptt180) REVERT: E 311 ASP cc_start: 0.6605 (t0) cc_final: 0.5897 (t0) REVERT: E 314 SER cc_start: 0.8573 (m) cc_final: 0.8291 (p) REVERT: E 316 GLU cc_start: 0.7260 (mm-30) cc_final: 0.6954 (mm-30) REVERT: E 326 ASN cc_start: 0.7861 (m-40) cc_final: 0.7417 (m-40) REVERT: E 328 LYS cc_start: 0.8058 (mttt) cc_final: 0.7601 (mttt) REVERT: E 338 GLN cc_start: 0.7819 (tp40) cc_final: 0.7531 (tp-100) REVERT: E 351 ASN cc_start: 0.8530 (t0) cc_final: 0.8116 (t0) REVERT: E 363 TRP cc_start: 0.7594 (t60) cc_final: 0.7212 (t60) REVERT: E 394 ARG cc_start: 0.7836 (mtm-85) cc_final: 0.7574 (mtm180) REVERT: E 406 ARG cc_start: 0.8237 (mpp-170) cc_final: 0.7807 (mtm-85) REVERT: E 409 GLU cc_start: 0.8344 (mt-10) cc_final: 0.8132 (mt-10) REVERT: E 427 GLU cc_start: 0.8156 (tp30) cc_final: 0.7842 (tp30) REVERT: E 432 LEU cc_start: 0.8528 (tp) cc_final: 0.8210 (mt) REVERT: E 453 ARG cc_start: 0.7949 (ttt180) cc_final: 0.7553 (ttt90) REVERT: E 467 GLN cc_start: 0.8230 (mt0) cc_final: 0.7986 (pt0) REVERT: E 470 LYS cc_start: 0.8268 (mttt) cc_final: 0.7994 (mttt) REVERT: E 474 TRP cc_start: 0.8333 (m100) cc_final: 0.7605 (m100) REVERT: E 486 MET cc_start: 0.7986 (mtp) cc_final: 0.7699 (mtp) REVERT: E 495 ARG cc_start: 0.7477 (tmt-80) cc_final: 0.7178 (tmt-80) REVERT: E 496 THR cc_start: 0.8002 (m) cc_final: 0.7765 (p) REVERT: E 508 TYR cc_start: 0.7637 (m-10) cc_final: 0.7053 (m-80) REVERT: E 510 ILE cc_start: 0.8485 (mm) cc_final: 0.8002 (mm) REVERT: E 544 LYS cc_start: 0.8512 (tmmt) cc_final: 0.8227 (tmmt) REVERT: E 584 ASP cc_start: 0.7249 (m-30) cc_final: 0.6737 (m-30) REVERT: E 607 LYS cc_start: 0.7829 (tptt) cc_final: 0.7397 (tptt) REVERT: E 608 ASN cc_start: 0.8708 (t0) cc_final: 0.7930 (t0) REVERT: F 69 ILE cc_start: 0.8463 (mm) cc_final: 0.8134 (tp) REVERT: F 79 ARG cc_start: 0.7539 (ptt90) cc_final: 0.6826 (ttp-110) REVERT: F 184 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8510 (mmmt) REVERT: F 188 ASP cc_start: 0.7027 (p0) cc_final: 0.6717 (p0) REVERT: F 199 ARG cc_start: 0.7798 (mtp180) cc_final: 0.7246 (mtp180) REVERT: F 223 GLU cc_start: 0.7030 (tp30) cc_final: 0.6739 (tm-30) REVERT: F 240 ARG cc_start: 0.7884 (OUTLIER) cc_final: 0.7575 (ttp80) REVERT: F 255 ARG cc_start: 0.7816 (ttp80) cc_final: 0.7375 (ttp80) REVERT: F 265 ARG cc_start: 0.7150 (mtt180) cc_final: 0.6838 (mtt90) REVERT: F 266 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6474 (mm-30) REVERT: F 326 ASN cc_start: 0.7855 (m-40) cc_final: 0.7357 (m-40) REVERT: F 328 LYS cc_start: 0.8333 (mttt) cc_final: 0.7845 (mttt) REVERT: F 338 GLN cc_start: 0.7800 (tp40) cc_final: 0.7164 (tp40) REVERT: F 344 GLU cc_start: 0.7670 (tt0) cc_final: 0.7176 (tp30) REVERT: F 347 ASN cc_start: 0.7712 (m-40) cc_final: 0.7311 (m-40) REVERT: F 350 PHE cc_start: 0.8182 (m-80) cc_final: 0.7565 (m-80) REVERT: F 363 TRP cc_start: 0.7457 (t60) cc_final: 0.7179 (t60) REVERT: F 374 ARG cc_start: 0.8101 (ttt180) cc_final: 0.7696 (ttt-90) REVERT: F 383 ASN cc_start: 0.7568 (m110) cc_final: 0.6992 (m110) REVERT: F 425 ILE cc_start: 0.7148 (tp) cc_final: 0.6794 (tp) REVERT: F 435 GLN cc_start: 0.7160 (mp10) cc_final: 0.6712 (mp10) REVERT: F 453 ARG cc_start: 0.8248 (ttt180) cc_final: 0.7792 (ttt90) REVERT: F 474 TRP cc_start: 0.8387 (m100) cc_final: 0.7320 (m100) REVERT: F 492 GLN cc_start: 0.7835 (OUTLIER) cc_final: 0.7404 (tt0) REVERT: F 499 ASP cc_start: 0.7291 (p0) cc_final: 0.6906 (p0) REVERT: F 502 GLN cc_start: 0.8181 (tp40) cc_final: 0.7872 (tp40) REVERT: F 537 TYR cc_start: 0.8498 (t80) cc_final: 0.8254 (t80) REVERT: F 541 VAL cc_start: 0.8846 (t) cc_final: 0.8519 (p) REVERT: F 544 LYS cc_start: 0.8500 (tmmt) cc_final: 0.8279 (tmmt) REVERT: F 549 ASN cc_start: 0.7222 (m-40) cc_final: 0.6857 (m-40) REVERT: F 601 ARG cc_start: 0.7459 (mpt-90) cc_final: 0.7226 (mpt-90) REVERT: F 604 GLN cc_start: 0.7213 (tm-30) cc_final: 0.6928 (tm-30) REVERT: F 607 LYS cc_start: 0.7947 (tptt) cc_final: 0.7429 (tptt) REVERT: F 608 ASN cc_start: 0.8693 (t0) cc_final: 0.7952 (t0) REVERT: G 101 SER cc_start: 0.7471 (m) cc_final: 0.6976 (t) REVERT: G 179 MET cc_start: 0.7644 (ptp) cc_final: 0.7437 (ptp) REVERT: G 188 ASP cc_start: 0.7372 (p0) cc_final: 0.7015 (p0) REVERT: G 285 ARG cc_start: 0.7531 (mtp180) cc_final: 0.7208 (ttp-170) REVERT: G 326 ASN cc_start: 0.8027 (m-40) cc_final: 0.7567 (m-40) REVERT: G 328 LYS cc_start: 0.8122 (mttt) cc_final: 0.7712 (mttt) REVERT: G 329 ARG cc_start: 0.7990 (ptt180) cc_final: 0.5977 (tmm160) REVERT: G 351 ASN cc_start: 0.8586 (t0) cc_final: 0.8245 (t0) REVERT: G 363 TRP cc_start: 0.7656 (t60) cc_final: 0.7139 (t60) REVERT: G 374 ARG cc_start: 0.8569 (ttp80) cc_final: 0.8334 (ttt-90) REVERT: G 381 LEU cc_start: 0.8795 (tp) cc_final: 0.8480 (tp) REVERT: G 383 ASN cc_start: 0.7106 (m110) cc_final: 0.6611 (m110) REVERT: G 406 ARG cc_start: 0.8383 (mpp-170) cc_final: 0.7934 (mpp-170) REVERT: G 409 GLU cc_start: 0.8413 (mt-10) cc_final: 0.8130 (mt-10) REVERT: G 427 GLU cc_start: 0.8250 (tp30) cc_final: 0.7955 (tp30) REVERT: G 453 ARG cc_start: 0.8151 (ttt180) cc_final: 0.7828 (ttt90) REVERT: G 458 GLN cc_start: 0.8192 (mt0) cc_final: 0.7710 (mt0) REVERT: G 461 GLU cc_start: 0.7478 (mt-10) cc_final: 0.7093 (mt-10) REVERT: G 467 GLN cc_start: 0.8181 (mt0) cc_final: 0.7793 (mt0) REVERT: G 474 TRP cc_start: 0.8412 (m100) cc_final: 0.7761 (m100) REVERT: G 510 ILE cc_start: 0.8429 (mm) cc_final: 0.8093 (mm) REVERT: G 514 ILE cc_start: 0.8286 (mm) cc_final: 0.8026 (mm) REVERT: G 541 VAL cc_start: 0.8956 (t) cc_final: 0.8300 (p) REVERT: G 544 LYS cc_start: 0.8561 (tmmt) cc_final: 0.8316 (tmmt) REVERT: G 554 THR cc_start: 0.7975 (m) cc_final: 0.7638 (t) REVERT: G 584 ASP cc_start: 0.7294 (m-30) cc_final: 0.6304 (m-30) REVERT: G 601 ARG cc_start: 0.7409 (mpt-90) cc_final: 0.7006 (mpt-90) REVERT: G 607 LYS cc_start: 0.7889 (tptt) cc_final: 0.7549 (tptt) REVERT: G 608 ASN cc_start: 0.8752 (t0) cc_final: 0.8037 (t0) REVERT: H 69 ILE cc_start: 0.8472 (mm) cc_final: 0.8045 (tp) REVERT: H 79 ARG cc_start: 0.7427 (ptt90) cc_final: 0.7144 (ptm-80) REVERT: H 128 SER cc_start: 0.7731 (t) cc_final: 0.7371 (p) REVERT: H 152 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7658 (mm-30) REVERT: H 158 TRP cc_start: 0.8504 (t-100) cc_final: 0.7977 (t-100) REVERT: H 166 GLU cc_start: 0.7449 (mt-10) cc_final: 0.7031 (mp0) REVERT: H 184 LYS cc_start: 0.8777 (mmmt) cc_final: 0.8416 (mmmt) REVERT: H 199 ARG cc_start: 0.7824 (mtp180) cc_final: 0.7455 (mtp180) REVERT: H 223 GLU cc_start: 0.7017 (tm-30) cc_final: 0.6266 (tm-30) REVERT: H 305 VAL cc_start: 0.8486 (t) cc_final: 0.8109 (m) REVERT: H 316 GLU cc_start: 0.7107 (mt-10) cc_final: 0.6674 (mt-10) REVERT: H 326 ASN cc_start: 0.7812 (m-40) cc_final: 0.7334 (m-40) REVERT: H 328 LYS cc_start: 0.8266 (mttt) cc_final: 0.7939 (mttt) REVERT: H 338 GLN cc_start: 0.7801 (tm-30) cc_final: 0.7484 (tp-100) REVERT: H 339 GLN cc_start: 0.7919 (mm-40) cc_final: 0.7611 (mm-40) REVERT: H 350 PHE cc_start: 0.8246 (m-80) cc_final: 0.7977 (m-80) REVERT: H 380 GLU cc_start: 0.7915 (tt0) cc_final: 0.7673 (tt0) REVERT: H 383 ASN cc_start: 0.7721 (m110) cc_final: 0.7467 (m110) REVERT: H 405 HIS cc_start: 0.7098 (t70) cc_final: 0.6840 (t-90) REVERT: H 406 ARG cc_start: 0.8352 (mpp-170) cc_final: 0.7953 (mpp-170) REVERT: H 425 ILE cc_start: 0.7189 (tp) cc_final: 0.6839 (tp) REVERT: H 431 ASP cc_start: 0.8502 (t0) cc_final: 0.7028 (t0) REVERT: H 435 GLN cc_start: 0.7554 (OUTLIER) cc_final: 0.6292 (mp10) REVERT: H 453 ARG cc_start: 0.8283 (ttt180) cc_final: 0.7943 (ttt90) REVERT: H 455 MET cc_start: 0.8359 (ttm) cc_final: 0.8059 (mtt) REVERT: H 479 GLU cc_start: 0.7021 (tt0) cc_final: 0.6519 (tt0) REVERT: H 502 GLN cc_start: 0.8148 (tp40) cc_final: 0.7904 (tp40) REVERT: H 544 LYS cc_start: 0.8586 (tmmt) cc_final: 0.8368 (tmmt) REVERT: H 549 ASN cc_start: 0.7319 (m-40) cc_final: 0.6912 (m-40) REVERT: H 608 ASN cc_start: 0.8914 (t0) cc_final: 0.8598 (t0) outliers start: 127 outliers final: 97 residues processed: 1232 average time/residue: 0.2360 time to fit residues: 445.3066 Evaluate side-chains 1234 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 1130 time to evaluate : 1.121 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 240 ARG Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 376 GLU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 469 ASP Chi-restraints excluded: chain A residue 470 LYS Chi-restraints excluded: chain A residue 521 MET Chi-restraints excluded: chain A residue 602 TYR Chi-restraints excluded: chain A residue 624 ASN Chi-restraints excluded: chain B residue 67 HIS Chi-restraints excluded: chain B residue 170 GLN Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 266 GLU Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 384 VAL Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 411 THR Chi-restraints excluded: chain C residue 425 ILE Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 557 ILE Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain D residue 67 HIS Chi-restraints excluded: chain D residue 238 ILE Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 364 HIS Chi-restraints excluded: chain D residue 366 SER Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 384 VAL Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 457 THR Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 266 GLU Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 376 GLU Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 67 HIS Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 310 ASP Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 366 SER Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 441 TRP Chi-restraints excluded: chain F residue 457 THR Chi-restraints excluded: chain F residue 467 GLN Chi-restraints excluded: chain F residue 486 MET Chi-restraints excluded: chain F residue 492 GLN Chi-restraints excluded: chain F residue 518 LEU Chi-restraints excluded: chain F residue 538 ILE Chi-restraints excluded: chain F residue 602 TYR Chi-restraints excluded: chain F residue 605 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 295 LEU Chi-restraints excluded: chain G residue 314 SER Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 384 VAL Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 557 ILE Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 67 HIS Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain H residue 470 LYS Chi-restraints excluded: chain H residue 519 GLN Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 234 optimal weight: 0.9980 chunk 329 optimal weight: 0.2980 chunk 295 optimal weight: 0.7980 chunk 194 optimal weight: 0.8980 chunk 373 optimal weight: 0.9990 chunk 261 optimal weight: 0.4980 chunk 304 optimal weight: 0.0270 chunk 37 optimal weight: 0.9980 chunk 383 optimal weight: 3.9990 chunk 311 optimal weight: 7.9990 chunk 362 optimal weight: 6.9990 overall best weight: 0.5038 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 HIS A 399 ASN ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 624 ASN ** B 383 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 HIS C 399 ASN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 399 ASN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 372 GLN F 458 GLN F 492 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 67 HIS G 338 GLN G 399 ASN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 273 ASN H 399 ASN H 458 GLN H 467 GLN H 519 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3814 r_free = 0.3814 target = 0.139649 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3404 r_free = 0.3404 target = 0.112277 restraints weight = 59381.529| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.116506 restraints weight = 30810.906| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3512 r_free = 0.3512 target = 0.119430 restraints weight = 19837.120| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 41)----------------| | r_work = 0.3541 r_free = 0.3541 target = 0.121341 restraints weight = 14726.642| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 22)----------------| | r_work = 0.3551 r_free = 0.3551 target = 0.122054 restraints weight = 12076.505| |-----------------------------------------------------------------------------| r_work (final): 0.3548 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7246 moved from start: 0.3866 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 33757 Z= 0.134 Angle : 0.613 7.535 45697 Z= 0.316 Chirality : 0.044 0.229 5059 Planarity : 0.004 0.053 5909 Dihedral : 4.983 57.484 4520 Min Nonbonded Distance : 2.365 Molprobity Statistics. All-atom Clashscore : 11.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.27 % Favored : 94.73 % Rotamer: Outliers : 3.35 % Allowed : 19.31 % Favored : 77.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.36 (0.14), residues: 4004 helix: 0.66 (0.13), residues: 1483 sheet: -0.37 (0.18), residues: 947 loop : -0.90 (0.16), residues: 1574 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.000 ARG A 61 TYR 0.047 0.002 TYR C 484 PHE 0.032 0.001 PHE D 301 TRP 0.021 0.001 TRP C 158 HIS 0.006 0.001 HIS H 405 Details of bonding type rmsd covalent geometry : bond 0.00300 (33757) covalent geometry : angle 0.61301 (45697) hydrogen bonds : bond 0.03384 ( 1389) hydrogen bonds : angle 5.75858 ( 3813) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1289 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 1169 time to evaluate : 1.216 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ILE cc_start: 0.8618 (mm) cc_final: 0.8195 (tp) REVERT: A 79 ARG cc_start: 0.7424 (ptt90) cc_final: 0.6739 (ttp-110) REVERT: A 101 SER cc_start: 0.7672 (m) cc_final: 0.7424 (t) REVERT: A 113 CYS cc_start: 0.7429 (t) cc_final: 0.7119 (t) REVERT: A 152 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7797 (mm-30) REVERT: A 179 MET cc_start: 0.7667 (ptp) cc_final: 0.7317 (ptp) REVERT: A 184 LYS cc_start: 0.8781 (mmmt) cc_final: 0.8156 (mmmt) REVERT: A 199 ARG cc_start: 0.7946 (mtp180) cc_final: 0.7311 (mtp180) REVERT: A 261 VAL cc_start: 0.8262 (OUTLIER) cc_final: 0.7910 (p) REVERT: A 300 GLN cc_start: 0.7983 (pp30) cc_final: 0.7775 (pp30) REVERT: A 316 GLU cc_start: 0.7048 (mt-10) cc_final: 0.6588 (mt-10) REVERT: A 326 ASN cc_start: 0.7955 (m-40) cc_final: 0.7470 (m-40) REVERT: A 344 GLU cc_start: 0.7729 (tt0) cc_final: 0.7451 (tt0) REVERT: A 351 ASN cc_start: 0.8667 (t0) cc_final: 0.8270 (t0) REVERT: A 363 TRP cc_start: 0.7613 (t60) cc_final: 0.7119 (t60) REVERT: A 367 ILE cc_start: 0.8693 (tt) cc_final: 0.8407 (pt) REVERT: A 383 ASN cc_start: 0.6981 (m110) cc_final: 0.6577 (m110) REVERT: A 406 ARG cc_start: 0.8246 (mpp-170) cc_final: 0.7752 (mpp-170) REVERT: A 409 GLU cc_start: 0.8275 (mt-10) cc_final: 0.7916 (mt-10) REVERT: A 432 LEU cc_start: 0.8461 (mt) cc_final: 0.8112 (tp) REVERT: A 451 LEU cc_start: 0.8723 (tp) cc_final: 0.8509 (tt) REVERT: A 453 ARG cc_start: 0.8126 (ttt180) cc_final: 0.7871 (ttt180) REVERT: A 458 GLN cc_start: 0.8241 (mt0) cc_final: 0.7984 (mt0) REVERT: A 467 GLN cc_start: 0.8182 (mt0) cc_final: 0.7724 (mt0) REVERT: A 492 GLN cc_start: 0.7787 (mt0) cc_final: 0.7253 (mt0) REVERT: A 495 ARG cc_start: 0.7616 (ttt180) cc_final: 0.7369 (tmt170) REVERT: A 502 GLN cc_start: 0.8216 (tp40) cc_final: 0.7704 (tp40) REVERT: A 510 ILE cc_start: 0.8565 (mm) cc_final: 0.8104 (mm) REVERT: A 519 GLN cc_start: 0.7802 (mt0) cc_final: 0.7446 (mt0) REVERT: A 544 LYS cc_start: 0.8403 (tmmt) cc_final: 0.8123 (tmmt) REVERT: A 550 ASN cc_start: 0.8303 (t0) cc_final: 0.8061 (t0) REVERT: A 584 ASP cc_start: 0.7240 (m-30) cc_final: 0.6644 (m-30) REVERT: A 607 LYS cc_start: 0.8050 (tptt) cc_final: 0.7670 (tptt) REVERT: A 608 ASN cc_start: 0.8825 (t0) cc_final: 0.8056 (t0) REVERT: B 61 ARG cc_start: 0.8208 (mtt90) cc_final: 0.7868 (mtm110) REVERT: B 69 ILE cc_start: 0.8341 (mm) cc_final: 0.7973 (tp) REVERT: B 128 SER cc_start: 0.7391 (t) cc_final: 0.6992 (p) REVERT: B 152 GLU cc_start: 0.7910 (tp30) cc_final: 0.7209 (mp0) REVERT: B 158 TRP cc_start: 0.8333 (t-100) cc_final: 0.8049 (t-100) REVERT: B 166 GLU cc_start: 0.7443 (mt-10) cc_final: 0.6915 (mt-10) REVERT: B 170 GLN cc_start: 0.7893 (OUTLIER) cc_final: 0.7352 (pp30) REVERT: B 184 LYS cc_start: 0.8755 (mmmt) cc_final: 0.8491 (mmmt) REVERT: B 219 LEU cc_start: 0.7976 (mt) cc_final: 0.7585 (mt) REVERT: B 223 GLU cc_start: 0.7054 (tm-30) cc_final: 0.6409 (tm-30) REVERT: B 255 ARG cc_start: 0.7685 (ttp80) cc_final: 0.7177 (ttp80) REVERT: B 305 VAL cc_start: 0.8517 (t) cc_final: 0.8196 (m) REVERT: B 326 ASN cc_start: 0.7818 (m-40) cc_final: 0.7422 (m-40) REVERT: B 329 ARG cc_start: 0.8191 (ptt180) cc_final: 0.6588 (ptm-80) REVERT: B 341 ARG cc_start: 0.8040 (ptp-110) cc_final: 0.7827 (mtm-85) REVERT: B 344 GLU cc_start: 0.7561 (tt0) cc_final: 0.7222 (tt0) REVERT: B 350 PHE cc_start: 0.8323 (m-10) cc_final: 0.8077 (m-10) REVERT: B 375 GLU cc_start: 0.8322 (mt-10) cc_final: 0.8122 (mt-10) REVERT: B 381 LEU cc_start: 0.8872 (tp) cc_final: 0.8662 (tp) REVERT: B 383 ASN cc_start: 0.7767 (t0) cc_final: 0.7364 (t0) REVERT: B 409 GLU cc_start: 0.7753 (mt-10) cc_final: 0.7222 (pt0) REVERT: B 425 ILE cc_start: 0.7313 (OUTLIER) cc_final: 0.6913 (tp) REVERT: B 453 ARG cc_start: 0.8153 (ttt180) cc_final: 0.7709 (ttt90) REVERT: B 474 TRP cc_start: 0.8554 (m100) cc_final: 0.7421 (m100) REVERT: B 502 GLN cc_start: 0.8087 (tp40) cc_final: 0.7733 (tp40) REVERT: B 537 TYR cc_start: 0.8582 (t80) cc_final: 0.8316 (t80) REVERT: B 549 ASN cc_start: 0.7303 (m-40) cc_final: 0.6732 (m-40) REVERT: B 608 ASN cc_start: 0.8818 (t0) cc_final: 0.8365 (t0) REVERT: C 69 ILE cc_start: 0.8271 (mm) cc_final: 0.8040 (tp) REVERT: C 101 SER cc_start: 0.7701 (m) cc_final: 0.7101 (t) REVERT: C 125 PHE cc_start: 0.7802 (t80) cc_final: 0.7564 (t80) REVERT: C 152 GLU cc_start: 0.7642 (mm-30) cc_final: 0.6681 (mp0) REVERT: C 158 TRP cc_start: 0.8408 (t-100) cc_final: 0.8197 (t-100) REVERT: C 166 GLU cc_start: 0.8162 (mt-10) cc_final: 0.7436 (mt-10) REVERT: C 179 MET cc_start: 0.7647 (ptp) cc_final: 0.7285 (ptp) REVERT: C 184 LYS cc_start: 0.8904 (mmmt) cc_final: 0.8313 (mmmt) REVERT: C 199 ARG cc_start: 0.7786 (mtp180) cc_final: 0.6934 (mtp-110) REVERT: C 255 ARG cc_start: 0.7977 (ttp80) cc_final: 0.7393 (ttp80) REVERT: C 273 ASN cc_start: 0.8245 (t0) cc_final: 0.8001 (t0) REVERT: C 276 THR cc_start: 0.8447 (m) cc_final: 0.8169 (t) REVERT: C 304 ILE cc_start: 0.7312 (mt) cc_final: 0.7079 (mt) REVERT: C 310 ASP cc_start: 0.6884 (p0) cc_final: 0.6439 (p0) REVERT: C 323 ARG cc_start: 0.8255 (tpp80) cc_final: 0.8020 (ttm110) REVERT: C 326 ASN cc_start: 0.7889 (m-40) cc_final: 0.7464 (m-40) REVERT: C 328 LYS cc_start: 0.8115 (mttt) cc_final: 0.7685 (mttt) REVERT: C 329 ARG cc_start: 0.7972 (ptt180) cc_final: 0.5983 (ptm-80) REVERT: C 351 ASN cc_start: 0.8584 (t0) cc_final: 0.8199 (t0) REVERT: C 363 TRP cc_start: 0.7535 (t60) cc_final: 0.7087 (t60) REVERT: C 374 ARG cc_start: 0.8391 (ttp80) cc_final: 0.8095 (ttt180) REVERT: C 375 GLU cc_start: 0.8407 (mm-30) cc_final: 0.8080 (mt-10) REVERT: C 383 ASN cc_start: 0.7140 (m110) cc_final: 0.6843 (m110) REVERT: C 406 ARG cc_start: 0.8195 (mpp-170) cc_final: 0.7679 (mtm-85) REVERT: C 409 GLU cc_start: 0.8231 (mt-10) cc_final: 0.7852 (mt-10) REVERT: C 427 GLU cc_start: 0.8300 (tp30) cc_final: 0.7831 (tp30) REVERT: C 431 ASP cc_start: 0.8420 (t0) cc_final: 0.8215 (t0) REVERT: C 461 GLU cc_start: 0.7516 (mt-10) cc_final: 0.7261 (mt-10) REVERT: C 465 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7674 (pm20) REVERT: C 474 TRP cc_start: 0.8415 (m100) cc_final: 0.7493 (m100) REVERT: C 495 ARG cc_start: 0.7766 (tmt170) cc_final: 0.7400 (tmt-80) REVERT: C 510 ILE cc_start: 0.8596 (mm) cc_final: 0.8163 (mm) REVERT: C 514 ILE cc_start: 0.8004 (mm) cc_final: 0.7716 (mm) REVERT: C 519 GLN cc_start: 0.7972 (mt0) cc_final: 0.7730 (mt0) REVERT: C 541 VAL cc_start: 0.8860 (t) cc_final: 0.8091 (p) REVERT: C 544 LYS cc_start: 0.8535 (tmmt) cc_final: 0.8290 (tmmt) REVERT: C 554 THR cc_start: 0.7980 (m) cc_final: 0.7566 (t) REVERT: C 584 ASP cc_start: 0.7115 (m-30) cc_final: 0.6350 (m-30) REVERT: C 607 LYS cc_start: 0.7925 (tptt) cc_final: 0.7452 (tptt) REVERT: C 608 ASN cc_start: 0.8751 (t0) cc_final: 0.7985 (t0) REVERT: D 61 ARG cc_start: 0.8560 (mtm110) cc_final: 0.8220 (mtm110) REVERT: D 67 HIS cc_start: 0.7914 (OUTLIER) cc_final: 0.7537 (t-170) REVERT: D 69 ILE cc_start: 0.8464 (mm) cc_final: 0.8156 (tp) REVERT: D 79 ARG cc_start: 0.7603 (ptt90) cc_final: 0.6934 (ptt90) REVERT: D 125 PHE cc_start: 0.7903 (t80) cc_final: 0.7648 (t80) REVERT: D 158 TRP cc_start: 0.8390 (t-100) cc_final: 0.7921 (t-100) REVERT: D 219 LEU cc_start: 0.7889 (mt) cc_final: 0.7589 (mt) REVERT: D 223 GLU cc_start: 0.6947 (tm-30) cc_final: 0.6292 (tm-30) REVERT: D 234 GLU cc_start: 0.6858 (tm-30) cc_final: 0.6437 (tm-30) REVERT: D 240 ARG cc_start: 0.7930 (ttp-110) cc_final: 0.7570 (ttp80) REVERT: D 290 LEU cc_start: 0.8503 (tp) cc_final: 0.8208 (tt) REVERT: D 295 LEU cc_start: 0.7681 (mt) cc_final: 0.7478 (mm) REVERT: D 326 ASN cc_start: 0.7793 (m-40) cc_final: 0.7445 (m-40) REVERT: D 341 ARG cc_start: 0.8023 (mtt90) cc_final: 0.7687 (mtm180) REVERT: D 347 ASN cc_start: 0.7698 (m-40) cc_final: 0.7359 (m-40) REVERT: D 383 ASN cc_start: 0.7661 (m110) cc_final: 0.7035 (m110) REVERT: D 400 ARG cc_start: 0.7601 (ptp-170) cc_final: 0.7218 (ttp80) REVERT: D 406 ARG cc_start: 0.8266 (mpp-170) cc_final: 0.7769 (mtm-85) REVERT: D 425 ILE cc_start: 0.7227 (tp) cc_final: 0.6873 (tp) REVERT: D 431 ASP cc_start: 0.8478 (t0) cc_final: 0.7844 (t0) REVERT: D 449 VAL cc_start: 0.8507 (p) cc_final: 0.8261 (t) REVERT: D 455 MET cc_start: 0.8189 (ttm) cc_final: 0.7835 (mtt) REVERT: D 467 GLN cc_start: 0.8348 (mt0) cc_final: 0.8122 (pt0) REVERT: D 484 TYR cc_start: 0.8266 (m-80) cc_final: 0.7808 (m-10) REVERT: D 509 ASP cc_start: 0.7776 (m-30) cc_final: 0.7534 (m-30) REVERT: D 537 TYR cc_start: 0.8430 (t80) cc_final: 0.8137 (t80) REVERT: D 549 ASN cc_start: 0.7264 (m-40) cc_final: 0.6915 (m-40) REVERT: D 608 ASN cc_start: 0.8821 (t0) cc_final: 0.8347 (t0) REVERT: E 61 ARG cc_start: 0.8282 (mtm-85) cc_final: 0.7859 (mtm110) REVERT: E 62 GLN cc_start: 0.8645 (pp30) cc_final: 0.8414 (pp30) REVERT: E 69 ILE cc_start: 0.8622 (mm) cc_final: 0.8292 (tp) REVERT: E 79 ARG cc_start: 0.7363 (ptt90) cc_final: 0.7093 (ptm-80) REVERT: E 101 SER cc_start: 0.7654 (m) cc_final: 0.7284 (t) REVERT: E 113 CYS cc_start: 0.7817 (t) cc_final: 0.7596 (t) REVERT: E 125 PHE cc_start: 0.7886 (t80) cc_final: 0.7673 (t80) REVERT: E 158 TRP cc_start: 0.8519 (t-100) cc_final: 0.8303 (t-100) REVERT: E 170 GLN cc_start: 0.8030 (tm-30) cc_final: 0.7681 (pp30) REVERT: E 179 MET cc_start: 0.7660 (ptp) cc_final: 0.7231 (ptp) REVERT: E 184 LYS cc_start: 0.8944 (mmmt) cc_final: 0.8688 (mmmt) REVERT: E 199 ARG cc_start: 0.7797 (mtp180) cc_final: 0.7240 (mtp180) REVERT: E 240 ARG cc_start: 0.7695 (OUTLIER) cc_final: 0.7301 (ptt180) REVERT: E 255 ARG cc_start: 0.7993 (ttp80) cc_final: 0.7733 (ttp80) REVERT: E 291 PRO cc_start: 0.8480 (Cg_exo) cc_final: 0.8181 (Cg_endo) REVERT: E 316 GLU cc_start: 0.7207 (mm-30) cc_final: 0.6897 (mm-30) REVERT: E 326 ASN cc_start: 0.7877 (m-40) cc_final: 0.7419 (m-40) REVERT: E 328 LYS cc_start: 0.8048 (mttt) cc_final: 0.7577 (mttt) REVERT: E 338 GLN cc_start: 0.7812 (tp40) cc_final: 0.7504 (tp-100) REVERT: E 351 ASN cc_start: 0.8490 (t0) cc_final: 0.8120 (t0) REVERT: E 363 TRP cc_start: 0.7563 (t60) cc_final: 0.7175 (t60) REVERT: E 394 ARG cc_start: 0.7785 (mtm-85) cc_final: 0.7533 (mtm180) REVERT: E 406 ARG cc_start: 0.8200 (mpp-170) cc_final: 0.7791 (mpp-170) REVERT: E 409 GLU cc_start: 0.8353 (mt-10) cc_final: 0.7995 (mt-10) REVERT: E 427 GLU cc_start: 0.8244 (tp30) cc_final: 0.7546 (tp30) REVERT: E 432 LEU cc_start: 0.8535 (tp) cc_final: 0.8187 (mt) REVERT: E 453 ARG cc_start: 0.7931 (ttt180) cc_final: 0.7603 (ttt90) REVERT: E 470 LYS cc_start: 0.8255 (mttt) cc_final: 0.7973 (mttt) REVERT: E 474 TRP cc_start: 0.8315 (m100) cc_final: 0.7611 (m100) REVERT: E 486 MET cc_start: 0.7967 (mtp) cc_final: 0.7702 (mtp) REVERT: E 496 THR cc_start: 0.7988 (m) cc_final: 0.7784 (p) REVERT: E 508 TYR cc_start: 0.7678 (m-10) cc_final: 0.7278 (m-10) REVERT: E 509 ASP cc_start: 0.8006 (m-30) cc_final: 0.7526 (m-30) REVERT: E 510 ILE cc_start: 0.8485 (mm) cc_final: 0.7934 (mm) REVERT: E 544 LYS cc_start: 0.8511 (tmmt) cc_final: 0.8201 (tmmt) REVERT: E 584 ASP cc_start: 0.7233 (m-30) cc_final: 0.6680 (m-30) REVERT: E 607 LYS cc_start: 0.7792 (tptt) cc_final: 0.7364 (tptt) REVERT: E 608 ASN cc_start: 0.8706 (t0) cc_final: 0.7970 (t0) REVERT: F 72 GLN cc_start: 0.6852 (mp10) cc_final: 0.4878 (mp10) REVERT: F 79 ARG cc_start: 0.7556 (ptt90) cc_final: 0.6711 (ttp-110) REVERT: F 184 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8525 (mmmt) REVERT: F 188 ASP cc_start: 0.7095 (p0) cc_final: 0.6782 (p0) REVERT: F 199 ARG cc_start: 0.7763 (mtp180) cc_final: 0.7209 (mtp180) REVERT: F 223 GLU cc_start: 0.7004 (tp30) cc_final: 0.6735 (tm-30) REVERT: F 240 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7634 (ttp80) REVERT: F 255 ARG cc_start: 0.7838 (ttp80) cc_final: 0.7352 (ttp80) REVERT: F 265 ARG cc_start: 0.7188 (mtt180) cc_final: 0.6940 (mtt90) REVERT: F 300 GLN cc_start: 0.8545 (pp30) cc_final: 0.8145 (pp30) REVERT: F 304 ILE cc_start: 0.7230 (mt) cc_final: 0.6937 (mp) REVERT: F 305 VAL cc_start: 0.8457 (t) cc_final: 0.8020 (p) REVERT: F 326 ASN cc_start: 0.7850 (m-40) cc_final: 0.7409 (m-40) REVERT: F 328 LYS cc_start: 0.8325 (mttt) cc_final: 0.7822 (mttt) REVERT: F 332 LEU cc_start: 0.8181 (mm) cc_final: 0.7836 (mp) REVERT: F 338 GLN cc_start: 0.7815 (tp40) cc_final: 0.7147 (tp40) REVERT: F 344 GLU cc_start: 0.7649 (tt0) cc_final: 0.7154 (tp30) REVERT: F 347 ASN cc_start: 0.7701 (m-40) cc_final: 0.7352 (m-40) REVERT: F 350 PHE cc_start: 0.8174 (m-80) cc_final: 0.7521 (m-80) REVERT: F 363 TRP cc_start: 0.7406 (t60) cc_final: 0.7127 (t60) REVERT: F 374 ARG cc_start: 0.8101 (ttt180) cc_final: 0.7648 (ttt-90) REVERT: F 383 ASN cc_start: 0.7523 (m110) cc_final: 0.6940 (m110) REVERT: F 435 GLN cc_start: 0.7184 (mp10) cc_final: 0.6692 (mp10) REVERT: F 453 ARG cc_start: 0.8216 (ttt180) cc_final: 0.7748 (ttt90) REVERT: F 455 MET cc_start: 0.8252 (ttm) cc_final: 0.8031 (tpp) REVERT: F 484 TYR cc_start: 0.8200 (m-80) cc_final: 0.7611 (m-10) REVERT: F 499 ASP cc_start: 0.7286 (p0) cc_final: 0.6903 (p0) REVERT: F 502 GLN cc_start: 0.8225 (tp40) cc_final: 0.7923 (tp40) REVERT: F 537 TYR cc_start: 0.8487 (t80) cc_final: 0.8239 (t80) REVERT: F 541 VAL cc_start: 0.8875 (t) cc_final: 0.8533 (p) REVERT: F 544 LYS cc_start: 0.8473 (tmmt) cc_final: 0.8262 (tmmt) REVERT: F 549 ASN cc_start: 0.7257 (m-40) cc_final: 0.6898 (m-40) REVERT: F 601 ARG cc_start: 0.7436 (mpt-90) cc_final: 0.7193 (mpt-90) REVERT: F 604 GLN cc_start: 0.7273 (tm-30) cc_final: 0.6978 (tm-30) REVERT: F 607 LYS cc_start: 0.7894 (tptt) cc_final: 0.7408 (tptt) REVERT: F 608 ASN cc_start: 0.8654 (t0) cc_final: 0.7933 (t0) REVERT: G 101 SER cc_start: 0.7423 (m) cc_final: 0.6957 (t) REVERT: G 179 MET cc_start: 0.7620 (ptp) cc_final: 0.7297 (ptp) REVERT: G 188 ASP cc_start: 0.7320 (p0) cc_final: 0.6994 (p0) REVERT: G 199 ARG cc_start: 0.7828 (mtp180) cc_final: 0.7083 (mtp-110) REVERT: G 255 ARG cc_start: 0.7545 (ttp80) cc_final: 0.7330 (ttp80) REVERT: G 285 ARG cc_start: 0.7513 (mtp180) cc_final: 0.7205 (ttp-170) REVERT: G 326 ASN cc_start: 0.8029 (m-40) cc_final: 0.7522 (m-40) REVERT: G 328 LYS cc_start: 0.8086 (mttt) cc_final: 0.7626 (mttt) REVERT: G 351 ASN cc_start: 0.8572 (t0) cc_final: 0.8203 (t0) REVERT: G 363 TRP cc_start: 0.7623 (t60) cc_final: 0.7135 (t60) REVERT: G 374 ARG cc_start: 0.8563 (ttp80) cc_final: 0.8187 (ttt180) REVERT: G 381 LEU cc_start: 0.8760 (tp) cc_final: 0.8280 (tp) REVERT: G 383 ASN cc_start: 0.7008 (m110) cc_final: 0.6535 (m110) REVERT: G 406 ARG cc_start: 0.8357 (mpp-170) cc_final: 0.7881 (mpp-170) REVERT: G 409 GLU cc_start: 0.8414 (mt-10) cc_final: 0.8083 (mt-10) REVERT: G 427 GLU cc_start: 0.8224 (tp30) cc_final: 0.7716 (tp30) REVERT: G 458 GLN cc_start: 0.8163 (mt0) cc_final: 0.7267 (mt0) REVERT: G 461 GLU cc_start: 0.7492 (mt-10) cc_final: 0.7123 (mt-10) REVERT: G 467 GLN cc_start: 0.8198 (mt0) cc_final: 0.7708 (mt0) REVERT: G 474 TRP cc_start: 0.8388 (m100) cc_final: 0.7749 (m100) REVERT: G 495 ARG cc_start: 0.7694 (tmt170) cc_final: 0.7330 (tmt170) REVERT: G 499 ASP cc_start: 0.7603 (p0) cc_final: 0.6290 (p0) REVERT: G 510 ILE cc_start: 0.8453 (mm) cc_final: 0.8096 (mm) REVERT: G 514 ILE cc_start: 0.8289 (mm) cc_final: 0.8005 (mm) REVERT: G 541 VAL cc_start: 0.8924 (t) cc_final: 0.8206 (p) REVERT: G 544 LYS cc_start: 0.8547 (tmmt) cc_final: 0.8287 (tmmt) REVERT: G 554 THR cc_start: 0.7925 (m) cc_final: 0.7625 (t) REVERT: G 584 ASP cc_start: 0.7281 (m-30) cc_final: 0.6980 (m-30) REVERT: G 601 ARG cc_start: 0.7432 (mpt-90) cc_final: 0.7018 (mpt-90) REVERT: G 608 ASN cc_start: 0.8717 (t0) cc_final: 0.8159 (t0) REVERT: H 69 ILE cc_start: 0.8441 (mm) cc_final: 0.8045 (tp) REVERT: H 79 ARG cc_start: 0.7449 (ptt90) cc_final: 0.7162 (ptm-80) REVERT: H 158 TRP cc_start: 0.8465 (t-100) cc_final: 0.8032 (t-100) REVERT: H 184 LYS cc_start: 0.8789 (mmmt) cc_final: 0.8419 (mmmt) REVERT: H 199 ARG cc_start: 0.7815 (mtp180) cc_final: 0.7455 (mtp180) REVERT: H 223 GLU cc_start: 0.7044 (tm-30) cc_final: 0.6299 (tm-30) REVERT: H 240 ARG cc_start: 0.7925 (ttm110) cc_final: 0.7407 (ttp-110) REVERT: H 266 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7254 (mm-30) REVERT: H 305 VAL cc_start: 0.8478 (t) cc_final: 0.8105 (m) REVERT: H 316 GLU cc_start: 0.7054 (mt-10) cc_final: 0.6624 (mt-10) REVERT: H 326 ASN cc_start: 0.7823 (m-40) cc_final: 0.7356 (m-40) REVERT: H 328 LYS cc_start: 0.8241 (mttt) cc_final: 0.7933 (mttt) REVERT: H 332 LEU cc_start: 0.8192 (mm) cc_final: 0.7895 (mp) REVERT: H 338 GLN cc_start: 0.7821 (tm-30) cc_final: 0.7430 (tp-100) REVERT: H 339 GLN cc_start: 0.7894 (mm-40) cc_final: 0.7608 (mm-40) REVERT: H 350 PHE cc_start: 0.8246 (m-80) cc_final: 0.8007 (m-80) REVERT: H 380 GLU cc_start: 0.7890 (tt0) cc_final: 0.7674 (tt0) REVERT: H 383 ASN cc_start: 0.7601 (m110) cc_final: 0.7248 (m110) REVERT: H 405 HIS cc_start: 0.7065 (t70) cc_final: 0.6863 (t-90) REVERT: H 406 ARG cc_start: 0.8319 (mpp-170) cc_final: 0.8011 (mpp-170) REVERT: H 425 ILE cc_start: 0.7155 (tp) cc_final: 0.6833 (tp) REVERT: H 431 ASP cc_start: 0.8454 (t0) cc_final: 0.7741 (t0) REVERT: H 435 GLN cc_start: 0.7448 (OUTLIER) cc_final: 0.6271 (mp10) REVERT: H 453 ARG cc_start: 0.8216 (ttt180) cc_final: 0.7820 (ttt90) REVERT: H 455 MET cc_start: 0.8358 (ttm) cc_final: 0.8017 (tpp) REVERT: H 479 GLU cc_start: 0.7289 (tt0) cc_final: 0.6673 (tt0) REVERT: H 502 GLN cc_start: 0.8126 (tp40) cc_final: 0.7903 (tp40) REVERT: H 544 LYS cc_start: 0.8533 (tmmt) cc_final: 0.8311 (tmmt) REVERT: H 549 ASN cc_start: 0.7293 (m-40) cc_final: 0.6908 (m-40) REVERT: H 608 ASN cc_start: 0.8887 (t0) cc_final: 0.8605 (t0) outliers start: 120 outliers final: 95 residues processed: 1228 average time/residue: 0.2381 time to fit residues: 447.8242 Evaluate side-chains 1236 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1133 time to evaluate : 1.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 298 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 376 GLU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 469 ASP Chi-restraints excluded: chain A residue 470 LYS Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 521 MET Chi-restraints excluded: chain A residue 602 TYR Chi-restraints excluded: chain B residue 67 HIS Chi-restraints excluded: chain B residue 170 GLN Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 425 ILE Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 266 GLU Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 384 VAL Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 411 THR Chi-restraints excluded: chain C residue 425 ILE Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain D residue 67 HIS Chi-restraints excluded: chain D residue 238 ILE Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 364 HIS Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 384 VAL Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 162 ILE Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 266 GLU Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 376 GLU Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 310 ASP Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 368 VAL Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 486 MET Chi-restraints excluded: chain F residue 494 ILE Chi-restraints excluded: chain F residue 518 LEU Chi-restraints excluded: chain F residue 538 ILE Chi-restraints excluded: chain F residue 602 TYR Chi-restraints excluded: chain F residue 605 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 295 LEU Chi-restraints excluded: chain G residue 314 SER Chi-restraints excluded: chain G residue 338 GLN Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 384 VAL Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 557 ILE Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 67 HIS Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain H residue 470 LYS Chi-restraints excluded: chain H residue 519 GLN Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 30 optimal weight: 1.9990 chunk 288 optimal weight: 0.9990 chunk 327 optimal weight: 2.9990 chunk 49 optimal weight: 2.9990 chunk 200 optimal weight: 7.9990 chunk 145 optimal weight: 0.9990 chunk 233 optimal weight: 0.9990 chunk 189 optimal weight: 0.7980 chunk 369 optimal weight: 2.9990 chunk 20 optimal weight: 0.0970 chunk 213 optimal weight: 0.5980 overall best weight: 0.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 372 GLN A 399 ASN B 338 GLN B 339 GLN ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 HIS C 174 GLN C 399 ASN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 399 ASN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 67 HIS F 273 ASN F 372 GLN F 467 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 67 HIS G 338 GLN G 339 GLN G 399 ASN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 399 ASN H 519 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3808 r_free = 0.3808 target = 0.139227 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3401 r_free = 0.3401 target = 0.112026 restraints weight = 59180.304| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.116193 restraints weight = 30877.358| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3508 r_free = 0.3508 target = 0.119075 restraints weight = 19980.302| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3535 r_free = 0.3535 target = 0.120892 restraints weight = 14901.246| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3549 r_free = 0.3549 target = 0.121820 restraints weight = 12293.591| |-----------------------------------------------------------------------------| r_work (final): 0.3547 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7254 moved from start: 0.3989 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 33757 Z= 0.153 Angle : 0.631 8.579 45697 Z= 0.327 Chirality : 0.044 0.236 5059 Planarity : 0.004 0.056 5909 Dihedral : 5.010 58.457 4520 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 11.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.62 % Favored : 94.38 % Rotamer: Outliers : 3.27 % Allowed : 19.82 % Favored : 76.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.36 (0.14), residues: 4004 helix: 0.71 (0.13), residues: 1476 sheet: -0.39 (0.18), residues: 947 loop : -0.94 (0.16), residues: 1581 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG C 61 TYR 0.040 0.002 TYR C 484 PHE 0.033 0.001 PHE D 301 TRP 0.059 0.001 TRP B 441 HIS 0.007 0.001 HIS H 405 Details of bonding type rmsd covalent geometry : bond 0.00340 (33757) covalent geometry : angle 0.63112 (45697) hydrogen bonds : bond 0.03385 ( 1389) hydrogen bonds : angle 5.74979 ( 3813) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1284 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 117 poor density : 1167 time to evaluate : 1.156 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ARG cc_start: 0.7941 (mtm110) cc_final: 0.7496 (mtm110) REVERT: A 65 ARG cc_start: 0.8550 (mpp80) cc_final: 0.8258 (mtm-85) REVERT: A 69 ILE cc_start: 0.8623 (mm) cc_final: 0.8201 (tp) REVERT: A 79 ARG cc_start: 0.7435 (ptt90) cc_final: 0.7189 (ptm-80) REVERT: A 101 SER cc_start: 0.7674 (m) cc_final: 0.7387 (t) REVERT: A 113 CYS cc_start: 0.7375 (t) cc_final: 0.7142 (t) REVERT: A 152 GLU cc_start: 0.8067 (mm-30) cc_final: 0.7779 (mm-30) REVERT: A 158 TRP cc_start: 0.8464 (t-100) cc_final: 0.8261 (t-100) REVERT: A 179 MET cc_start: 0.7692 (ptp) cc_final: 0.7356 (ptp) REVERT: A 184 LYS cc_start: 0.8773 (mmmt) cc_final: 0.8151 (mmmt) REVERT: A 199 ARG cc_start: 0.7883 (mtp180) cc_final: 0.7327 (mtp180) REVERT: A 261 VAL cc_start: 0.8243 (OUTLIER) cc_final: 0.7913 (p) REVERT: A 316 GLU cc_start: 0.7021 (mt-10) cc_final: 0.6573 (mt-10) REVERT: A 326 ASN cc_start: 0.7941 (m-40) cc_final: 0.7473 (m-40) REVERT: A 351 ASN cc_start: 0.8688 (t0) cc_final: 0.8313 (t0) REVERT: A 363 TRP cc_start: 0.7624 (t60) cc_final: 0.7115 (t60) REVERT: A 366 SER cc_start: 0.8193 (t) cc_final: 0.7990 (t) REVERT: A 367 ILE cc_start: 0.8657 (tt) cc_final: 0.8364 (pt) REVERT: A 383 ASN cc_start: 0.6866 (m110) cc_final: 0.6482 (m110) REVERT: A 406 ARG cc_start: 0.8229 (mpp-170) cc_final: 0.7753 (mpp-170) REVERT: A 409 GLU cc_start: 0.8293 (mt-10) cc_final: 0.7901 (mt-10) REVERT: A 432 LEU cc_start: 0.8425 (mt) cc_final: 0.8109 (tp) REVERT: A 451 LEU cc_start: 0.8721 (tp) cc_final: 0.8499 (tt) REVERT: A 453 ARG cc_start: 0.8151 (ttt180) cc_final: 0.7904 (ttt180) REVERT: A 467 GLN cc_start: 0.8135 (mt0) cc_final: 0.7612 (mp10) REVERT: A 495 ARG cc_start: 0.7616 (ttt180) cc_final: 0.7373 (tmt170) REVERT: A 510 ILE cc_start: 0.8555 (mm) cc_final: 0.8152 (mm) REVERT: A 519 GLN cc_start: 0.7814 (mt0) cc_final: 0.7465 (mt0) REVERT: A 544 LYS cc_start: 0.8378 (tmmt) cc_final: 0.8115 (tmmt) REVERT: A 550 ASN cc_start: 0.8331 (t0) cc_final: 0.8065 (t0) REVERT: A 584 ASP cc_start: 0.7269 (m-30) cc_final: 0.6661 (m-30) REVERT: A 607 LYS cc_start: 0.8040 (tptt) cc_final: 0.7699 (tptt) REVERT: A 608 ASN cc_start: 0.8793 (t0) cc_final: 0.8050 (t0) REVERT: B 61 ARG cc_start: 0.8254 (mtt90) cc_final: 0.7666 (mtm110) REVERT: B 69 ILE cc_start: 0.8337 (mm) cc_final: 0.8035 (tp) REVERT: B 128 SER cc_start: 0.7362 (t) cc_final: 0.6965 (p) REVERT: B 152 GLU cc_start: 0.7964 (tp30) cc_final: 0.7143 (mp0) REVERT: B 158 TRP cc_start: 0.8344 (t-100) cc_final: 0.8057 (t-100) REVERT: B 166 GLU cc_start: 0.7528 (mt-10) cc_final: 0.6995 (mt-10) REVERT: B 170 GLN cc_start: 0.7752 (tm-30) cc_final: 0.7353 (tm-30) REVERT: B 184 LYS cc_start: 0.8745 (mmmt) cc_final: 0.8477 (mmmt) REVERT: B 199 ARG cc_start: 0.7687 (mtp180) cc_final: 0.6931 (mtp-110) REVERT: B 219 LEU cc_start: 0.7978 (mt) cc_final: 0.7581 (mt) REVERT: B 223 GLU cc_start: 0.7058 (tm-30) cc_final: 0.6425 (tm-30) REVERT: B 255 ARG cc_start: 0.7692 (ttp80) cc_final: 0.7172 (ttp80) REVERT: B 295 LEU cc_start: 0.7855 (mm) cc_final: 0.7604 (mm) REVERT: B 305 VAL cc_start: 0.8513 (t) cc_final: 0.8204 (m) REVERT: B 326 ASN cc_start: 0.7814 (m-40) cc_final: 0.7384 (m-40) REVERT: B 341 ARG cc_start: 0.8099 (ptp-110) cc_final: 0.7836 (mtm-85) REVERT: B 344 GLU cc_start: 0.7595 (tt0) cc_final: 0.7233 (tt0) REVERT: B 383 ASN cc_start: 0.7848 (OUTLIER) cc_final: 0.7550 (t160) REVERT: B 409 GLU cc_start: 0.7741 (mt-10) cc_final: 0.7251 (pt0) REVERT: B 425 ILE cc_start: 0.7351 (OUTLIER) cc_final: 0.6963 (tp) REVERT: B 432 LEU cc_start: 0.8444 (tp) cc_final: 0.8106 (tp) REVERT: B 441 TRP cc_start: 0.7295 (OUTLIER) cc_final: 0.6882 (t60) REVERT: B 453 ARG cc_start: 0.8137 (ttt180) cc_final: 0.7791 (ttt90) REVERT: B 502 GLN cc_start: 0.8085 (tp40) cc_final: 0.7663 (tp40) REVERT: B 549 ASN cc_start: 0.7314 (m-40) cc_final: 0.6706 (m-40) REVERT: B 608 ASN cc_start: 0.8799 (t0) cc_final: 0.8351 (t0) REVERT: C 61 ARG cc_start: 0.8105 (mtm-85) cc_final: 0.7843 (mtm-85) REVERT: C 101 SER cc_start: 0.7722 (m) cc_final: 0.7112 (t) REVERT: C 125 PHE cc_start: 0.7776 (t80) cc_final: 0.7539 (t80) REVERT: C 152 GLU cc_start: 0.7735 (mm-30) cc_final: 0.6660 (mp0) REVERT: C 158 TRP cc_start: 0.8417 (t-100) cc_final: 0.8183 (t-100) REVERT: C 166 GLU cc_start: 0.8180 (mt-10) cc_final: 0.7432 (mt-10) REVERT: C 179 MET cc_start: 0.7643 (ptp) cc_final: 0.7256 (ptp) REVERT: C 184 LYS cc_start: 0.8876 (mmmt) cc_final: 0.8322 (mmmt) REVERT: C 188 ASP cc_start: 0.7597 (p0) cc_final: 0.7048 (p0) REVERT: C 199 ARG cc_start: 0.7768 (mtp180) cc_final: 0.6932 (mtp-110) REVERT: C 240 ARG cc_start: 0.7820 (ttp-110) cc_final: 0.7606 (ptp-170) REVERT: C 255 ARG cc_start: 0.7966 (ttp80) cc_final: 0.7402 (ttp80) REVERT: C 276 THR cc_start: 0.8411 (m) cc_final: 0.8146 (t) REVERT: C 304 ILE cc_start: 0.7338 (mt) cc_final: 0.7107 (mt) REVERT: C 310 ASP cc_start: 0.6952 (p0) cc_final: 0.6407 (p0) REVERT: C 326 ASN cc_start: 0.7875 (m-40) cc_final: 0.7456 (m-40) REVERT: C 328 LYS cc_start: 0.8105 (mttt) cc_final: 0.7710 (mttt) REVERT: C 329 ARG cc_start: 0.7986 (ptt180) cc_final: 0.6002 (ptm-80) REVERT: C 341 ARG cc_start: 0.8416 (mtm110) cc_final: 0.8095 (mtm-85) REVERT: C 351 ASN cc_start: 0.8599 (t0) cc_final: 0.8220 (t0) REVERT: C 363 TRP cc_start: 0.7550 (t60) cc_final: 0.7098 (t60) REVERT: C 374 ARG cc_start: 0.8392 (ttp80) cc_final: 0.8093 (ttt180) REVERT: C 375 GLU cc_start: 0.8405 (mm-30) cc_final: 0.8057 (mt-10) REVERT: C 383 ASN cc_start: 0.7175 (m110) cc_final: 0.6797 (m110) REVERT: C 406 ARG cc_start: 0.8218 (mpp-170) cc_final: 0.7748 (mpp-170) REVERT: C 409 GLU cc_start: 0.8192 (mt-10) cc_final: 0.7679 (mt-10) REVERT: C 427 GLU cc_start: 0.8278 (tp30) cc_final: 0.7868 (tp30) REVERT: C 431 ASP cc_start: 0.8419 (t0) cc_final: 0.8186 (t0) REVERT: C 453 ARG cc_start: 0.8213 (ttt180) cc_final: 0.7888 (ttt-90) REVERT: C 458 GLN cc_start: 0.8136 (mt0) cc_final: 0.7888 (mt0) REVERT: C 461 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7270 (mt-10) REVERT: C 465 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7743 (pm20) REVERT: C 474 TRP cc_start: 0.8409 (m100) cc_final: 0.7494 (m100) REVERT: C 495 ARG cc_start: 0.7754 (tmt170) cc_final: 0.7351 (tmt-80) REVERT: C 499 ASP cc_start: 0.7485 (p0) cc_final: 0.6647 (p0) REVERT: C 502 GLN cc_start: 0.8245 (tp-100) cc_final: 0.7819 (tp-100) REVERT: C 510 ILE cc_start: 0.8557 (mm) cc_final: 0.8170 (mm) REVERT: C 514 ILE cc_start: 0.8038 (mm) cc_final: 0.7746 (mm) REVERT: C 519 GLN cc_start: 0.7953 (mt0) cc_final: 0.7719 (mt0) REVERT: C 541 VAL cc_start: 0.8887 (t) cc_final: 0.8116 (p) REVERT: C 544 LYS cc_start: 0.8548 (tmmt) cc_final: 0.8306 (tmmt) REVERT: C 554 THR cc_start: 0.7959 (m) cc_final: 0.7560 (t) REVERT: C 584 ASP cc_start: 0.7104 (m-30) cc_final: 0.6382 (m-30) REVERT: C 607 LYS cc_start: 0.7901 (tptt) cc_final: 0.7493 (tptt) REVERT: C 608 ASN cc_start: 0.8758 (t0) cc_final: 0.8015 (t0) REVERT: C 625 SER cc_start: 0.8560 (p) cc_final: 0.8349 (t) REVERT: D 61 ARG cc_start: 0.8494 (mtm110) cc_final: 0.8029 (mtm110) REVERT: D 69 ILE cc_start: 0.8474 (mm) cc_final: 0.8240 (tp) REVERT: D 79 ARG cc_start: 0.7587 (ptt90) cc_final: 0.6924 (ptt90) REVERT: D 125 PHE cc_start: 0.7880 (t80) cc_final: 0.7638 (t80) REVERT: D 219 LEU cc_start: 0.7923 (mt) cc_final: 0.7615 (mt) REVERT: D 223 GLU cc_start: 0.6969 (tm-30) cc_final: 0.6304 (tm-30) REVERT: D 234 GLU cc_start: 0.6847 (tm-30) cc_final: 0.6442 (tm-30) REVERT: D 240 ARG cc_start: 0.7927 (ttp-110) cc_final: 0.7571 (ttp80) REVERT: D 295 LEU cc_start: 0.7709 (mt) cc_final: 0.7489 (mm) REVERT: D 305 VAL cc_start: 0.8502 (t) cc_final: 0.8145 (m) REVERT: D 326 ASN cc_start: 0.7797 (m-40) cc_final: 0.7450 (m-40) REVERT: D 341 ARG cc_start: 0.8044 (mtt90) cc_final: 0.7836 (mtm-85) REVERT: D 347 ASN cc_start: 0.7688 (m-40) cc_final: 0.7370 (m-40) REVERT: D 357 ARG cc_start: 0.7520 (mmp80) cc_final: 0.7107 (mmp80) REVERT: D 380 GLU cc_start: 0.7715 (tt0) cc_final: 0.7285 (tm-30) REVERT: D 383 ASN cc_start: 0.7709 (m110) cc_final: 0.7072 (m110) REVERT: D 400 ARG cc_start: 0.7597 (ptp-170) cc_final: 0.7202 (ttp80) REVERT: D 406 ARG cc_start: 0.8295 (mpp-170) cc_final: 0.7926 (mpp-170) REVERT: D 425 ILE cc_start: 0.7248 (tp) cc_final: 0.6886 (tp) REVERT: D 431 ASP cc_start: 0.8475 (t0) cc_final: 0.7828 (t0) REVERT: D 449 VAL cc_start: 0.8544 (p) cc_final: 0.8289 (t) REVERT: D 455 MET cc_start: 0.8264 (ttm) cc_final: 0.7860 (mtt) REVERT: D 467 GLN cc_start: 0.8281 (mt0) cc_final: 0.8027 (pt0) REVERT: D 484 TYR cc_start: 0.8309 (m-80) cc_final: 0.7808 (m-10) REVERT: D 499 ASP cc_start: 0.7422 (p0) cc_final: 0.6923 (p0) REVERT: D 509 ASP cc_start: 0.7838 (m-30) cc_final: 0.7483 (m-30) REVERT: D 549 ASN cc_start: 0.7288 (m-40) cc_final: 0.6928 (m-40) REVERT: D 608 ASN cc_start: 0.8812 (t0) cc_final: 0.8402 (t0) REVERT: E 61 ARG cc_start: 0.8316 (mtm-85) cc_final: 0.7836 (mtm110) REVERT: E 69 ILE cc_start: 0.8529 (mm) cc_final: 0.8246 (tp) REVERT: E 101 SER cc_start: 0.7658 (m) cc_final: 0.7290 (t) REVERT: E 125 PHE cc_start: 0.7893 (t80) cc_final: 0.7642 (t80) REVERT: E 158 TRP cc_start: 0.8533 (t-100) cc_final: 0.8311 (t-100) REVERT: E 170 GLN cc_start: 0.8059 (tm-30) cc_final: 0.7585 (pp30) REVERT: E 179 MET cc_start: 0.7656 (ptp) cc_final: 0.7251 (ptp) REVERT: E 184 LYS cc_start: 0.8945 (mmmt) cc_final: 0.8631 (mmmt) REVERT: E 199 ARG cc_start: 0.7801 (mtp180) cc_final: 0.7253 (mtp180) REVERT: E 240 ARG cc_start: 0.7665 (OUTLIER) cc_final: 0.7291 (ptt180) REVERT: E 255 ARG cc_start: 0.7993 (ttp80) cc_final: 0.7686 (ttp80) REVERT: E 291 PRO cc_start: 0.8486 (Cg_exo) cc_final: 0.8195 (Cg_endo) REVERT: E 316 GLU cc_start: 0.7197 (mm-30) cc_final: 0.6904 (mm-30) REVERT: E 326 ASN cc_start: 0.7903 (m-40) cc_final: 0.7452 (m-40) REVERT: E 328 LYS cc_start: 0.8057 (mttt) cc_final: 0.7585 (mttt) REVERT: E 338 GLN cc_start: 0.7795 (tp40) cc_final: 0.7446 (tp-100) REVERT: E 351 ASN cc_start: 0.8510 (t0) cc_final: 0.8150 (t0) REVERT: E 363 TRP cc_start: 0.7583 (t60) cc_final: 0.7182 (t60) REVERT: E 400 ARG cc_start: 0.7551 (ptp-170) cc_final: 0.7212 (ttp80) REVERT: E 406 ARG cc_start: 0.8199 (mpp-170) cc_final: 0.7763 (mtm-85) REVERT: E 427 GLU cc_start: 0.8329 (tp30) cc_final: 0.7653 (tp30) REVERT: E 432 LEU cc_start: 0.8534 (tp) cc_final: 0.8168 (mt) REVERT: E 453 ARG cc_start: 0.7968 (ttt180) cc_final: 0.7614 (ttt90) REVERT: E 458 GLN cc_start: 0.8187 (mt0) cc_final: 0.7914 (mt0) REVERT: E 470 LYS cc_start: 0.8286 (mttt) cc_final: 0.7993 (mttt) REVERT: E 474 TRP cc_start: 0.8333 (m100) cc_final: 0.7626 (m100) REVERT: E 486 MET cc_start: 0.7937 (mtp) cc_final: 0.7670 (mtp) REVERT: E 495 ARG cc_start: 0.7426 (tmt-80) cc_final: 0.7137 (tmt-80) REVERT: E 496 THR cc_start: 0.7996 (m) cc_final: 0.7795 (p) REVERT: E 508 TYR cc_start: 0.7634 (m-10) cc_final: 0.7313 (m-10) REVERT: E 509 ASP cc_start: 0.7989 (m-30) cc_final: 0.7507 (m-30) REVERT: E 510 ILE cc_start: 0.8467 (mm) cc_final: 0.7990 (mm) REVERT: E 544 LYS cc_start: 0.8511 (tmmt) cc_final: 0.8212 (tmmt) REVERT: E 584 ASP cc_start: 0.7265 (m-30) cc_final: 0.6732 (m-30) REVERT: E 607 LYS cc_start: 0.7792 (tptt) cc_final: 0.7385 (tptt) REVERT: E 608 ASN cc_start: 0.8698 (t0) cc_final: 0.7938 (t0) REVERT: F 69 ILE cc_start: 0.8463 (mm) cc_final: 0.8199 (tp) REVERT: F 79 ARG cc_start: 0.7559 (ptt90) cc_final: 0.6831 (ttp-110) REVERT: F 152 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7591 (mm-30) REVERT: F 184 LYS cc_start: 0.8733 (mmmt) cc_final: 0.8516 (mmmt) REVERT: F 199 ARG cc_start: 0.7760 (mtp180) cc_final: 0.7219 (mtp180) REVERT: F 206 PHE cc_start: 0.7805 (m-80) cc_final: 0.7564 (m-10) REVERT: F 223 GLU cc_start: 0.7021 (tp30) cc_final: 0.6640 (tm-30) REVERT: F 240 ARG cc_start: 0.7922 (OUTLIER) cc_final: 0.7613 (ttp80) REVERT: F 255 ARG cc_start: 0.7821 (ttp80) cc_final: 0.7325 (ttp80) REVERT: F 265 ARG cc_start: 0.7287 (mtt180) cc_final: 0.7043 (mtt180) REVERT: F 305 VAL cc_start: 0.8463 (t) cc_final: 0.8029 (p) REVERT: F 326 ASN cc_start: 0.7891 (m-40) cc_final: 0.7452 (m-40) REVERT: F 328 LYS cc_start: 0.8328 (mttt) cc_final: 0.7836 (mttt) REVERT: F 332 LEU cc_start: 0.8199 (mm) cc_final: 0.7861 (mp) REVERT: F 338 GLN cc_start: 0.7791 (tp40) cc_final: 0.7142 (tp-100) REVERT: F 347 ASN cc_start: 0.7705 (m-40) cc_final: 0.7349 (m-40) REVERT: F 350 PHE cc_start: 0.8153 (m-80) cc_final: 0.7639 (m-80) REVERT: F 363 TRP cc_start: 0.7438 (t60) cc_final: 0.7178 (t60) REVERT: F 374 ARG cc_start: 0.8089 (ttt180) cc_final: 0.7663 (ttt-90) REVERT: F 383 ASN cc_start: 0.7532 (m110) cc_final: 0.6978 (m110) REVERT: F 409 GLU cc_start: 0.8172 (mp0) cc_final: 0.7842 (mt-10) REVERT: F 425 ILE cc_start: 0.7135 (tp) cc_final: 0.6760 (tp) REVERT: F 427 GLU cc_start: 0.8246 (tp30) cc_final: 0.8015 (tp30) REVERT: F 453 ARG cc_start: 0.8183 (ttt180) cc_final: 0.7732 (ttt90) REVERT: F 455 MET cc_start: 0.8290 (ttm) cc_final: 0.8015 (tpp) REVERT: F 467 GLN cc_start: 0.8383 (mt0) cc_final: 0.7406 (pm20) REVERT: F 469 ASP cc_start: 0.8097 (p0) cc_final: 0.7876 (p0) REVERT: F 474 TRP cc_start: 0.8351 (m100) cc_final: 0.7202 (m100) REVERT: F 484 TYR cc_start: 0.8204 (m-80) cc_final: 0.7698 (m-10) REVERT: F 499 ASP cc_start: 0.7271 (p0) cc_final: 0.6864 (p0) REVERT: F 537 TYR cc_start: 0.8514 (t80) cc_final: 0.8180 (t80) REVERT: F 541 VAL cc_start: 0.8892 (t) cc_final: 0.8579 (t) REVERT: F 544 LYS cc_start: 0.8482 (tmmt) cc_final: 0.8270 (tmmt) REVERT: F 549 ASN cc_start: 0.7310 (m-40) cc_final: 0.7099 (m-40) REVERT: F 601 ARG cc_start: 0.7458 (mpt-90) cc_final: 0.7228 (mpt-90) REVERT: F 607 LYS cc_start: 0.7911 (tptt) cc_final: 0.7432 (tptt) REVERT: F 608 ASN cc_start: 0.8656 (t0) cc_final: 0.7920 (t0) REVERT: G 67 HIS cc_start: 0.8309 (t-90) cc_final: 0.7830 (t70) REVERT: G 101 SER cc_start: 0.7408 (m) cc_final: 0.6956 (t) REVERT: G 179 MET cc_start: 0.7619 (ptp) cc_final: 0.7303 (ptp) REVERT: G 188 ASP cc_start: 0.7317 (p0) cc_final: 0.6988 (p0) REVERT: G 199 ARG cc_start: 0.7812 (mtp180) cc_final: 0.7116 (mtp-110) REVERT: G 255 ARG cc_start: 0.7548 (ttp80) cc_final: 0.7305 (ttp80) REVERT: G 285 ARG cc_start: 0.7522 (mtp180) cc_final: 0.7216 (ttp-170) REVERT: G 326 ASN cc_start: 0.8014 (m-40) cc_final: 0.7524 (m-40) REVERT: G 328 LYS cc_start: 0.8099 (mttt) cc_final: 0.7639 (mttt) REVERT: G 351 ASN cc_start: 0.8578 (t0) cc_final: 0.8264 (t0) REVERT: G 363 TRP cc_start: 0.7648 (t60) cc_final: 0.7213 (t60) REVERT: G 374 ARG cc_start: 0.8575 (ttp80) cc_final: 0.8205 (ttt180) REVERT: G 381 LEU cc_start: 0.8766 (tp) cc_final: 0.8346 (tp) REVERT: G 383 ASN cc_start: 0.7009 (m110) cc_final: 0.6568 (m110) REVERT: G 406 ARG cc_start: 0.8385 (mpp-170) cc_final: 0.7922 (mtm-85) REVERT: G 409 GLU cc_start: 0.8406 (mt-10) cc_final: 0.8176 (mt-10) REVERT: G 427 GLU cc_start: 0.8164 (tp30) cc_final: 0.7693 (tp30) REVERT: G 453 ARG cc_start: 0.8138 (ttt180) cc_final: 0.7906 (ttt90) REVERT: G 458 GLN cc_start: 0.8155 (mt0) cc_final: 0.7279 (mt0) REVERT: G 461 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7092 (mt-10) REVERT: G 467 GLN cc_start: 0.8183 (mt0) cc_final: 0.7835 (pm20) REVERT: G 474 TRP cc_start: 0.8390 (m100) cc_final: 0.7764 (m100) REVERT: G 479 GLU cc_start: 0.6995 (tt0) cc_final: 0.6652 (tt0) REVERT: G 495 ARG cc_start: 0.7655 (tmt170) cc_final: 0.7319 (tmt170) REVERT: G 499 ASP cc_start: 0.7588 (p0) cc_final: 0.6304 (p0) REVERT: G 510 ILE cc_start: 0.8464 (mm) cc_final: 0.8098 (mm) REVERT: G 514 ILE cc_start: 0.8307 (mm) cc_final: 0.8023 (mm) REVERT: G 541 VAL cc_start: 0.8952 (t) cc_final: 0.8252 (p) REVERT: G 544 LYS cc_start: 0.8547 (tmmt) cc_final: 0.8294 (tmmt) REVERT: G 554 THR cc_start: 0.7946 (m) cc_final: 0.7660 (t) REVERT: G 584 ASP cc_start: 0.7353 (m-30) cc_final: 0.7071 (m-30) REVERT: G 608 ASN cc_start: 0.8710 (t0) cc_final: 0.8137 (t0) REVERT: H 69 ILE cc_start: 0.8484 (mm) cc_final: 0.8100 (tp) REVERT: H 119 GLU cc_start: 0.7275 (mp0) cc_final: 0.6763 (mp0) REVERT: H 128 SER cc_start: 0.7655 (t) cc_final: 0.7291 (p) REVERT: H 158 TRP cc_start: 0.8465 (t-100) cc_final: 0.8050 (t-100) REVERT: H 184 LYS cc_start: 0.8778 (mmmt) cc_final: 0.8412 (mmmt) REVERT: H 199 ARG cc_start: 0.7776 (mtp180) cc_final: 0.7413 (mtp180) REVERT: H 223 GLU cc_start: 0.7009 (tm-30) cc_final: 0.6280 (tm-30) REVERT: H 234 GLU cc_start: 0.6828 (tm-30) cc_final: 0.6265 (tm-30) REVERT: H 240 ARG cc_start: 0.7869 (ttm110) cc_final: 0.7511 (ttp-170) REVERT: H 305 VAL cc_start: 0.8503 (t) cc_final: 0.8121 (m) REVERT: H 316 GLU cc_start: 0.7064 (mt-10) cc_final: 0.6655 (mt-10) REVERT: H 326 ASN cc_start: 0.7790 (m-40) cc_final: 0.7322 (m-40) REVERT: H 328 LYS cc_start: 0.8256 (mttt) cc_final: 0.7934 (mttt) REVERT: H 332 LEU cc_start: 0.8234 (mm) cc_final: 0.7942 (mp) REVERT: H 338 GLN cc_start: 0.7793 (tm-30) cc_final: 0.7558 (tp-100) REVERT: H 380 GLU cc_start: 0.7851 (tt0) cc_final: 0.7598 (tt0) REVERT: H 383 ASN cc_start: 0.7594 (m110) cc_final: 0.7040 (m110) REVERT: H 405 HIS cc_start: 0.7091 (t70) cc_final: 0.6867 (t-90) REVERT: H 406 ARG cc_start: 0.8314 (mpp-170) cc_final: 0.7989 (mpp-170) REVERT: H 425 ILE cc_start: 0.7198 (tp) cc_final: 0.6872 (tp) REVERT: H 431 ASP cc_start: 0.8432 (t0) cc_final: 0.7635 (t0) REVERT: H 435 GLN cc_start: 0.7435 (OUTLIER) cc_final: 0.6270 (mp10) REVERT: H 453 ARG cc_start: 0.8265 (ttt180) cc_final: 0.7920 (ttt90) REVERT: H 467 GLN cc_start: 0.8355 (mt0) cc_final: 0.8153 (pt0) REVERT: H 479 GLU cc_start: 0.7260 (tt0) cc_final: 0.6671 (tt0) REVERT: H 544 LYS cc_start: 0.8546 (tmmt) cc_final: 0.8331 (tmmt) REVERT: H 549 ASN cc_start: 0.7306 (m-40) cc_final: 0.7026 (m-40) REVERT: H 608 ASN cc_start: 0.8877 (t0) cc_final: 0.8614 (t0) outliers start: 117 outliers final: 93 residues processed: 1225 average time/residue: 0.2373 time to fit residues: 444.6641 Evaluate side-chains 1234 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 1133 time to evaluate : 1.150 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 298 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 376 GLU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 469 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 521 MET Chi-restraints excluded: chain A residue 602 TYR Chi-restraints excluded: chain B residue 67 HIS Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 383 ASN Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 425 ILE Chi-restraints excluded: chain B residue 441 TRP Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 376 GLU Chi-restraints excluded: chain C residue 384 VAL Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 411 THR Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain D residue 238 ILE Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 364 HIS Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 384 VAL Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 457 THR Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 162 ILE Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 266 GLU Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 376 GLU Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 247 LEU Chi-restraints excluded: chain F residue 310 ASP Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 368 VAL Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 486 MET Chi-restraints excluded: chain F residue 518 LEU Chi-restraints excluded: chain F residue 538 ILE Chi-restraints excluded: chain F residue 602 TYR Chi-restraints excluded: chain F residue 605 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 314 SER Chi-restraints excluded: chain G residue 338 GLN Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 367 ILE Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 384 VAL Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 557 ILE Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 67 HIS Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 327 optimal weight: 0.8980 chunk 300 optimal weight: 1.9990 chunk 266 optimal weight: 0.7980 chunk 104 optimal weight: 6.9990 chunk 88 optimal weight: 0.9990 chunk 354 optimal weight: 3.9990 chunk 312 optimal weight: 6.9990 chunk 43 optimal weight: 6.9990 chunk 101 optimal weight: 4.9990 chunk 356 optimal weight: 1.9990 chunk 390 optimal weight: 0.0370 overall best weight: 0.9462 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 HIS A 399 ASN ** A 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 383 ASN ** B 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 HIS C 399 ASN C 492 GLN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 67 HIS E 399 ASN E 550 ASN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 67 HIS G 399 ASN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 273 ASN H 399 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3797 r_free = 0.3797 target = 0.138184 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.111311 restraints weight = 58795.450| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.115459 restraints weight = 30599.441| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3498 r_free = 0.3498 target = 0.118266 restraints weight = 19813.974| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 48)----------------| | r_work = 0.3526 r_free = 0.3526 target = 0.120080 restraints weight = 14796.448| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3539 r_free = 0.3539 target = 0.120983 restraints weight = 12182.936| |-----------------------------------------------------------------------------| r_work (final): 0.3533 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7267 moved from start: 0.4049 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 33757 Z= 0.183 Angle : 0.660 9.640 45697 Z= 0.342 Chirality : 0.045 0.232 5059 Planarity : 0.005 0.069 5909 Dihedral : 5.101 58.890 4520 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 12.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.72 % Favored : 94.28 % Rotamer: Outliers : 3.19 % Allowed : 20.49 % Favored : 76.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.43 (0.14), residues: 4004 helix: 0.66 (0.13), residues: 1475 sheet: -0.43 (0.18), residues: 947 loop : -1.00 (0.16), residues: 1582 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG C 61 TYR 0.055 0.002 TYR C 508 PHE 0.017 0.001 PHE E 617 TRP 0.048 0.002 TRP B 441 HIS 0.008 0.001 HIS C 67 Details of bonding type rmsd covalent geometry : bond 0.00400 (33757) covalent geometry : angle 0.66003 (45697) hydrogen bonds : bond 0.03476 ( 1389) hydrogen bonds : angle 5.78376 ( 3813) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1266 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 1152 time to evaluate : 1.083 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ARG cc_start: 0.7970 (mtm110) cc_final: 0.7466 (mtm110) REVERT: A 65 ARG cc_start: 0.8597 (mpp80) cc_final: 0.8334 (mtm-85) REVERT: A 69 ILE cc_start: 0.8666 (mm) cc_final: 0.8244 (tp) REVERT: A 79 ARG cc_start: 0.7421 (ptt90) cc_final: 0.7114 (ptm-80) REVERT: A 101 SER cc_start: 0.7707 (m) cc_final: 0.7469 (t) REVERT: A 113 CYS cc_start: 0.7439 (t) cc_final: 0.7069 (t) REVERT: A 152 GLU cc_start: 0.8067 (mm-30) cc_final: 0.7777 (mm-30) REVERT: A 179 MET cc_start: 0.7702 (ptp) cc_final: 0.7373 (ptp) REVERT: A 184 LYS cc_start: 0.8774 (mmmt) cc_final: 0.8175 (mmmt) REVERT: A 199 ARG cc_start: 0.7906 (mtp180) cc_final: 0.7356 (mtp180) REVERT: A 261 VAL cc_start: 0.8262 (OUTLIER) cc_final: 0.7935 (p) REVERT: A 316 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6755 (mt-10) REVERT: A 326 ASN cc_start: 0.7919 (m-40) cc_final: 0.7461 (m-40) REVERT: A 351 ASN cc_start: 0.8743 (t0) cc_final: 0.8366 (t0) REVERT: A 363 TRP cc_start: 0.7649 (t60) cc_final: 0.7148 (t60) REVERT: A 367 ILE cc_start: 0.8686 (tt) cc_final: 0.8461 (pt) REVERT: A 383 ASN cc_start: 0.6884 (m110) cc_final: 0.6502 (m110) REVERT: A 394 ARG cc_start: 0.8323 (mtm180) cc_final: 0.8013 (mtm180) REVERT: A 406 ARG cc_start: 0.8277 (mpp-170) cc_final: 0.7891 (mpp-170) REVERT: A 409 GLU cc_start: 0.8303 (mt-10) cc_final: 0.7952 (mt-10) REVERT: A 432 LEU cc_start: 0.8438 (mt) cc_final: 0.8062 (tp) REVERT: A 451 LEU cc_start: 0.8742 (tp) cc_final: 0.8532 (tt) REVERT: A 453 ARG cc_start: 0.8160 (ttt180) cc_final: 0.7834 (ttt-90) REVERT: A 510 ILE cc_start: 0.8572 (mm) cc_final: 0.8137 (mm) REVERT: A 519 GLN cc_start: 0.7783 (mt0) cc_final: 0.7429 (mt0) REVERT: A 544 LYS cc_start: 0.8390 (tmmt) cc_final: 0.8126 (tmmt) REVERT: A 550 ASN cc_start: 0.8333 (t0) cc_final: 0.8074 (t0) REVERT: A 584 ASP cc_start: 0.7296 (m-30) cc_final: 0.6731 (m-30) REVERT: A 607 LYS cc_start: 0.8065 (tptt) cc_final: 0.7708 (tptt) REVERT: A 608 ASN cc_start: 0.8833 (t0) cc_final: 0.8056 (t0) REVERT: B 61 ARG cc_start: 0.8212 (mtt90) cc_final: 0.7561 (mtm110) REVERT: B 69 ILE cc_start: 0.8366 (mm) cc_final: 0.8026 (tp) REVERT: B 128 SER cc_start: 0.7371 (t) cc_final: 0.6967 (p) REVERT: B 152 GLU cc_start: 0.7944 (tp30) cc_final: 0.7056 (mp0) REVERT: B 158 TRP cc_start: 0.8355 (t-100) cc_final: 0.8074 (t-100) REVERT: B 166 GLU cc_start: 0.7570 (mt-10) cc_final: 0.6993 (mt-10) REVERT: B 169 ASP cc_start: 0.8036 (p0) cc_final: 0.7308 (p0) REVERT: B 170 GLN cc_start: 0.7795 (tm-30) cc_final: 0.7582 (tm-30) REVERT: B 184 LYS cc_start: 0.8751 (mmmt) cc_final: 0.8490 (mmmt) REVERT: B 199 ARG cc_start: 0.7702 (mtp180) cc_final: 0.6959 (mtp-110) REVERT: B 219 LEU cc_start: 0.7915 (mt) cc_final: 0.7519 (mt) REVERT: B 223 GLU cc_start: 0.7109 (tm-30) cc_final: 0.6454 (tm-30) REVERT: B 234 GLU cc_start: 0.6886 (tm-30) cc_final: 0.6287 (tm-30) REVERT: B 240 ARG cc_start: 0.7946 (ttp-110) cc_final: 0.7484 (ttm110) REVERT: B 255 ARG cc_start: 0.7680 (ttp80) cc_final: 0.7158 (ttp80) REVERT: B 295 LEU cc_start: 0.8003 (mm) cc_final: 0.7762 (mm) REVERT: B 305 VAL cc_start: 0.8526 (t) cc_final: 0.8184 (m) REVERT: B 326 ASN cc_start: 0.7832 (m-40) cc_final: 0.7418 (m-40) REVERT: B 341 ARG cc_start: 0.8109 (ptp-110) cc_final: 0.7863 (mtm-85) REVERT: B 344 GLU cc_start: 0.7608 (tt0) cc_final: 0.7245 (tt0) REVERT: B 380 GLU cc_start: 0.7960 (tt0) cc_final: 0.7740 (tt0) REVERT: B 383 ASN cc_start: 0.7863 (t0) cc_final: 0.7578 (t0) REVERT: B 394 ARG cc_start: 0.8327 (mtm180) cc_final: 0.8096 (mtm-85) REVERT: B 409 GLU cc_start: 0.7746 (mt-10) cc_final: 0.7418 (mt-10) REVERT: B 425 ILE cc_start: 0.7371 (OUTLIER) cc_final: 0.6998 (tp) REVERT: B 432 LEU cc_start: 0.8460 (tp) cc_final: 0.8104 (tp) REVERT: B 441 TRP cc_start: 0.7358 (OUTLIER) cc_final: 0.6760 (t60) REVERT: B 453 ARG cc_start: 0.8154 (ttt180) cc_final: 0.7758 (ttt90) REVERT: B 502 GLN cc_start: 0.8088 (tp40) cc_final: 0.7649 (tp40) REVERT: B 549 ASN cc_start: 0.7312 (m-40) cc_final: 0.6709 (m-40) REVERT: B 608 ASN cc_start: 0.8852 (t0) cc_final: 0.8388 (t0) REVERT: C 61 ARG cc_start: 0.8082 (mtm-85) cc_final: 0.7780 (mtm110) REVERT: C 101 SER cc_start: 0.7712 (m) cc_final: 0.7106 (t) REVERT: C 125 PHE cc_start: 0.7707 (t80) cc_final: 0.7499 (t80) REVERT: C 152 GLU cc_start: 0.7760 (mm-30) cc_final: 0.6668 (mp0) REVERT: C 158 TRP cc_start: 0.8419 (t-100) cc_final: 0.8167 (t-100) REVERT: C 160 ARG cc_start: 0.7290 (ttp80) cc_final: 0.6911 (tmm160) REVERT: C 166 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7412 (mt-10) REVERT: C 170 GLN cc_start: 0.8175 (tm-30) cc_final: 0.7768 (tm-30) REVERT: C 179 MET cc_start: 0.7628 (ptp) cc_final: 0.7264 (ptp) REVERT: C 184 LYS cc_start: 0.8893 (mmmt) cc_final: 0.8332 (mmmt) REVERT: C 188 ASP cc_start: 0.7689 (p0) cc_final: 0.7158 (p0) REVERT: C 199 ARG cc_start: 0.7754 (mtp180) cc_final: 0.6919 (mtp-110) REVERT: C 240 ARG cc_start: 0.7837 (ttp-110) cc_final: 0.7615 (ptp-170) REVERT: C 255 ARG cc_start: 0.7996 (ttp80) cc_final: 0.7747 (ttp80) REVERT: C 276 THR cc_start: 0.8398 (m) cc_final: 0.8149 (t) REVERT: C 310 ASP cc_start: 0.6909 (p0) cc_final: 0.6525 (p0) REVERT: C 326 ASN cc_start: 0.7924 (m-40) cc_final: 0.7503 (m-40) REVERT: C 328 LYS cc_start: 0.8177 (mttt) cc_final: 0.7755 (mttt) REVERT: C 351 ASN cc_start: 0.8643 (t0) cc_final: 0.8268 (t0) REVERT: C 363 TRP cc_start: 0.7590 (t60) cc_final: 0.7134 (t60) REVERT: C 374 ARG cc_start: 0.8387 (ttp80) cc_final: 0.8163 (ttt-90) REVERT: C 375 GLU cc_start: 0.8413 (mm-30) cc_final: 0.8072 (mt-10) REVERT: C 383 ASN cc_start: 0.7238 (m110) cc_final: 0.6910 (m110) REVERT: C 406 ARG cc_start: 0.8228 (mpp-170) cc_final: 0.7642 (mtm-85) REVERT: C 409 GLU cc_start: 0.8198 (mt-10) cc_final: 0.7742 (mt-10) REVERT: C 427 GLU cc_start: 0.8298 (tp30) cc_final: 0.7820 (tp30) REVERT: C 431 ASP cc_start: 0.8506 (t0) cc_final: 0.8181 (t0) REVERT: C 453 ARG cc_start: 0.8202 (ttt180) cc_final: 0.7882 (ttt-90) REVERT: C 465 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7508 (pm20) REVERT: C 474 TRP cc_start: 0.8423 (m100) cc_final: 0.7491 (m100) REVERT: C 492 GLN cc_start: 0.7340 (OUTLIER) cc_final: 0.6574 (tt0) REVERT: C 495 ARG cc_start: 0.7773 (tmt170) cc_final: 0.7350 (tmt-80) REVERT: C 499 ASP cc_start: 0.7465 (p0) cc_final: 0.6635 (p0) REVERT: C 510 ILE cc_start: 0.8538 (mm) cc_final: 0.8131 (mm) REVERT: C 514 ILE cc_start: 0.8036 (mm) cc_final: 0.7752 (mm) REVERT: C 519 GLN cc_start: 0.8061 (mt0) cc_final: 0.7773 (mt0) REVERT: C 541 VAL cc_start: 0.8902 (t) cc_final: 0.8238 (p) REVERT: C 544 LYS cc_start: 0.8566 (tmmt) cc_final: 0.8321 (tmmt) REVERT: C 554 THR cc_start: 0.7955 (m) cc_final: 0.7567 (t) REVERT: C 584 ASP cc_start: 0.7250 (m-30) cc_final: 0.6490 (m-30) REVERT: C 607 LYS cc_start: 0.7881 (tptt) cc_final: 0.7440 (tptt) REVERT: C 608 ASN cc_start: 0.8768 (t0) cc_final: 0.8016 (t0) REVERT: C 625 SER cc_start: 0.8561 (p) cc_final: 0.8347 (t) REVERT: D 61 ARG cc_start: 0.8513 (mtm110) cc_final: 0.8293 (mtm110) REVERT: D 69 ILE cc_start: 0.8480 (mm) cc_final: 0.8239 (tp) REVERT: D 79 ARG cc_start: 0.7587 (ptt90) cc_final: 0.6948 (ptt90) REVERT: D 125 PHE cc_start: 0.7848 (t80) cc_final: 0.7634 (t80) REVERT: D 219 LEU cc_start: 0.7925 (mt) cc_final: 0.7619 (mt) REVERT: D 223 GLU cc_start: 0.6987 (tm-30) cc_final: 0.6316 (tm-30) REVERT: D 234 GLU cc_start: 0.6884 (tm-30) cc_final: 0.6525 (tm-30) REVERT: D 240 ARG cc_start: 0.7935 (ttp-110) cc_final: 0.7576 (ttp80) REVERT: D 295 LEU cc_start: 0.7714 (mt) cc_final: 0.7506 (mm) REVERT: D 305 VAL cc_start: 0.8513 (t) cc_final: 0.8204 (m) REVERT: D 326 ASN cc_start: 0.7803 (m-40) cc_final: 0.7468 (m-40) REVERT: D 347 ASN cc_start: 0.7681 (m-40) cc_final: 0.7376 (m-40) REVERT: D 380 GLU cc_start: 0.7743 (tt0) cc_final: 0.7301 (tm-30) REVERT: D 383 ASN cc_start: 0.7787 (m110) cc_final: 0.7198 (m110) REVERT: D 400 ARG cc_start: 0.7627 (ptp-170) cc_final: 0.7224 (ttp80) REVERT: D 406 ARG cc_start: 0.8270 (mpp-170) cc_final: 0.7861 (mtm-85) REVERT: D 425 ILE cc_start: 0.7265 (tp) cc_final: 0.6926 (tp) REVERT: D 431 ASP cc_start: 0.8479 (t0) cc_final: 0.7974 (t0) REVERT: D 432 LEU cc_start: 0.8731 (tp) cc_final: 0.8355 (mt) REVERT: D 449 VAL cc_start: 0.8580 (p) cc_final: 0.8341 (t) REVERT: D 455 MET cc_start: 0.8310 (ttm) cc_final: 0.7884 (mtt) REVERT: D 467 GLN cc_start: 0.8308 (mt0) cc_final: 0.8041 (pt0) REVERT: D 484 TYR cc_start: 0.8322 (m-80) cc_final: 0.7819 (m-10) REVERT: D 499 ASP cc_start: 0.7428 (p0) cc_final: 0.6936 (p0) REVERT: D 537 TYR cc_start: 0.8425 (t80) cc_final: 0.8079 (t80) REVERT: D 549 ASN cc_start: 0.7301 (m-40) cc_final: 0.6957 (m-40) REVERT: D 608 ASN cc_start: 0.8818 (t0) cc_final: 0.8392 (t0) REVERT: E 61 ARG cc_start: 0.8290 (mtm-85) cc_final: 0.7808 (mtm110) REVERT: E 69 ILE cc_start: 0.8641 (mm) cc_final: 0.8370 (tp) REVERT: E 101 SER cc_start: 0.7785 (m) cc_final: 0.7269 (t) REVERT: E 125 PHE cc_start: 0.7879 (t80) cc_final: 0.7664 (t80) REVERT: E 158 TRP cc_start: 0.8552 (t-100) cc_final: 0.8343 (t-100) REVERT: E 170 GLN cc_start: 0.8037 (tm-30) cc_final: 0.7530 (pp30) REVERT: E 179 MET cc_start: 0.7658 (ptp) cc_final: 0.7239 (ptp) REVERT: E 184 LYS cc_start: 0.8941 (mmmt) cc_final: 0.8611 (mmmt) REVERT: E 199 ARG cc_start: 0.7794 (mtp180) cc_final: 0.7258 (mtp180) REVERT: E 240 ARG cc_start: 0.7732 (OUTLIER) cc_final: 0.7434 (ptt180) REVERT: E 255 ARG cc_start: 0.7994 (ttp80) cc_final: 0.7677 (ttp80) REVERT: E 316 GLU cc_start: 0.7279 (mm-30) cc_final: 0.6999 (mm-30) REVERT: E 326 ASN cc_start: 0.7910 (m-40) cc_final: 0.7486 (m-40) REVERT: E 328 LYS cc_start: 0.8087 (mttt) cc_final: 0.7608 (mttt) REVERT: E 338 GLN cc_start: 0.7759 (tp40) cc_final: 0.7318 (tp-100) REVERT: E 351 ASN cc_start: 0.8582 (t0) cc_final: 0.8228 (t0) REVERT: E 363 TRP cc_start: 0.7615 (t60) cc_final: 0.7211 (t60) REVERT: E 400 ARG cc_start: 0.7573 (ptp-170) cc_final: 0.7204 (ttp80) REVERT: E 406 ARG cc_start: 0.8214 (mpp-170) cc_final: 0.7763 (mpp-170) REVERT: E 409 GLU cc_start: 0.8353 (mt-10) cc_final: 0.7926 (mt-10) REVERT: E 427 GLU cc_start: 0.8252 (tp30) cc_final: 0.7544 (tp30) REVERT: E 432 LEU cc_start: 0.8563 (tp) cc_final: 0.8232 (mt) REVERT: E 453 ARG cc_start: 0.8006 (ttt180) cc_final: 0.7663 (ttt90) REVERT: E 458 GLN cc_start: 0.8281 (mt0) cc_final: 0.7995 (mt0) REVERT: E 470 LYS cc_start: 0.8314 (mttt) cc_final: 0.8022 (mttt) REVERT: E 474 TRP cc_start: 0.8340 (m100) cc_final: 0.7544 (m100) REVERT: E 486 MET cc_start: 0.7966 (mtp) cc_final: 0.7671 (mtp) REVERT: E 495 ARG cc_start: 0.7416 (tmt-80) cc_final: 0.7131 (tmt-80) REVERT: E 496 THR cc_start: 0.8002 (m) cc_final: 0.7787 (p) REVERT: E 509 ASP cc_start: 0.7993 (m-30) cc_final: 0.7515 (m-30) REVERT: E 510 ILE cc_start: 0.8492 (mm) cc_final: 0.8012 (mm) REVERT: E 544 LYS cc_start: 0.8516 (tmmt) cc_final: 0.8217 (tmmt) REVERT: E 550 ASN cc_start: 0.8501 (t0) cc_final: 0.8215 (t0) REVERT: E 584 ASP cc_start: 0.7256 (m-30) cc_final: 0.6737 (m-30) REVERT: E 607 LYS cc_start: 0.7804 (tptt) cc_final: 0.7417 (tptt) REVERT: E 608 ASN cc_start: 0.8670 (t0) cc_final: 0.7988 (t0) REVERT: F 79 ARG cc_start: 0.7574 (ptt90) cc_final: 0.6834 (ttp-110) REVERT: F 122 TRP cc_start: 0.7745 (t-100) cc_final: 0.7479 (t-100) REVERT: F 152 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7510 (mm-30) REVERT: F 184 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8520 (mmmt) REVERT: F 199 ARG cc_start: 0.7763 (mtp180) cc_final: 0.7311 (mtp180) REVERT: F 206 PHE cc_start: 0.7816 (m-80) cc_final: 0.7541 (m-10) REVERT: F 223 GLU cc_start: 0.7035 (tp30) cc_final: 0.6710 (tm-30) REVERT: F 234 GLU cc_start: 0.6933 (tm-30) cc_final: 0.6695 (tm-30) REVERT: F 240 ARG cc_start: 0.7918 (OUTLIER) cc_final: 0.7604 (ttp80) REVERT: F 255 ARG cc_start: 0.7829 (ttp80) cc_final: 0.7337 (ttp80) REVERT: F 265 ARG cc_start: 0.7194 (mtt180) cc_final: 0.6939 (mtt180) REVERT: F 304 ILE cc_start: 0.7264 (mt) cc_final: 0.6988 (mp) REVERT: F 305 VAL cc_start: 0.8472 (t) cc_final: 0.7999 (p) REVERT: F 326 ASN cc_start: 0.7898 (m-40) cc_final: 0.7388 (m-40) REVERT: F 328 LYS cc_start: 0.8354 (mttt) cc_final: 0.7857 (mttt) REVERT: F 332 LEU cc_start: 0.8215 (mm) cc_final: 0.7975 (mp) REVERT: F 347 ASN cc_start: 0.7680 (m-40) cc_final: 0.7330 (m-40) REVERT: F 363 TRP cc_start: 0.7474 (t60) cc_final: 0.7211 (t60) REVERT: F 374 ARG cc_start: 0.8108 (ttt180) cc_final: 0.7685 (ttt-90) REVERT: F 383 ASN cc_start: 0.7610 (m110) cc_final: 0.7023 (m110) REVERT: F 406 ARG cc_start: 0.8243 (mpp-170) cc_final: 0.7208 (mpp-170) REVERT: F 409 GLU cc_start: 0.8200 (mp0) cc_final: 0.7715 (mt-10) REVERT: F 435 GLN cc_start: 0.7287 (mp10) cc_final: 0.6182 (mp10) REVERT: F 453 ARG cc_start: 0.8196 (ttt180) cc_final: 0.7714 (ttt90) REVERT: F 455 MET cc_start: 0.8310 (ttm) cc_final: 0.8054 (tpp) REVERT: F 467 GLN cc_start: 0.8403 (mt0) cc_final: 0.7532 (pm20) REVERT: F 469 ASP cc_start: 0.8122 (p0) cc_final: 0.7919 (p0) REVERT: F 474 TRP cc_start: 0.8359 (m100) cc_final: 0.7206 (m100) REVERT: F 484 TYR cc_start: 0.8258 (m-80) cc_final: 0.7756 (m-10) REVERT: F 499 ASP cc_start: 0.7269 (p0) cc_final: 0.6877 (p0) REVERT: F 502 GLN cc_start: 0.8212 (tp40) cc_final: 0.7917 (tp40) REVERT: F 541 VAL cc_start: 0.8898 (t) cc_final: 0.8573 (p) REVERT: F 544 LYS cc_start: 0.8490 (tmmt) cc_final: 0.8284 (tmmt) REVERT: F 549 ASN cc_start: 0.7328 (m-40) cc_final: 0.6979 (m-40) REVERT: F 601 ARG cc_start: 0.7440 (mpt-90) cc_final: 0.7209 (mpt-90) REVERT: F 607 LYS cc_start: 0.7898 (tptt) cc_final: 0.7441 (tptt) REVERT: F 608 ASN cc_start: 0.8647 (t0) cc_final: 0.7928 (t0) REVERT: G 67 HIS cc_start: 0.8330 (t-90) cc_final: 0.7757 (t70) REVERT: G 101 SER cc_start: 0.7441 (m) cc_final: 0.6988 (t) REVERT: G 119 GLU cc_start: 0.7114 (pm20) cc_final: 0.6185 (pm20) REVERT: G 179 MET cc_start: 0.7620 (ptp) cc_final: 0.7315 (ptp) REVERT: G 188 ASP cc_start: 0.7360 (p0) cc_final: 0.7029 (p0) REVERT: G 285 ARG cc_start: 0.7542 (mtp180) cc_final: 0.7222 (ttp-170) REVERT: G 326 ASN cc_start: 0.8022 (m-40) cc_final: 0.7573 (m-40) REVERT: G 328 LYS cc_start: 0.8149 (mttt) cc_final: 0.7731 (mttt) REVERT: G 329 ARG cc_start: 0.7961 (ptt180) cc_final: 0.6007 (tmm160) REVERT: G 351 ASN cc_start: 0.8615 (t0) cc_final: 0.8296 (t0) REVERT: G 363 TRP cc_start: 0.7672 (t60) cc_final: 0.7210 (t60) REVERT: G 381 LEU cc_start: 0.8785 (tp) cc_final: 0.8316 (tp) REVERT: G 383 ASN cc_start: 0.7092 (m110) cc_final: 0.6640 (m110) REVERT: G 406 ARG cc_start: 0.8398 (mpp-170) cc_final: 0.7919 (mtm-85) REVERT: G 409 GLU cc_start: 0.8398 (mt-10) cc_final: 0.8190 (mt-10) REVERT: G 427 GLU cc_start: 0.8195 (tp30) cc_final: 0.7810 (tp30) REVERT: G 435 GLN cc_start: 0.7434 (mm-40) cc_final: 0.7217 (mm-40) REVERT: G 453 ARG cc_start: 0.8139 (ttt180) cc_final: 0.7903 (ttt90) REVERT: G 458 GLN cc_start: 0.8189 (mt0) cc_final: 0.7460 (mt0) REVERT: G 461 GLU cc_start: 0.7498 (mt-10) cc_final: 0.7120 (mt-10) REVERT: G 474 TRP cc_start: 0.8392 (m100) cc_final: 0.7770 (m100) REVERT: G 479 GLU cc_start: 0.6985 (tt0) cc_final: 0.6751 (tt0) REVERT: G 495 ARG cc_start: 0.7654 (tmt170) cc_final: 0.7332 (tmt170) REVERT: G 499 ASP cc_start: 0.7605 (p0) cc_final: 0.6344 (p0) REVERT: G 502 GLN cc_start: 0.8326 (tp40) cc_final: 0.7842 (tp-100) REVERT: G 510 ILE cc_start: 0.8467 (mm) cc_final: 0.8107 (mm) REVERT: G 514 ILE cc_start: 0.8303 (mm) cc_final: 0.7993 (mm) REVERT: G 541 VAL cc_start: 0.8967 (t) cc_final: 0.8278 (p) REVERT: G 544 LYS cc_start: 0.8597 (tmmt) cc_final: 0.8340 (tmmt) REVERT: G 554 THR cc_start: 0.7943 (m) cc_final: 0.7653 (t) REVERT: G 604 GLN cc_start: 0.7292 (tm-30) cc_final: 0.7057 (tm-30) REVERT: G 608 ASN cc_start: 0.8708 (t0) cc_final: 0.8127 (t0) REVERT: H 69 ILE cc_start: 0.8508 (mm) cc_final: 0.8134 (tp) REVERT: H 119 GLU cc_start: 0.7265 (mp0) cc_final: 0.6752 (mp0) REVERT: H 128 SER cc_start: 0.7677 (t) cc_final: 0.7346 (p) REVERT: H 158 TRP cc_start: 0.8487 (t-100) cc_final: 0.8164 (t-100) REVERT: H 184 LYS cc_start: 0.8776 (mmmt) cc_final: 0.8415 (mmmt) REVERT: H 199 ARG cc_start: 0.7790 (mtp180) cc_final: 0.7432 (mtp180) REVERT: H 223 GLU cc_start: 0.6982 (tm-30) cc_final: 0.6297 (tm-30) REVERT: H 305 VAL cc_start: 0.8514 (t) cc_final: 0.8136 (m) REVERT: H 316 GLU cc_start: 0.7044 (mt-10) cc_final: 0.6641 (mt-10) REVERT: H 326 ASN cc_start: 0.7842 (m-40) cc_final: 0.7362 (m-40) REVERT: H 328 LYS cc_start: 0.8287 (mttt) cc_final: 0.7971 (mttt) REVERT: H 332 LEU cc_start: 0.8266 (mm) cc_final: 0.7957 (mp) REVERT: H 380 GLU cc_start: 0.7820 (tt0) cc_final: 0.7601 (tt0) REVERT: H 383 ASN cc_start: 0.7643 (m110) cc_final: 0.7100 (m110) REVERT: H 405 HIS cc_start: 0.7117 (t70) cc_final: 0.6897 (t-90) REVERT: H 406 ARG cc_start: 0.8302 (mpp-170) cc_final: 0.7987 (mpp-170) REVERT: H 425 ILE cc_start: 0.7241 (tp) cc_final: 0.6922 (tp) REVERT: H 431 ASP cc_start: 0.8428 (t0) cc_final: 0.7670 (t0) REVERT: H 435 GLN cc_start: 0.7487 (OUTLIER) cc_final: 0.6320 (mp10) REVERT: H 453 ARG cc_start: 0.8257 (ttt180) cc_final: 0.7877 (ttt90) REVERT: H 474 TRP cc_start: 0.8468 (m100) cc_final: 0.7301 (m100) REVERT: H 484 TYR cc_start: 0.8089 (m-80) cc_final: 0.7718 (m-10) REVERT: H 499 ASP cc_start: 0.7449 (p0) cc_final: 0.6871 (p0) REVERT: H 544 LYS cc_start: 0.8552 (tmmt) cc_final: 0.8343 (tmmt) REVERT: H 549 ASN cc_start: 0.7325 (m-40) cc_final: 0.7022 (m-40) REVERT: H 608 ASN cc_start: 0.8872 (t0) cc_final: 0.8609 (t0) outliers start: 114 outliers final: 93 residues processed: 1213 average time/residue: 0.2369 time to fit residues: 438.2459 Evaluate side-chains 1245 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 1144 time to evaluate : 1.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 298 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 376 GLU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 469 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 521 MET Chi-restraints excluded: chain A residue 602 TYR Chi-restraints excluded: chain B residue 67 HIS Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 425 ILE Chi-restraints excluded: chain B residue 441 TRP Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain C residue 266 GLU Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 384 VAL Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 411 THR Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 492 GLN Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain D residue 114 MET Chi-restraints excluded: chain D residue 238 ILE Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 364 HIS Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 384 VAL Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 457 THR Chi-restraints excluded: chain D residue 551 CYS Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 162 ILE Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 264 SER Chi-restraints excluded: chain E residue 266 GLU Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 367 ILE Chi-restraints excluded: chain E residue 376 GLU Chi-restraints excluded: chain E residue 384 VAL Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 247 LEU Chi-restraints excluded: chain F residue 310 ASP Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 486 MET Chi-restraints excluded: chain F residue 518 LEU Chi-restraints excluded: chain F residue 538 ILE Chi-restraints excluded: chain F residue 602 TYR Chi-restraints excluded: chain F residue 605 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 314 SER Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 367 ILE Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 384 VAL Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 67 HIS Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 435 GLN Chi-restraints excluded: chain H residue 501 MET Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 362 optimal weight: 7.9990 chunk 56 optimal weight: 6.9990 chunk 57 optimal weight: 9.9990 chunk 87 optimal weight: 0.8980 chunk 127 optimal weight: 1.9990 chunk 49 optimal weight: 5.9990 chunk 161 optimal weight: 3.9990 chunk 2 optimal weight: 0.6980 chunk 241 optimal weight: 1.9990 chunk 80 optimal weight: 2.9990 chunk 215 optimal weight: 4.9990 overall best weight: 1.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 HIS A 399 ASN ** A 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 HIS C 399 ASN C 492 GLN C 535 GLN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 67 HIS E 67 HIS E 399 ASN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 67 HIS F 273 ASN F 372 GLN G 338 GLN G 386 GLN G 399 ASN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 399 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3763 r_free = 0.3763 target = 0.135757 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3365 r_free = 0.3365 target = 0.109497 restraints weight = 60014.158| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.113561 restraints weight = 31056.945| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.116282 restraints weight = 19992.427| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3498 r_free = 0.3498 target = 0.118126 restraints weight = 14878.725| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3511 r_free = 0.3511 target = 0.119003 restraints weight = 12198.620| |-----------------------------------------------------------------------------| r_work (final): 0.3503 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7306 moved from start: 0.4144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.096 33757 Z= 0.292 Angle : 0.731 13.134 45697 Z= 0.384 Chirality : 0.048 0.260 5059 Planarity : 0.005 0.065 5909 Dihedral : 5.376 59.629 4519 Min Nonbonded Distance : 2.301 Molprobity Statistics. All-atom Clashscore : 14.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.49 % Favored : 93.51 % Rotamer: Outliers : 2.96 % Allowed : 21.19 % Favored : 75.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.73 (0.13), residues: 4004 helix: 0.34 (0.13), residues: 1482 sheet: -0.59 (0.18), residues: 912 loop : -1.09 (0.16), residues: 1610 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG C 61 TYR 0.057 0.003 TYR C 508 PHE 0.024 0.002 PHE H 100 TRP 0.046 0.002 TRP B 441 HIS 0.009 0.001 HIS C 67 Details of bonding type rmsd covalent geometry : bond 0.00611 (33757) covalent geometry : angle 0.73140 (45697) hydrogen bonds : bond 0.03985 ( 1389) hydrogen bonds : angle 6.01479 ( 3813) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1269 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 1163 time to evaluate : 1.234 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 61 ARG cc_start: 0.8015 (mtm110) cc_final: 0.7464 (mtm110) REVERT: A 65 ARG cc_start: 0.8593 (mpp80) cc_final: 0.8281 (mtm-85) REVERT: A 69 ILE cc_start: 0.8804 (mm) cc_final: 0.8399 (tp) REVERT: A 79 ARG cc_start: 0.7441 (ptt90) cc_final: 0.7196 (ptm-80) REVERT: A 101 SER cc_start: 0.7808 (m) cc_final: 0.7431 (t) REVERT: A 113 CYS cc_start: 0.7535 (t) cc_final: 0.7267 (t) REVERT: A 152 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7797 (mm-30) REVERT: A 179 MET cc_start: 0.7753 (ptp) cc_final: 0.7445 (ptp) REVERT: A 184 LYS cc_start: 0.8778 (mmmt) cc_final: 0.8171 (mmmt) REVERT: A 199 ARG cc_start: 0.7950 (mtp180) cc_final: 0.7374 (mtp180) REVERT: A 261 VAL cc_start: 0.8325 (OUTLIER) cc_final: 0.7966 (p) REVERT: A 316 GLU cc_start: 0.7151 (mt-10) cc_final: 0.6642 (mt-10) REVERT: A 326 ASN cc_start: 0.7941 (m-40) cc_final: 0.7475 (m-40) REVERT: A 351 ASN cc_start: 0.8797 (t0) cc_final: 0.8531 (t0) REVERT: A 363 TRP cc_start: 0.7719 (t60) cc_final: 0.7255 (t60) REVERT: A 367 ILE cc_start: 0.8697 (tt) cc_final: 0.8430 (pt) REVERT: A 383 ASN cc_start: 0.7198 (m110) cc_final: 0.6797 (m110) REVERT: A 394 ARG cc_start: 0.8302 (mtm180) cc_final: 0.8077 (mtm-85) REVERT: A 406 ARG cc_start: 0.8318 (mpp-170) cc_final: 0.7948 (mpp-170) REVERT: A 409 GLU cc_start: 0.8278 (mt-10) cc_final: 0.7935 (mt-10) REVERT: A 451 LEU cc_start: 0.8727 (tp) cc_final: 0.8426 (tt) REVERT: A 453 ARG cc_start: 0.8259 (ttt180) cc_final: 0.8035 (ttp80) REVERT: A 455 MET cc_start: 0.8412 (ttm) cc_final: 0.8148 (ttm) REVERT: A 467 GLN cc_start: 0.8151 (mt0) cc_final: 0.7682 (mp10) REVERT: A 510 ILE cc_start: 0.8592 (mm) cc_final: 0.8002 (mm) REVERT: A 519 GLN cc_start: 0.7780 (mt0) cc_final: 0.7523 (mt0) REVERT: A 544 LYS cc_start: 0.8421 (tmmt) cc_final: 0.8156 (tmmt) REVERT: A 550 ASN cc_start: 0.8337 (t0) cc_final: 0.8069 (t0) REVERT: A 584 ASP cc_start: 0.7473 (m-30) cc_final: 0.6985 (m-30) REVERT: A 607 LYS cc_start: 0.8084 (tptt) cc_final: 0.7732 (tptt) REVERT: A 608 ASN cc_start: 0.8813 (t0) cc_final: 0.8055 (t0) REVERT: A 613 ASP cc_start: 0.7786 (t0) cc_final: 0.7549 (t0) REVERT: B 61 ARG cc_start: 0.8279 (mtt90) cc_final: 0.7655 (mtm110) REVERT: B 69 ILE cc_start: 0.8443 (mm) cc_final: 0.8078 (tp) REVERT: B 128 SER cc_start: 0.7453 (t) cc_final: 0.7066 (p) REVERT: B 152 GLU cc_start: 0.7960 (tp30) cc_final: 0.7008 (mp0) REVERT: B 158 TRP cc_start: 0.8386 (t-100) cc_final: 0.8069 (t-100) REVERT: B 166 GLU cc_start: 0.7640 (mt-10) cc_final: 0.7125 (mt-10) REVERT: B 169 ASP cc_start: 0.8159 (p0) cc_final: 0.7444 (p0) REVERT: B 184 LYS cc_start: 0.8759 (mmmt) cc_final: 0.8494 (mmmt) REVERT: B 188 ASP cc_start: 0.7795 (p0) cc_final: 0.7127 (p0) REVERT: B 199 ARG cc_start: 0.7721 (mtp180) cc_final: 0.7052 (mtp-110) REVERT: B 219 LEU cc_start: 0.7907 (mt) cc_final: 0.7521 (mt) REVERT: B 223 GLU cc_start: 0.7095 (tm-30) cc_final: 0.6453 (tm-30) REVERT: B 234 GLU cc_start: 0.6910 (tm-30) cc_final: 0.6350 (tm-30) REVERT: B 240 ARG cc_start: 0.7994 (ttp-110) cc_final: 0.7582 (ttm110) REVERT: B 255 ARG cc_start: 0.7724 (ttp80) cc_final: 0.7212 (ttp80) REVERT: B 304 ILE cc_start: 0.7299 (mt) cc_final: 0.7047 (mp) REVERT: B 305 VAL cc_start: 0.8539 (t) cc_final: 0.8231 (m) REVERT: B 326 ASN cc_start: 0.7890 (m-40) cc_final: 0.7454 (m-40) REVERT: B 329 ARG cc_start: 0.8211 (ptt180) cc_final: 0.6059 (ptm-80) REVERT: B 341 ARG cc_start: 0.8150 (ptp-110) cc_final: 0.7928 (mtm-85) REVERT: B 344 GLU cc_start: 0.7720 (tt0) cc_final: 0.7371 (tt0) REVERT: B 383 ASN cc_start: 0.8011 (t0) cc_final: 0.7764 (t0) REVERT: B 394 ARG cc_start: 0.8367 (mtm180) cc_final: 0.8133 (mtm-85) REVERT: B 409 GLU cc_start: 0.7786 (mt-10) cc_final: 0.7426 (mt-10) REVERT: B 425 ILE cc_start: 0.7457 (OUTLIER) cc_final: 0.7095 (tp) REVERT: B 432 LEU cc_start: 0.8510 (tp) cc_final: 0.8147 (tp) REVERT: B 441 TRP cc_start: 0.7609 (OUTLIER) cc_final: 0.6849 (t60) REVERT: B 453 ARG cc_start: 0.8155 (ttt180) cc_final: 0.7820 (ttt90) REVERT: B 549 ASN cc_start: 0.7328 (m-40) cc_final: 0.6924 (m-40) REVERT: B 608 ASN cc_start: 0.8903 (t0) cc_final: 0.8540 (t0) REVERT: C 61 ARG cc_start: 0.8133 (mtm-85) cc_final: 0.7842 (mtm110) REVERT: C 101 SER cc_start: 0.7876 (m) cc_final: 0.7311 (t) REVERT: C 125 PHE cc_start: 0.7714 (t80) cc_final: 0.7505 (t80) REVERT: C 152 GLU cc_start: 0.7793 (mm-30) cc_final: 0.7009 (mp0) REVERT: C 158 TRP cc_start: 0.8444 (t-100) cc_final: 0.8237 (t-100) REVERT: C 160 ARG cc_start: 0.7313 (ttp80) cc_final: 0.6936 (tpt90) REVERT: C 166 GLU cc_start: 0.8129 (mt-10) cc_final: 0.7390 (mt-10) REVERT: C 170 GLN cc_start: 0.8171 (tm-30) cc_final: 0.7751 (tm-30) REVERT: C 179 MET cc_start: 0.7625 (ptp) cc_final: 0.7276 (ptp) REVERT: C 184 LYS cc_start: 0.8910 (mmmt) cc_final: 0.8360 (mmmt) REVERT: C 199 ARG cc_start: 0.7759 (mtp180) cc_final: 0.7015 (mtp-110) REVERT: C 255 ARG cc_start: 0.8025 (ttp80) cc_final: 0.7770 (ttp80) REVERT: C 326 ASN cc_start: 0.7914 (m-40) cc_final: 0.7467 (m-40) REVERT: C 328 LYS cc_start: 0.8285 (mttt) cc_final: 0.7855 (mttt) REVERT: C 351 ASN cc_start: 0.8791 (t0) cc_final: 0.8465 (t0) REVERT: C 363 TRP cc_start: 0.7695 (t60) cc_final: 0.7230 (t60) REVERT: C 375 GLU cc_start: 0.8446 (mm-30) cc_final: 0.8229 (mm-30) REVERT: C 383 ASN cc_start: 0.7467 (m110) cc_final: 0.7121 (m110) REVERT: C 406 ARG cc_start: 0.8282 (mpp-170) cc_final: 0.7968 (mtm-85) REVERT: C 427 GLU cc_start: 0.8271 (tp30) cc_final: 0.7990 (tp30) REVERT: C 474 TRP cc_start: 0.8443 (m100) cc_final: 0.7501 (m100) REVERT: C 492 GLN cc_start: 0.7578 (OUTLIER) cc_final: 0.6731 (mm-40) REVERT: C 495 ARG cc_start: 0.7659 (tmt170) cc_final: 0.7355 (tmt-80) REVERT: C 510 ILE cc_start: 0.8554 (mm) cc_final: 0.8152 (mm) REVERT: C 514 ILE cc_start: 0.8067 (mm) cc_final: 0.7777 (mm) REVERT: C 519 GLN cc_start: 0.8161 (mt0) cc_final: 0.7872 (mt0) REVERT: C 537 TYR cc_start: 0.8557 (t80) cc_final: 0.8304 (t80) REVERT: C 544 LYS cc_start: 0.8569 (tmmt) cc_final: 0.8334 (tmmt) REVERT: C 554 THR cc_start: 0.7982 (m) cc_final: 0.7579 (t) REVERT: C 584 ASP cc_start: 0.7266 (m-30) cc_final: 0.6623 (m-30) REVERT: C 607 LYS cc_start: 0.7917 (tptt) cc_final: 0.7463 (tptt) REVERT: C 608 ASN cc_start: 0.8814 (t0) cc_final: 0.8058 (t0) REVERT: C 625 SER cc_start: 0.8601 (p) cc_final: 0.8381 (t) REVERT: D 61 ARG cc_start: 0.8290 (mtm110) cc_final: 0.7528 (mtm110) REVERT: D 69 ILE cc_start: 0.8600 (mm) cc_final: 0.8347 (tp) REVERT: D 79 ARG cc_start: 0.7642 (ptt90) cc_final: 0.7021 (ptt90) REVERT: D 125 PHE cc_start: 0.7848 (t80) cc_final: 0.7597 (t80) REVERT: D 219 LEU cc_start: 0.7940 (mt) cc_final: 0.7643 (mt) REVERT: D 223 GLU cc_start: 0.6944 (tm-30) cc_final: 0.6302 (tm-30) REVERT: D 234 GLU cc_start: 0.6875 (tm-30) cc_final: 0.6540 (tm-30) REVERT: D 240 ARG cc_start: 0.7889 (ttp-110) cc_final: 0.7634 (ttp-110) REVERT: D 265 ARG cc_start: 0.7333 (mtt180) cc_final: 0.7029 (mtt90) REVERT: D 290 LEU cc_start: 0.8522 (tp) cc_final: 0.8316 (tt) REVERT: D 295 LEU cc_start: 0.7894 (mt) cc_final: 0.7670 (mm) REVERT: D 305 VAL cc_start: 0.8541 (t) cc_final: 0.8090 (p) REVERT: D 326 ASN cc_start: 0.7794 (m-40) cc_final: 0.7410 (m-40) REVERT: D 347 ASN cc_start: 0.7713 (m-40) cc_final: 0.7401 (m-40) REVERT: D 380 GLU cc_start: 0.7816 (tt0) cc_final: 0.7369 (tm-30) REVERT: D 383 ASN cc_start: 0.7983 (m110) cc_final: 0.7459 (m110) REVERT: D 400 ARG cc_start: 0.7676 (ptp-170) cc_final: 0.7401 (ttp80) REVERT: D 406 ARG cc_start: 0.8299 (mpp-170) cc_final: 0.7885 (mtm-85) REVERT: D 431 ASP cc_start: 0.8526 (t0) cc_final: 0.8007 (t0) REVERT: D 432 LEU cc_start: 0.8802 (tp) cc_final: 0.8409 (mt) REVERT: D 484 TYR cc_start: 0.8348 (m-80) cc_final: 0.7783 (m-10) REVERT: D 499 ASP cc_start: 0.7435 (p0) cc_final: 0.6960 (p0) REVERT: D 549 ASN cc_start: 0.7313 (m-40) cc_final: 0.6995 (m-40) REVERT: D 608 ASN cc_start: 0.8817 (t0) cc_final: 0.8421 (t0) REVERT: E 61 ARG cc_start: 0.8323 (mtm-85) cc_final: 0.7805 (mtm110) REVERT: E 69 ILE cc_start: 0.8757 (mm) cc_final: 0.8491 (tp) REVERT: E 101 SER cc_start: 0.7956 (m) cc_final: 0.7375 (t) REVERT: E 125 PHE cc_start: 0.7886 (t80) cc_final: 0.7623 (t80) REVERT: E 170 GLN cc_start: 0.8057 (tm-30) cc_final: 0.7568 (pp30) REVERT: E 179 MET cc_start: 0.7643 (ptp) cc_final: 0.7235 (ptp) REVERT: E 184 LYS cc_start: 0.8956 (mmmt) cc_final: 0.8646 (mmmt) REVERT: E 197 TYR cc_start: 0.7422 (t80) cc_final: 0.7058 (t80) REVERT: E 199 ARG cc_start: 0.7805 (mtp180) cc_final: 0.7228 (mtp180) REVERT: E 240 ARG cc_start: 0.7779 (OUTLIER) cc_final: 0.7415 (ptt180) REVERT: E 316 GLU cc_start: 0.7342 (mm-30) cc_final: 0.7069 (mm-30) REVERT: E 326 ASN cc_start: 0.7933 (m-40) cc_final: 0.7504 (m-40) REVERT: E 328 LYS cc_start: 0.8205 (mttt) cc_final: 0.7734 (mttt) REVERT: E 351 ASN cc_start: 0.8706 (t0) cc_final: 0.8382 (t0) REVERT: E 363 TRP cc_start: 0.7698 (t60) cc_final: 0.7368 (t60) REVERT: E 394 ARG cc_start: 0.7861 (mtp180) cc_final: 0.7546 (mtm180) REVERT: E 400 ARG cc_start: 0.7659 (ptp-170) cc_final: 0.7284 (ttp80) REVERT: E 406 ARG cc_start: 0.8248 (mpp-170) cc_final: 0.7874 (mtm-85) REVERT: E 409 GLU cc_start: 0.8375 (mt-10) cc_final: 0.8169 (mt-10) REVERT: E 427 GLU cc_start: 0.8251 (tp30) cc_final: 0.7737 (tp30) REVERT: E 432 LEU cc_start: 0.8592 (tp) cc_final: 0.8318 (mt) REVERT: E 453 ARG cc_start: 0.7971 (ttt180) cc_final: 0.7660 (ttt90) REVERT: E 470 LYS cc_start: 0.8355 (mttt) cc_final: 0.8058 (mttt) REVERT: E 474 TRP cc_start: 0.8364 (m100) cc_final: 0.7543 (m100) REVERT: E 486 MET cc_start: 0.7986 (mtp) cc_final: 0.7694 (mtp) REVERT: E 496 THR cc_start: 0.8020 (m) cc_final: 0.7791 (p) REVERT: E 510 ILE cc_start: 0.8517 (mm) cc_final: 0.8039 (mm) REVERT: E 544 LYS cc_start: 0.8532 (tmmt) cc_final: 0.8253 (tmmt) REVERT: E 550 ASN cc_start: 0.8443 (t0) cc_final: 0.7862 (t0) REVERT: E 584 ASP cc_start: 0.7300 (m-30) cc_final: 0.6966 (m-30) REVERT: E 607 LYS cc_start: 0.7859 (tptt) cc_final: 0.7457 (tptt) REVERT: E 608 ASN cc_start: 0.8697 (t0) cc_final: 0.7978 (t0) REVERT: F 79 ARG cc_start: 0.7623 (ptt90) cc_final: 0.6883 (ttp-110) REVERT: F 152 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7579 (mm-30) REVERT: F 184 LYS cc_start: 0.8744 (mmmt) cc_final: 0.8524 (mmmt) REVERT: F 199 ARG cc_start: 0.7805 (mtp180) cc_final: 0.7297 (mtp180) REVERT: F 240 ARG cc_start: 0.7853 (OUTLIER) cc_final: 0.7596 (ttp-110) REVERT: F 255 ARG cc_start: 0.7861 (ttp80) cc_final: 0.7350 (ttp80) REVERT: F 265 ARG cc_start: 0.7252 (mtt180) cc_final: 0.6995 (mtt90) REVERT: F 304 ILE cc_start: 0.7288 (mt) cc_final: 0.7003 (mp) REVERT: F 326 ASN cc_start: 0.7848 (m-40) cc_final: 0.7370 (m-40) REVERT: F 328 LYS cc_start: 0.8403 (mttt) cc_final: 0.7922 (mttt) REVERT: F 332 LEU cc_start: 0.8316 (mm) cc_final: 0.8061 (mp) REVERT: F 347 ASN cc_start: 0.7715 (m-40) cc_final: 0.7316 (m-40) REVERT: F 363 TRP cc_start: 0.7583 (t60) cc_final: 0.7319 (t60) REVERT: F 374 ARG cc_start: 0.8112 (ttt180) cc_final: 0.7711 (ttt-90) REVERT: F 383 ASN cc_start: 0.7725 (m110) cc_final: 0.7229 (m110) REVERT: F 406 ARG cc_start: 0.8202 (mpp-170) cc_final: 0.7355 (mtm-85) REVERT: F 409 GLU cc_start: 0.8272 (mp0) cc_final: 0.7788 (mt-10) REVERT: F 435 GLN cc_start: 0.7422 (mp10) cc_final: 0.7148 (mm-40) REVERT: F 453 ARG cc_start: 0.8218 (ttt180) cc_final: 0.7761 (ttt90) REVERT: F 467 GLN cc_start: 0.8458 (mt0) cc_final: 0.7603 (pm20) REVERT: F 469 ASP cc_start: 0.8157 (p0) cc_final: 0.7938 (p0) REVERT: F 474 TRP cc_start: 0.8318 (m100) cc_final: 0.7174 (m100) REVERT: F 499 ASP cc_start: 0.7329 (p0) cc_final: 0.6891 (p0) REVERT: F 502 GLN cc_start: 0.8192 (tp40) cc_final: 0.7840 (tp40) REVERT: F 508 TYR cc_start: 0.7975 (m-80) cc_final: 0.7261 (m-80) REVERT: F 541 VAL cc_start: 0.8889 (t) cc_final: 0.8613 (t) REVERT: F 544 LYS cc_start: 0.8525 (tmmt) cc_final: 0.8302 (tmmt) REVERT: F 549 ASN cc_start: 0.7336 (m-40) cc_final: 0.6920 (m-40) REVERT: F 601 ARG cc_start: 0.7444 (mpt-90) cc_final: 0.7202 (mpt-90) REVERT: F 607 LYS cc_start: 0.7984 (tptt) cc_final: 0.7539 (tptt) REVERT: F 608 ASN cc_start: 0.8716 (t0) cc_final: 0.8015 (t0) REVERT: G 67 HIS cc_start: 0.8401 (t-90) cc_final: 0.7780 (t70) REVERT: G 101 SER cc_start: 0.7608 (m) cc_final: 0.7163 (t) REVERT: G 119 GLU cc_start: 0.7186 (pm20) cc_final: 0.6263 (pm20) REVERT: G 179 MET cc_start: 0.7632 (ptp) cc_final: 0.7338 (ptp) REVERT: G 188 ASP cc_start: 0.7481 (p0) cc_final: 0.7134 (p0) REVERT: G 285 ARG cc_start: 0.7592 (mtp180) cc_final: 0.7259 (ttp-170) REVERT: G 326 ASN cc_start: 0.8036 (m-40) cc_final: 0.7607 (m-40) REVERT: G 328 LYS cc_start: 0.8251 (mttt) cc_final: 0.7968 (mttt) REVERT: G 329 ARG cc_start: 0.8009 (ptt180) cc_final: 0.6164 (tmm160) REVERT: G 351 ASN cc_start: 0.8715 (t0) cc_final: 0.8443 (t0) REVERT: G 363 TRP cc_start: 0.7774 (t60) cc_final: 0.7321 (t60) REVERT: G 381 LEU cc_start: 0.8898 (tp) cc_final: 0.8550 (tp) REVERT: G 383 ASN cc_start: 0.7320 (m110) cc_final: 0.6807 (m110) REVERT: G 386 GLN cc_start: 0.8378 (OUTLIER) cc_final: 0.8162 (tt0) REVERT: G 406 ARG cc_start: 0.8421 (mpp-170) cc_final: 0.7982 (mtm-85) REVERT: G 409 GLU cc_start: 0.8339 (mt-10) cc_final: 0.8104 (mt-10) REVERT: G 427 GLU cc_start: 0.8146 (tp30) cc_final: 0.7642 (tp30) REVERT: G 453 ARG cc_start: 0.8160 (ttt180) cc_final: 0.7957 (ttt90) REVERT: G 458 GLN cc_start: 0.8194 (mt0) cc_final: 0.7229 (mt0) REVERT: G 461 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7148 (mt-10) REVERT: G 467 GLN cc_start: 0.8263 (mt0) cc_final: 0.7864 (mp10) REVERT: G 474 TRP cc_start: 0.8384 (m100) cc_final: 0.7715 (m100) REVERT: G 479 GLU cc_start: 0.7063 (tt0) cc_final: 0.6852 (tt0) REVERT: G 495 ARG cc_start: 0.7636 (tmt170) cc_final: 0.7343 (tmt170) REVERT: G 497 VAL cc_start: 0.8418 (t) cc_final: 0.8154 (p) REVERT: G 499 ASP cc_start: 0.7622 (p0) cc_final: 0.6340 (p0) REVERT: G 508 TYR cc_start: 0.7336 (m-10) cc_final: 0.7102 (m-10) REVERT: G 510 ILE cc_start: 0.8471 (mm) cc_final: 0.8077 (mm) REVERT: G 514 ILE cc_start: 0.8324 (mm) cc_final: 0.8037 (mm) REVERT: G 544 LYS cc_start: 0.8591 (tmmt) cc_final: 0.8328 (tmmt) REVERT: G 554 THR cc_start: 0.7937 (m) cc_final: 0.7672 (t) REVERT: G 607 LYS cc_start: 0.7937 (tptt) cc_final: 0.7631 (tptt) REVERT: G 608 ASN cc_start: 0.8757 (t0) cc_final: 0.8037 (t0) REVERT: H 69 ILE cc_start: 0.8633 (mm) cc_final: 0.8255 (tp) REVERT: H 79 ARG cc_start: 0.7492 (ptm-80) cc_final: 0.7269 (ptm-80) REVERT: H 128 SER cc_start: 0.7778 (t) cc_final: 0.7423 (p) REVERT: H 158 TRP cc_start: 0.8501 (t-100) cc_final: 0.8047 (t-100) REVERT: H 184 LYS cc_start: 0.8770 (mmmt) cc_final: 0.8426 (mmmt) REVERT: H 199 ARG cc_start: 0.7828 (mtp180) cc_final: 0.7501 (mtp180) REVERT: H 223 GLU cc_start: 0.7029 (tm-30) cc_final: 0.6331 (tm-30) REVERT: H 248 PHE cc_start: 0.7193 (t80) cc_final: 0.6880 (t80) REVERT: H 305 VAL cc_start: 0.8518 (t) cc_final: 0.8161 (m) REVERT: H 316 GLU cc_start: 0.7095 (mt-10) cc_final: 0.6733 (mt-10) REVERT: H 326 ASN cc_start: 0.7881 (m-40) cc_final: 0.7416 (m-40) REVERT: H 328 LYS cc_start: 0.8384 (mttt) cc_final: 0.8051 (mttt) REVERT: H 332 LEU cc_start: 0.8345 (mm) cc_final: 0.8022 (mp) REVERT: H 380 GLU cc_start: 0.7902 (tt0) cc_final: 0.7691 (tt0) REVERT: H 383 ASN cc_start: 0.7820 (m110) cc_final: 0.7301 (m110) REVERT: H 405 HIS cc_start: 0.7225 (t70) cc_final: 0.6879 (t-90) REVERT: H 406 ARG cc_start: 0.8349 (mpp-170) cc_final: 0.7991 (mpp-170) REVERT: H 425 ILE cc_start: 0.7325 (tp) cc_final: 0.7003 (tp) REVERT: H 453 ARG cc_start: 0.8288 (ttt180) cc_final: 0.7908 (ttt90) REVERT: H 474 TRP cc_start: 0.8399 (m100) cc_final: 0.7232 (m100) REVERT: H 484 TYR cc_start: 0.8211 (m-80) cc_final: 0.7918 (m-10) REVERT: H 499 ASP cc_start: 0.7466 (p0) cc_final: 0.6954 (p0) REVERT: H 508 TYR cc_start: 0.7850 (m-10) cc_final: 0.7480 (m-80) REVERT: H 544 LYS cc_start: 0.8612 (tmmt) cc_final: 0.8408 (tmmt) REVERT: H 549 ASN cc_start: 0.7305 (m-40) cc_final: 0.7012 (m-40) REVERT: H 590 GLN cc_start: 0.7856 (pm20) cc_final: 0.7600 (pm20) REVERT: H 608 ASN cc_start: 0.8899 (t0) cc_final: 0.8660 (t0) outliers start: 106 outliers final: 93 residues processed: 1217 average time/residue: 0.2375 time to fit residues: 441.5269 Evaluate side-chains 1242 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 1142 time to evaluate : 1.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 238 ILE Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 298 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 376 GLU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 469 ASP Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 521 MET Chi-restraints excluded: chain A residue 602 TYR Chi-restraints excluded: chain B residue 67 HIS Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 425 ILE Chi-restraints excluded: chain B residue 441 TRP Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain C residue 103 PHE Chi-restraints excluded: chain C residue 266 GLU Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 304 ILE Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 384 VAL Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 411 THR Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 455 MET Chi-restraints excluded: chain C residue 467 GLN Chi-restraints excluded: chain C residue 492 GLN Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain D residue 114 MET Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 364 HIS Chi-restraints excluded: chain D residue 381 LEU Chi-restraints excluded: chain D residue 384 VAL Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 162 ILE Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 264 SER Chi-restraints excluded: chain E residue 266 GLU Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 367 ILE Chi-restraints excluded: chain E residue 384 VAL Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 455 MET Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 247 LEU Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 441 TRP Chi-restraints excluded: chain F residue 486 MET Chi-restraints excluded: chain F residue 518 LEU Chi-restraints excluded: chain F residue 538 ILE Chi-restraints excluded: chain F residue 605 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 314 SER Chi-restraints excluded: chain G residue 338 GLN Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 367 ILE Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 384 VAL Chi-restraints excluded: chain G residue 386 GLN Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 67 HIS Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 209 optimal weight: 0.6980 chunk 55 optimal weight: 0.7980 chunk 152 optimal weight: 0.9990 chunk 56 optimal weight: 1.9990 chunk 227 optimal weight: 0.0970 chunk 176 optimal weight: 0.7980 chunk 297 optimal weight: 0.9980 chunk 350 optimal weight: 1.9990 chunk 115 optimal weight: 0.6980 chunk 316 optimal weight: 0.2980 chunk 160 optimal weight: 0.5980 overall best weight: 0.4778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 HIS ** A 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 492 GLN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 67 HIS ** D 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 67 HIS E 338 GLN ** E 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 458 GLN E 550 ASN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 67 HIS F 458 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 386 GLN ** G 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3812 r_free = 0.3812 target = 0.140193 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3425 r_free = 0.3425 target = 0.113696 restraints weight = 59118.766| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.117892 restraints weight = 30256.946| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3532 r_free = 0.3532 target = 0.120789 restraints weight = 19414.581| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3556 r_free = 0.3556 target = 0.122487 restraints weight = 14355.708| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.123454 restraints weight = 11860.994| |-----------------------------------------------------------------------------| r_work (final): 0.3568 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7250 moved from start: 0.4197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 33757 Z= 0.149 Angle : 0.693 12.907 45697 Z= 0.360 Chirality : 0.045 0.208 5059 Planarity : 0.005 0.058 5909 Dihedral : 5.218 59.214 4519 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 13.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.74 % Favored : 94.26 % Rotamer: Outliers : 2.77 % Allowed : 21.80 % Favored : 75.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % 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 are not related in a simple way. whole: -0.51 (0.14), residues: 4004 helix: 0.54 (0.13), residues: 1475 sheet: -0.54 (0.18), residues: 912 loop : -0.92 (0.16), residues: 1617 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG E 255 TYR 0.049 0.002 TYR C 484 PHE 0.026 0.001 PHE F 206 TRP 0.048 0.002 TRP B 441 HIS 0.007 0.001 HIS C 67 Details of bonding type rmsd covalent geometry : bond 0.00335 (33757) covalent geometry : angle 0.69334 (45697) hydrogen bonds : bond 0.03471 ( 1389) hydrogen bonds : angle 5.82395 ( 3813) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8066.74 seconds wall clock time: 138 minutes 49.25 seconds (8329.25 seconds total)