Starting phenix.real_space_refine on Sat Jun 28 14:45:23 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7t8b_25743/06_2025/7t8b_25743.cif Found real_map, /net/cci-nas-00/data/ceres_data/7t8b_25743/06_2025/7t8b_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_25743/06_2025/7t8b_25743.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7t8b_25743/06_2025/7t8b_25743.map" model { file = "/net/cci-nas-00/data/ceres_data/7t8b_25743/06_2025/7t8b_25743.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7t8b_25743/06_2025/7t8b_25743.cif" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.025 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): 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/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: 19.63, per 1000 atoms: 0.59 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: 8.31 Conformation dependent library (CDL) restraints added in 4.0 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: 4.96 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: 19.88 Time building geometry restraints manager: 9.79 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: 4.820 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: 0.050 Extract box with map and model: 1.340 Check model and map are aligned: 0.240 Set scattering table: 0.300 Process input model: 81.020 Find NCS groups from input model: 2.360 Set up NCS constraints: 0.220 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: 0.030 Load rotamer database and sin/cos tables:3.610 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 93.990 ------------------------------------------------------------------------------- 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 : 7.91 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (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 TRP 0.005 0.001 TRP A 158 HIS 0.003 0.000 HIS G 503 PHE 0.009 0.001 PHE H 111 TYR 0.005 0.001 TYR C 428 ARG 0.002 0.000 ARG E 334 Details of bonding type rmsd hydrogen bonds : bond 0.26876 ( 1389) hydrogen bonds : angle 8.59953 ( 3813) covalent geometry : bond 0.00159 (33757) covalent geometry : angle 0.46561 (45697) *********************** 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 : 3.885 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: 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: 0.7253 (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: 0.7897 (ptp) cc_final: 0.7583 (ptp) REVERT: A 180 PHE cc_start: 0.7578 (m-80) cc_final: 0.7337 (m-80) REVERT: A 199 ARG cc_start: 0.7649 (mtp180) cc_final: 0.7239 (mtp180) REVERT: A 234 GLU cc_start: 0.7211 (tt0) cc_final: 0.6934 (tt0) REVERT: A 290 LEU cc_start: 0.8215 (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: 0.8398 (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: 0.7077 (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 458 GLN cc_start: 0.7802 (mt0) cc_final: 0.7602 (mt0) REVERT: A 474 TRP cc_start: 0.8661 (m100) cc_final: 0.7647 (m100) REVERT: A 486 MET cc_start: 0.7949 (mtp) cc_final: 0.7705 (mtp) REVERT: A 496 THR cc_start: 0.8130 (m) cc_final: 0.7846 (p) REVERT: A 510 ILE cc_start: 0.8579 (mm) cc_final: 0.8203 (mm) REVERT: A 519 GLN cc_start: 0.7489 (mt0) cc_final: 0.7246 (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: 0.8036 (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: 0.7140 (m170) REVERT: B 69 ILE cc_start: 0.8034 (mm) cc_final: 0.7710 (tp) REVERT: B 113 CYS cc_start: 0.7298 (t) cc_final: 0.6776 (t) REVERT: B 119 GLU cc_start: 0.6749 (pm20) cc_final: 0.6131 (pm20) REVERT: B 128 SER cc_start: 0.7017 (t) cc_final: 0.6808 (p) REVERT: B 158 TRP cc_start: 0.8194 (t-100) cc_final: 0.7701 (t-100) REVERT: B 184 LYS cc_start: 0.8656 (mmmt) cc_final: 0.8410 (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: 0.6617 (tt0) REVERT: B 261 VAL cc_start: 0.8638 (OUTLIER) cc_final: 0.8366 (m) REVERT: B 295 LEU cc_start: 0.8030 (mt) cc_final: 0.7780 (mm) REVERT: B 310 ASP cc_start: 0.6241 (m-30) cc_final: 0.5939 (m-30) REVERT: B 312 LEU cc_start: 0.7955 (tt) cc_final: 0.7408 (tp) REVERT: B 324 LYS cc_start: 0.8162 (mttt) cc_final: 0.7894 (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: 0.7807 (ptp-110) cc_final: 0.7385 (mtm180) REVERT: B 350 PHE cc_start: 0.8170 (m-80) cc_final: 0.7934 (m-80) REVERT: B 351 ASN cc_start: 0.8604 (t0) cc_final: 0.8388 (t160) REVERT: B 363 TRP cc_start: 0.7239 (t60) cc_final: 0.6963 (t60) REVERT: B 367 ILE cc_start: 0.8544 (tt) cc_final: 0.8256 (pt) REVERT: B 380 GLU cc_start: 0.7851 (tt0) cc_final: 0.7495 (tt0) REVERT: B 383 ASN cc_start: 0.7727 (m110) cc_final: 0.7116 (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: 0.7398 (mpp-170) REVERT: B 427 GLU cc_start: 0.7667 (tp30) cc_final: 0.6994 (tp30) REVERT: B 432 LEU cc_start: 0.8664 (tp) cc_final: 0.8246 (mt) REVERT: B 453 ARG cc_start: 0.8233 (ttt180) cc_final: 0.7677 (ttt-90) REVERT: B 458 GLN cc_start: 0.7714 (mt0) cc_final: 0.7249 (mt0) REVERT: B 474 TRP cc_start: 0.8713 (m100) cc_final: 0.7736 (m100) REVERT: B 484 TYR cc_start: 0.8331 (m-80) cc_final: 0.7791 (m-10) REVERT: B 496 THR cc_start: 0.8203 (m) cc_final: 0.7864 (p) REVERT: B 497 VAL cc_start: 0.8404 (m) cc_final: 0.8035 (p) REVERT: B 509 ASP cc_start: 0.7427 (m-30) cc_final: 0.7118 (m-30) REVERT: B 515 ILE cc_start: 0.7186 (mt) cc_final: 0.6961 (mt) REVERT: B 541 VAL cc_start: 0.8897 (t) cc_final: 0.8669 (t) REVERT: B 544 LYS cc_start: 0.8819 (tmmt) cc_final: 0.8544 (tmmt) REVERT: B 549 ASN cc_start: 0.7477 (m-40) cc_final: 0.6561 (m-40) REVERT: B 608 ASN cc_start: 0.8770 (t0) cc_final: 0.8363 (t0) REVERT: C 69 ILE cc_start: 0.8402 (mm) cc_final: 0.8073 (tp) REVERT: C 79 ARG cc_start: 0.7660 (ptt90) cc_final: 0.7277 (ttp-110) REVERT: C 101 SER cc_start: 0.7656 (m) cc_final: 0.7331 (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: 0.7621 (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: 0.7218 (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: 0.8024 (m) REVERT: C 273 ASN cc_start: 0.8352 (t0) cc_final: 0.8082 (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: 0.7629 (m-40) cc_final: 0.7260 (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: 0.7875 (mm110) REVERT: C 351 ASN cc_start: 0.8609 (t0) cc_final: 0.8325 (t0) REVERT: C 355 ILE cc_start: 0.8145 (mt) cc_final: 0.7916 (mt) REVERT: C 363 TRP cc_start: 0.7322 (t60) cc_final: 0.6796 (t60) REVERT: C 367 ILE cc_start: 0.8711 (tt) cc_final: 0.8319 (pt) REVERT: C 377 VAL cc_start: 0.8767 (m) cc_final: 0.8565 (p) REVERT: C 383 ASN cc_start: 0.7583 (m110) cc_final: 0.7215 (m110) REVERT: C 400 ARG cc_start: 0.7409 (ptp-170) cc_final: 0.7147 (ttp80) REVERT: C 405 HIS cc_start: 0.6868 (t-90) cc_final: 0.6628 (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: 0.7928 (ttt90) REVERT: C 458 GLN cc_start: 0.7865 (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: 0.7902 (p) 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: 0.8418 (tmmt) REVERT: C 549 ASN cc_start: 0.7579 (m-40) cc_final: 0.6728 (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: 0.7504 (tptt) REVERT: C 608 ASN cc_start: 0.8738 (t0) cc_final: 0.8023 (t0) REVERT: D 61 ARG cc_start: 0.8167 (mtt180) cc_final: 0.7847 (mtt180) REVERT: D 67 HIS cc_start: 0.7482 (m90) cc_final: 0.7223 (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: 0.7121 (t) REVERT: D 113 CYS cc_start: 0.7300 (t) cc_final: 0.6787 (t) REVERT: D 125 PHE cc_start: 0.7929 (t80) cc_final: 0.7646 (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: 0.8034 (t-100) REVERT: D 223 GLU cc_start: 0.7012 (tm-30) cc_final: 0.6361 (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: 0.6558 (ttp-110) REVERT: D 304 ILE cc_start: 0.7009 (mt) cc_final: 0.6771 (mp) REVERT: D 305 VAL cc_start: 0.8405 (t) cc_final: 0.8109 (m) REVERT: D 311 ASP cc_start: 0.6272 (t0) cc_final: 0.5419 (t0) REVERT: D 326 ASN cc_start: 0.7588 (m-40) cc_final: 0.7186 (m-40) REVERT: D 328 LYS cc_start: 0.8264 (mttt) cc_final: 0.7991 (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: 0.7103 (m110) REVERT: D 394 ARG cc_start: 0.8176 (mtt180) cc_final: 0.7828 (ttm170) REVERT: D 400 ARG cc_start: 0.7488 (ptp-170) cc_final: 0.7231 (ttp80) REVERT: D 406 ARG cc_start: 0.7953 (mpp-170) cc_final: 0.7461 (mtm-85) REVERT: D 425 ILE cc_start: 0.7499 (tp) cc_final: 0.7188 (tp) REVERT: D 427 GLU cc_start: 0.7883 (tp30) cc_final: 0.7213 (tp30) REVERT: D 449 VAL cc_start: 0.8830 (p) cc_final: 0.8575 (t) REVERT: D 474 TRP cc_start: 0.8527 (m100) cc_final: 0.7606 (m100) REVERT: D 484 TYR cc_start: 0.8354 (m-80) cc_final: 0.8078 (m-80) REVERT: D 496 THR cc_start: 0.8186 (m) cc_final: 0.7895 (p) REVERT: D 497 VAL cc_start: 0.8392 (m) cc_final: 0.8074 (p) REVERT: D 509 ASP cc_start: 0.7457 (m-30) cc_final: 0.7087 (m-30) REVERT: D 541 VAL cc_start: 0.8904 (t) cc_final: 0.8693 (t) REVERT: D 544 LYS cc_start: 0.8864 (tmmt) cc_final: 0.8656 (tmmt) REVERT: D 549 ASN cc_start: 0.7411 (m-40) cc_final: 0.6775 (m-40) REVERT: D 608 ASN cc_start: 0.8750 (t0) cc_final: 0.8283 (t0) REVERT: E 64 LEU cc_start: 0.8605 (mt) cc_final: 0.8395 (mt) REVERT: E 67 HIS cc_start: 0.8362 (t-90) cc_final: 0.8148 (t70) REVERT: E 69 ILE cc_start: 0.8448 (mm) cc_final: 0.8242 (tp) REVERT: E 101 SER cc_start: 0.7665 (m) cc_final: 0.7431 (t) REVERT: E 113 CYS cc_start: 0.7546 (t) cc_final: 0.7146 (t) REVERT: E 125 PHE cc_start: 0.7984 (t80) cc_final: 0.7642 (t80) REVERT: E 179 MET cc_start: 0.7841 (ptp) cc_final: 0.7425 (ptp) REVERT: E 184 LYS cc_start: 0.8852 (mmmt) cc_final: 0.8627 (mmmt) REVERT: E 234 GLU cc_start: 0.7249 (tt0) cc_final: 0.6969 (tt0) REVERT: E 273 ASN cc_start: 0.8382 (t0) cc_final: 0.8102 (t0) REVERT: E 290 LEU cc_start: 0.8296 (tp) cc_final: 0.7987 (tp) REVERT: E 305 VAL cc_start: 0.8420 (t) cc_final: 0.8119 (m) REVERT: E 314 SER cc_start: 0.8741 (m) cc_final: 0.8508 (p) REVERT: E 326 ASN cc_start: 0.7634 (m-40) cc_final: 0.7211 (m-40) REVERT: E 328 LYS cc_start: 0.8080 (mttt) cc_final: 0.7828 (mttt) REVERT: E 339 GLN cc_start: 0.8012 (mm-40) cc_final: 0.7759 (mm110) REVERT: E 341 ARG cc_start: 0.7796 (ptp-110) cc_final: 0.7489 (mtm-85) REVERT: E 351 ASN cc_start: 0.8576 (t0) cc_final: 0.8064 (t0) REVERT: E 363 TRP cc_start: 0.7361 (t60) cc_final: 0.6840 (t60) REVERT: E 367 ILE cc_start: 0.8683 (tt) cc_final: 0.8338 (pt) REVERT: E 383 ASN cc_start: 0.7513 (m110) cc_final: 0.7161 (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: 0.7291 (tp30) REVERT: E 432 LEU cc_start: 0.8561 (tp) cc_final: 0.8345 (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: 0.7755 (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: 0.7728 (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: 0.8061 (mm) REVERT: E 516 ASP cc_start: 0.7233 (t70) cc_final: 0.6974 (t70) REVERT: E 544 LYS cc_start: 0.8750 (tmmt) cc_final: 0.8465 (tmmt) REVERT: E 550 ASN cc_start: 0.8457 (t0) cc_final: 0.8023 (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: 0.7998 (t0) REVERT: F 67 HIS cc_start: 0.7645 (m90) cc_final: 0.7428 (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: 0.7229 (t) REVERT: F 106 LYS cc_start: 0.8429 (tttt) cc_final: 0.8060 (tttt) REVERT: F 113 CYS cc_start: 0.7586 (t) cc_final: 0.7224 (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: 0.7043 (tm-30) cc_final: 0.6224 (tm-30) REVERT: F 234 GLU cc_start: 0.7168 (tt0) cc_final: 0.6558 (tt0) REVERT: F 311 ASP cc_start: 0.6311 (t0) cc_final: 0.5446 (t0) REVERT: F 326 ASN cc_start: 0.7693 (m-40) cc_final: 0.7248 (m-40) REVERT: F 328 LYS cc_start: 0.8283 (mttt) cc_final: 0.7854 (mttt) REVERT: F 350 PHE cc_start: 0.8002 (m-80) cc_final: 0.7599 (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: 0.7170 (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: 0.8460 (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: 0.8008 (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: 0.7479 (ttt180) REVERT: F 496 THR cc_start: 0.8042 (m) cc_final: 0.7740 (p) REVERT: F 497 VAL cc_start: 0.8263 (m) cc_final: 0.8015 (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: 0.6529 (m-40) REVERT: F 550 ASN cc_start: 0.8507 (t0) cc_final: 0.8269 (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: 0.7911 (t70) REVERT: G 69 ILE cc_start: 0.8583 (mm) cc_final: 0.8289 (tp) REVERT: G 101 SER cc_start: 0.7585 (m) cc_final: 0.7308 (t) REVERT: G 113 CYS cc_start: 0.7382 (t) cc_final: 0.6915 (t) REVERT: G 119 GLU cc_start: 0.6731 (pm20) cc_final: 0.5797 (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: 0.7387 (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: 0.6739 (mtt180) REVERT: G 273 ASN cc_start: 0.8433 (t0) cc_final: 0.8208 (t0) REVERT: G 290 LEU cc_start: 0.8209 (tp) cc_final: 0.7889 (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: 0.7312 (ptt90) REVERT: G 351 ASN cc_start: 0.8629 (t0) cc_final: 0.8305 (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: 0.8278 (pt) REVERT: G 383 ASN cc_start: 0.7594 (m110) cc_final: 0.7114 (m110) REVERT: G 406 ARG cc_start: 0.8029 (mpp-170) cc_final: 0.7563 (mtm-85) REVERT: G 438 ASN cc_start: 0.8594 (OUTLIER) cc_final: 0.8363 (m-40) REVERT: G 449 VAL cc_start: 0.8790 (p) cc_final: 0.8396 (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: 0.8096 (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: 0.8437 (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: 0.7693 (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: 0.7721 (tp) REVERT: H 101 SER cc_start: 0.7751 (m) cc_final: 0.7450 (t) REVERT: H 113 CYS cc_start: 0.7503 (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: 0.8325 (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: 0.6854 (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: 0.8866 (mttt) REVERT: H 326 ASN cc_start: 0.7606 (m-40) cc_final: 0.7124 (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: 0.7578 (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: 0.7443 (tt0) REVERT: H 383 ASN cc_start: 0.7663 (m110) cc_final: 0.7045 (m110) REVERT: H 413 PHE cc_start: 0.6608 (t80) cc_final: 0.6407 (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: 0.8644 (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: 0.7844 (p) REVERT: H 497 VAL cc_start: 0.8308 (m) cc_final: 0.8056 (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: 0.6594 (m-40) REVERT: H 608 ASN cc_start: 0.8860 (t0) cc_final: 0.8520 (t0) outliers start: 50 outliers final: 34 residues processed: 1496 average time/residue: 0.5468 time to fit residues: 1229.4375 Evaluate side-chains 1326 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 1288 time to evaluate : 3.562 ------------------------------------------------------------------------------- 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 344 optimal weight: 0.3980 chunk 309 optimal weight: 0.3980 chunk 171 optimal weight: 0.6980 chunk 105 optimal weight: 2.9990 chunk 208 optimal weight: 6.9990 chunk 165 optimal weight: 2.9990 chunk 319 optimal weight: 4.9990 chunk 123 optimal weight: 1.9990 chunk 194 optimal weight: 2.9990 chunk 238 optimal weight: 0.5980 chunk 370 optimal weight: 2.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 399 ASN ** B 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 399 ASN ** C 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 75 HIS D 273 ASN D 399 ASN D 535 GLN E 75 HIS E 399 ASN ** E 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 H 372 GLN ** H 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 622 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3823 r_free = 0.3823 target = 0.140063 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.113817 restraints weight = 59213.368| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3490 r_free = 0.3490 target = 0.118023 restraints weight = 30055.830| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3535 r_free = 0.3535 target = 0.120962 restraints weight = 19243.343| |-----------------------------------------------------------------------------| r_work (final): 0.3527 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7286 moved from start: 0.2530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 33757 Z= 0.176 Angle : 0.641 8.242 45697 Z= 0.333 Chirality : 0.045 0.220 5059 Planarity : 0.005 0.076 5909 Dihedral : 5.111 58.303 4549 Min Nonbonded Distance : 2.370 Molprobity Statistics. All-atom Clashscore : 11.61 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.52 % Favored : 94.31 % Rotamer: Outliers : 3.07 % Allowed : 11.88 % Favored : 85.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.37 (0.14), residues: 4004 helix: 0.50 (0.13), residues: 1488 sheet: -0.22 (0.18), residues: 912 loop : -0.85 (0.16), residues: 1604 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 441 HIS 0.005 0.001 HIS A 67 PHE 0.020 0.002 PHE F 542 TYR 0.017 0.002 TYR E 537 ARG 0.013 0.001 ARG B 160 Details of bonding type rmsd hydrogen bonds : bond 0.04951 ( 1389) hydrogen bonds : angle 6.39883 ( 3813) covalent geometry : bond 0.00372 (33757) covalent geometry : angle 0.64145 (45697) *********************** 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 1440 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 1330 time to evaluate : 3.698 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: 0.7896 (mtt180) cc_final: 0.7471 (mtt180) REVERT: A 67 HIS cc_start: 0.8103 (OUTLIER) cc_final: 0.7725 (m90) REVERT: A 69 ILE cc_start: 0.8519 (mm) cc_final: 0.8068 (tp) REVERT: A 101 SER cc_start: 0.7617 (m) cc_final: 0.7274 (t) REVERT: A 113 CYS cc_start: 0.7537 (t) cc_final: 0.7063 (t) REVERT: A 125 PHE cc_start: 0.7886 (t80) cc_final: 0.7636 (t80) REVERT: A 155 ARG cc_start: 0.8526 (mtm-85) cc_final: 0.8318 (ptp90) REVERT: A 179 MET cc_start: 0.7681 (ptp) cc_final: 0.7311 (ptp) REVERT: A 180 PHE cc_start: 0.7760 (m-80) cc_final: 0.7526 (m-80) REVERT: A 184 LYS cc_start: 0.8734 (mmmt) cc_final: 0.8131 (mmmt) REVERT: A 199 ARG cc_start: 0.7971 (mtp180) cc_final: 0.7411 (mtp180) REVERT: A 223 GLU cc_start: 0.6774 (tm-30) cc_final: 0.5963 (tm-30) REVERT: A 234 GLU cc_start: 0.6929 (tt0) cc_final: 0.6489 (tt0) REVERT: A 240 ARG cc_start: 0.7657 (ptt180) cc_final: 0.7434 (ptt180) REVERT: A 285 ARG cc_start: 0.7425 (mtp180) cc_final: 0.7217 (ttm110) REVERT: A 320 LEU cc_start: 0.8855 (OUTLIER) cc_final: 0.8593 (mm) REVERT: A 329 ARG cc_start: 0.7970 (ptt180) cc_final: 0.7712 (ptt90) REVERT: A 344 GLU cc_start: 0.7725 (tt0) cc_final: 0.7425 (tt0) REVERT: A 351 ASN cc_start: 0.8645 (t0) cc_final: 0.8302 (t0) REVERT: A 363 TRP cc_start: 0.7595 (t60) cc_final: 0.7067 (t60) REVERT: A 367 ILE cc_start: 0.8769 (tt) cc_final: 0.8460 (pt) REVERT: A 383 ASN cc_start: 0.7140 (m110) cc_final: 0.6891 (m110) REVERT: A 394 ARG cc_start: 0.8549 (mtm-85) cc_final: 0.8318 (mtm-85) REVERT: A 406 ARG cc_start: 0.8213 (mpp-170) cc_final: 0.7415 (mtm-85) REVERT: A 409 GLU cc_start: 0.8178 (mt-10) cc_final: 0.7466 (pt0) REVERT: A 428 TYR cc_start: 0.7892 (t80) cc_final: 0.7668 (t80) REVERT: A 449 VAL cc_start: 0.8753 (p) cc_final: 0.8354 (t) REVERT: A 453 ARG cc_start: 0.8204 (ttt180) cc_final: 0.7977 (ttt90) REVERT: A 467 GLN cc_start: 0.7993 (mt0) cc_final: 0.7532 (mt0) REVERT: A 486 MET cc_start: 0.8082 (mtp) cc_final: 0.7881 (mtp) REVERT: A 492 GLN cc_start: 0.7775 (mt0) cc_final: 0.7330 (mt0) REVERT: A 502 GLN cc_start: 0.8167 (tp40) cc_final: 0.7767 (tp-100) REVERT: A 510 ILE cc_start: 0.8606 (mm) cc_final: 0.8266 (mm) REVERT: A 519 GLN cc_start: 0.7792 (mt0) cc_final: 0.7472 (mt0) REVERT: A 544 LYS cc_start: 0.8588 (tmmt) cc_final: 0.8276 (tmmt) REVERT: A 550 ASN cc_start: 0.8251 (t0) cc_final: 0.8016 (t0) REVERT: A 584 ASP cc_start: 0.7169 (m-30) cc_final: 0.6465 (m-30) REVERT: A 607 LYS cc_start: 0.8169 (tptt) cc_final: 0.7768 (tptt) REVERT: A 608 ASN cc_start: 0.8765 (t0) cc_final: 0.8024 (t0) REVERT: B 61 ARG cc_start: 0.8339 (mtt90) cc_final: 0.7545 (mtm110) REVERT: B 69 ILE cc_start: 0.8317 (mm) cc_final: 0.7964 (tp) REVERT: B 72 GLN cc_start: 0.6584 (mp10) cc_final: 0.6358 (mp10) REVERT: B 79 ARG cc_start: 0.7347 (ptt90) cc_final: 0.6897 (ptm-80) REVERT: B 119 GLU cc_start: 0.6929 (pm20) cc_final: 0.6364 (pm20) REVERT: B 128 SER cc_start: 0.7430 (t) cc_final: 0.7060 (p) REVERT: B 152 GLU cc_start: 0.7674 (mm-30) cc_final: 0.6894 (mp0) REVERT: B 158 TRP cc_start: 0.8344 (t-100) cc_final: 0.8040 (t-100) REVERT: B 166 GLU cc_start: 0.7575 (mt-10) cc_final: 0.7308 (mt-10) REVERT: B 170 GLN cc_start: 0.7812 (tp40) cc_final: 0.7546 (tp40) REVERT: B 184 LYS cc_start: 0.8723 (mmmt) cc_final: 0.8471 (mmmt) REVERT: B 219 LEU cc_start: 0.7771 (mt) cc_final: 0.7533 (mt) REVERT: B 223 GLU cc_start: 0.7080 (tm-30) cc_final: 0.6303 (tm-30) REVERT: B 234 GLU cc_start: 0.6851 (tt0) cc_final: 0.6441 (tt0) REVERT: B 255 ARG cc_start: 0.7572 (ttp80) cc_final: 0.7226 (ttp80) REVERT: B 305 VAL cc_start: 0.8624 (t) cc_final: 0.8286 (m) REVERT: B 324 LYS cc_start: 0.8516 (mttt) cc_final: 0.8112 (mttt) REVERT: B 326 ASN cc_start: 0.7812 (m-40) cc_final: 0.7380 (m-40) REVERT: B 329 ARG cc_start: 0.8202 (ptt180) cc_final: 0.6585 (ptm-80) REVERT: B 338 GLN cc_start: 0.7714 (tm-30) cc_final: 0.7440 (tm-30) REVERT: B 344 GLU cc_start: 0.7589 (tt0) cc_final: 0.7348 (tm-30) REVERT: B 350 PHE cc_start: 0.8316 (m-80) cc_final: 0.7950 (m-80) REVERT: B 367 ILE cc_start: 0.8655 (tt) cc_final: 0.8447 (pt) REVERT: B 376 GLU cc_start: 0.8118 (mt-10) cc_final: 0.7866 (mt-10) REVERT: B 380 GLU cc_start: 0.8027 (tt0) cc_final: 0.7679 (tt0) REVERT: B 394 ARG cc_start: 0.8421 (mtt180) cc_final: 0.7892 (mtm-85) REVERT: B 406 ARG cc_start: 0.8176 (mpp-170) cc_final: 0.7643 (mpp-170) REVERT: B 427 GLU cc_start: 0.7831 (tp30) cc_final: 0.7498 (tp30) REVERT: B 432 LEU cc_start: 0.8632 (tp) cc_final: 0.8309 (mt) REVERT: B 435 GLN cc_start: 0.7482 (mm-40) cc_final: 0.7140 (mm-40) REVERT: B 453 ARG cc_start: 0.8177 (ttt180) cc_final: 0.7741 (ttt-90) REVERT: B 474 TRP cc_start: 0.8766 (m100) cc_final: 0.7682 (m100) REVERT: B 509 ASP cc_start: 0.7741 (m-30) cc_final: 0.7181 (m-30) REVERT: B 535 GLN cc_start: 0.8120 (tt0) cc_final: 0.7878 (tt0) REVERT: B 537 TYR cc_start: 0.8536 (t80) cc_final: 0.8289 (t80) REVERT: B 541 VAL cc_start: 0.8893 (t) cc_final: 0.8530 (t) REVERT: B 544 LYS cc_start: 0.8721 (tmmt) cc_final: 0.8440 (tmmt) REVERT: B 549 ASN cc_start: 0.7186 (m-40) cc_final: 0.6738 (m-40) REVERT: B 608 ASN cc_start: 0.8801 (t0) cc_final: 0.8430 (t0) REVERT: C 67 HIS cc_start: 0.8223 (OUTLIER) cc_final: 0.7994 (t70) REVERT: C 69 ILE cc_start: 0.8668 (mm) cc_final: 0.8024 (tp) REVERT: C 101 SER cc_start: 0.7726 (m) cc_final: 0.7308 (t) REVERT: C 113 CYS cc_start: 0.7366 (t) cc_final: 0.6846 (t) REVERT: C 125 PHE cc_start: 0.7874 (t80) cc_final: 0.7588 (t80) REVERT: C 160 ARG cc_start: 0.6967 (tmm160) cc_final: 0.6671 (tmm160) REVERT: C 166 GLU cc_start: 0.8106 (mt-10) cc_final: 0.7510 (mp0) REVERT: C 170 GLN cc_start: 0.7803 (tp40) cc_final: 0.7300 (tp40) REVERT: C 179 MET cc_start: 0.7684 (ptp) cc_final: 0.7279 (ptp) REVERT: C 184 LYS cc_start: 0.8880 (mmmt) cc_final: 0.8575 (mmmt) REVERT: C 273 ASN cc_start: 0.8283 (t0) cc_final: 0.8082 (t0) REVERT: C 282 THR cc_start: 0.8271 (p) cc_final: 0.7909 (p) REVERT: C 290 LEU cc_start: 0.8402 (tp) cc_final: 0.8173 (tt) REVERT: C 310 ASP cc_start: 0.6838 (p0) cc_final: 0.6391 (p0) REVERT: C 311 ASP cc_start: 0.6777 (t0) cc_final: 0.6036 (t0) REVERT: C 326 ASN cc_start: 0.7842 (m-40) cc_final: 0.7516 (m-40) REVERT: C 328 LYS cc_start: 0.8130 (mttt) cc_final: 0.7737 (mttt) REVERT: C 329 ARG cc_start: 0.7932 (ptt180) cc_final: 0.6030 (ptm-80) REVERT: C 338 GLN cc_start: 0.7887 (tm-30) cc_final: 0.7588 (tm-30) REVERT: C 363 TRP cc_start: 0.7506 (t60) cc_final: 0.7060 (t60) REVERT: C 366 SER cc_start: 0.8049 (t) cc_final: 0.7824 (t) REVERT: C 367 ILE cc_start: 0.8798 (tt) cc_final: 0.8453 (pt) REVERT: C 383 ASN cc_start: 0.7313 (m110) cc_final: 0.6962 (m110) REVERT: C 435 GLN cc_start: 0.7515 (mp10) cc_final: 0.7313 (mp10) REVERT: C 449 VAL cc_start: 0.8752 (p) cc_final: 0.8437 (t) REVERT: C 453 ARG cc_start: 0.8332 (ttt180) cc_final: 0.8118 (ttp80) REVERT: C 461 GLU cc_start: 0.7318 (mt-10) cc_final: 0.7092 (mt-10) REVERT: C 474 TRP cc_start: 0.8458 (m100) cc_final: 0.7468 (m100) REVERT: C 495 ARG cc_start: 0.7430 (ttt180) cc_final: 0.7142 (tmt170) REVERT: C 496 THR cc_start: 0.8178 (m) cc_final: 0.7886 (p) REVERT: C 502 GLN cc_start: 0.8106 (tp-100) cc_final: 0.7770 (tp40) REVERT: C 510 ILE cc_start: 0.8540 (mm) cc_final: 0.8212 (mm) REVERT: C 514 ILE cc_start: 0.8113 (mm) cc_final: 0.7851 (mm) REVERT: C 541 VAL cc_start: 0.8836 (t) cc_final: 0.8339 (p) REVERT: C 544 LYS cc_start: 0.8609 (tmmt) cc_final: 0.8309 (tmmt) REVERT: C 554 THR cc_start: 0.8054 (m) cc_final: 0.7668 (t) REVERT: C 584 ASP cc_start: 0.7116 (m-30) cc_final: 0.6578 (m-30) REVERT: C 607 LYS cc_start: 0.8060 (tptt) cc_final: 0.7565 (tptt) REVERT: C 608 ASN cc_start: 0.8772 (t0) cc_final: 0.8017 (t0) REVERT: C 625 SER cc_start: 0.8614 (p) cc_final: 0.8341 (t) REVERT: D 67 HIS cc_start: 0.7936 (OUTLIER) cc_final: 0.7589 (t70) REVERT: D 79 ARG cc_start: 0.7686 (ptt90) cc_final: 0.7088 (ptt90) REVERT: D 101 SER cc_start: 0.7295 (m) cc_final: 0.6920 (t) REVERT: D 113 CYS cc_start: 0.7582 (t) cc_final: 0.7141 (t) REVERT: D 125 PHE cc_start: 0.7948 (t80) cc_final: 0.7636 (t80) REVERT: D 152 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7532 (mm-30) REVERT: D 170 GLN cc_start: 0.7733 (tp40) cc_final: 0.7429 (tp40) REVERT: D 223 GLU cc_start: 0.6842 (tm-30) cc_final: 0.6164 (tm-30) REVERT: D 234 GLU cc_start: 0.6836 (tt0) cc_final: 0.6402 (tt0) REVERT: D 282 THR cc_start: 0.8456 (p) cc_final: 0.8183 (m) REVERT: D 304 ILE cc_start: 0.7304 (mt) cc_final: 0.7103 (mp) REVERT: D 305 VAL cc_start: 0.8584 (t) cc_final: 0.8184 (m) REVERT: D 326 ASN cc_start: 0.7746 (m-40) cc_final: 0.7291 (m-40) REVERT: D 341 ARG cc_start: 0.7826 (ptp-110) cc_final: 0.7450 (mtm180) REVERT: D 367 ILE cc_start: 0.8724 (tt) cc_final: 0.8454 (pt) REVERT: D 380 GLU cc_start: 0.7735 (tt0) cc_final: 0.7481 (tt0) REVERT: D 383 ASN cc_start: 0.7727 (m110) cc_final: 0.7526 (t0) REVERT: D 400 ARG cc_start: 0.7663 (ptp-170) cc_final: 0.7272 (ttp80) REVERT: D 406 ARG cc_start: 0.8211 (mpp-170) cc_final: 0.7762 (mpp-170) REVERT: D 409 GLU cc_start: 0.8065 (mt-10) cc_final: 0.7812 (mt-10) REVERT: D 425 ILE cc_start: 0.7315 (tp) cc_final: 0.7018 (tp) REVERT: D 449 VAL cc_start: 0.8630 (p) cc_final: 0.8338 (t) REVERT: D 453 ARG cc_start: 0.8263 (ttt180) cc_final: 0.7848 (ttt90) REVERT: D 474 TRP cc_start: 0.8576 (m100) cc_final: 0.7653 (m100) REVERT: D 484 TYR cc_start: 0.8354 (m-80) cc_final: 0.7825 (m-10) REVERT: D 537 TYR cc_start: 0.8560 (t80) cc_final: 0.8302 (t80) REVERT: D 541 VAL cc_start: 0.9004 (t) cc_final: 0.8676 (t) REVERT: D 542 PHE cc_start: 0.8632 (m-80) cc_final: 0.8413 (m-80) REVERT: D 544 LYS cc_start: 0.8754 (tmmt) cc_final: 0.8504 (tmmt) REVERT: D 549 ASN cc_start: 0.7331 (m-40) cc_final: 0.6983 (m-40) REVERT: D 554 THR cc_start: 0.8063 (m) cc_final: 0.7861 (t) REVERT: D 608 ASN cc_start: 0.8793 (t0) cc_final: 0.8315 (t0) REVERT: E 79 ARG cc_start: 0.7413 (ptt90) cc_final: 0.6922 (ttp-110) REVERT: E 101 SER cc_start: 0.7638 (m) cc_final: 0.7311 (t) REVERT: E 113 CYS cc_start: 0.7721 (t) cc_final: 0.7293 (t) REVERT: E 125 PHE cc_start: 0.7981 (t80) cc_final: 0.7679 (t80) REVERT: E 158 TRP cc_start: 0.8475 (t-100) cc_final: 0.8251 (t-100) REVERT: E 170 GLN cc_start: 0.7807 (tp40) cc_final: 0.7187 (tp40) REVERT: E 179 MET cc_start: 0.7600 (ptp) cc_final: 0.7198 (ptp) REVERT: E 184 LYS cc_start: 0.8883 (mmmt) cc_final: 0.8645 (mmmt) REVERT: E 199 ARG cc_start: 0.7902 (mtp180) cc_final: 0.7375 (mtp180) REVERT: E 240 ARG cc_start: 0.7749 (ptt180) cc_final: 0.7487 (ptt180) REVERT: E 282 THR cc_start: 0.8250 (p) cc_final: 0.7597 (t) REVERT: E 314 SER cc_start: 0.8827 (m) cc_final: 0.8518 (p) REVERT: E 326 ASN cc_start: 0.7781 (m-40) cc_final: 0.7407 (m-40) REVERT: E 328 LYS cc_start: 0.8059 (mttt) cc_final: 0.7640 (mttt) REVERT: E 329 ARG cc_start: 0.7930 (ptt180) cc_final: 0.6549 (ptt90) REVERT: E 351 ASN cc_start: 0.8519 (t0) cc_final: 0.8220 (t0) REVERT: E 363 TRP cc_start: 0.7529 (t60) cc_final: 0.7074 (t60) REVERT: E 367 ILE cc_start: 0.8708 (tt) cc_final: 0.8428 (pt) REVERT: E 383 ASN cc_start: 0.7218 (m110) cc_final: 0.6897 (m110) REVERT: E 394 ARG cc_start: 0.8061 (mtm-85) cc_final: 0.7825 (mtm-85) REVERT: E 400 ARG cc_start: 0.7575 (ptp-170) cc_final: 0.7179 (ttp80) REVERT: E 406 ARG cc_start: 0.8207 (mpp-170) cc_final: 0.7932 (mpp-170) REVERT: E 432 LEU cc_start: 0.8578 (tp) cc_final: 0.8206 (mt) REVERT: E 435 GLN cc_start: 0.7361 (mm-40) cc_final: 0.7040 (mp10) REVERT: E 449 VAL cc_start: 0.8589 (p) cc_final: 0.8255 (t) REVERT: E 453 ARG cc_start: 0.7986 (ttt180) cc_final: 0.7750 (ttt90) REVERT: E 454 VAL cc_start: 0.8375 (t) cc_final: 0.8127 (p) REVERT: E 467 GLN cc_start: 0.8078 (mt0) cc_final: 0.7818 (mt0) REVERT: E 470 LYS cc_start: 0.8268 (mttt) cc_final: 0.8024 (mttt) REVERT: E 474 TRP cc_start: 0.8377 (m100) cc_final: 0.7597 (m100) REVERT: E 486 MET cc_start: 0.8056 (mtp) cc_final: 0.7742 (mtp) REVERT: E 496 THR cc_start: 0.8006 (m) cc_final: 0.7755 (p) REVERT: E 510 ILE cc_start: 0.8435 (mm) cc_final: 0.8002 (mm) REVERT: E 544 LYS cc_start: 0.8573 (tmmt) cc_final: 0.8293 (tmmt) REVERT: E 607 LYS cc_start: 0.7928 (tptt) cc_final: 0.7518 (tptt) REVERT: E 608 ASN cc_start: 0.8726 (t0) cc_final: 0.7965 (t0) REVERT: F 65 ARG cc_start: 0.8479 (ttm110) cc_final: 0.8147 (ptp-110) REVERT: F 69 ILE cc_start: 0.8439 (mm) cc_final: 0.8126 (tp) REVERT: F 72 GLN cc_start: 0.7125 (mp10) cc_final: 0.6846 (mp10) REVERT: F 184 LYS cc_start: 0.8690 (mmmt) cc_final: 0.8486 (mmmt) REVERT: F 188 ASP cc_start: 0.7211 (p0) cc_final: 0.6595 (p0) REVERT: F 199 ARG cc_start: 0.7930 (mtp180) cc_final: 0.7444 (mtp180) REVERT: F 240 ARG cc_start: 0.7978 (ptt180) cc_final: 0.7581 (ptp90) REVERT: F 290 LEU cc_start: 0.8485 (tp) cc_final: 0.8270 (tt) REVERT: F 304 ILE cc_start: 0.7278 (mt) cc_final: 0.7051 (mp) REVERT: F 311 ASP cc_start: 0.6629 (t0) cc_final: 0.5852 (t0) REVERT: F 326 ASN cc_start: 0.7784 (m-40) cc_final: 0.7277 (m-40) REVERT: F 328 LYS cc_start: 0.8304 (mttt) cc_final: 0.7864 (mttt) REVERT: F 338 GLN cc_start: 0.7824 (tp40) cc_final: 0.7477 (tp-100) REVERT: F 347 ASN cc_start: 0.7640 (m-40) cc_final: 0.7373 (m-40) REVERT: F 350 PHE cc_start: 0.8093 (m-80) cc_final: 0.7836 (m-80) REVERT: F 367 ILE cc_start: 0.8810 (tt) cc_final: 0.8583 (pt) REVERT: F 374 ARG cc_start: 0.8011 (ttt180) cc_final: 0.7702 (ttt-90) REVERT: F 376 GLU cc_start: 0.8243 (mt-10) cc_final: 0.7930 (mt-10) REVERT: F 394 ARG cc_start: 0.8024 (mtt180) cc_final: 0.7364 (mtm-85) REVERT: F 409 GLU cc_start: 0.7869 (pt0) cc_final: 0.7304 (mt-10) REVERT: F 425 ILE cc_start: 0.7137 (tp) cc_final: 0.6796 (tp) REVERT: F 427 GLU cc_start: 0.8206 (tp30) cc_final: 0.7649 (tp30) REVERT: F 449 VAL cc_start: 0.8746 (p) cc_final: 0.8456 (t) REVERT: F 453 ARG cc_start: 0.8268 (ttt180) cc_final: 0.7784 (ttt90) REVERT: F 463 ARG cc_start: 0.6767 (ttt180) cc_final: 0.6321 (ttt180) REVERT: F 479 GLU cc_start: 0.7146 (tt0) cc_final: 0.6113 (tt0) REVERT: F 481 LEU cc_start: 0.8242 (mp) cc_final: 0.8005 (mm) REVERT: F 502 GLN cc_start: 0.8199 (tp40) cc_final: 0.7875 (tp40) REVERT: F 514 ILE cc_start: 0.7981 (mm) cc_final: 0.7727 (mm) REVERT: F 541 VAL cc_start: 0.8901 (t) cc_final: 0.8665 (t) REVERT: F 544 LYS cc_start: 0.8661 (tmmt) cc_final: 0.8393 (tmmt) REVERT: F 549 ASN cc_start: 0.7286 (m-40) cc_final: 0.6963 (m-40) REVERT: F 554 THR cc_start: 0.8058 (m) cc_final: 0.7714 (t) REVERT: F 607 LYS cc_start: 0.8037 (tptt) cc_final: 0.7509 (tptt) REVERT: F 608 ASN cc_start: 0.8699 (t0) cc_final: 0.7930 (t0) REVERT: G 67 HIS cc_start: 0.8364 (OUTLIER) cc_final: 0.7846 (t70) REVERT: G 101 SER cc_start: 0.7479 (m) cc_final: 0.7154 (t) REVERT: G 113 CYS cc_start: 0.7667 (t) cc_final: 0.7143 (t) REVERT: G 125 PHE cc_start: 0.7823 (t80) cc_final: 0.7557 (t80) REVERT: G 179 MET cc_start: 0.7591 (ptp) cc_final: 0.7260 (ptp) REVERT: G 240 ARG cc_start: 0.7768 (OUTLIER) cc_final: 0.7300 (ptm160) REVERT: G 285 ARG cc_start: 0.7397 (mtp180) cc_final: 0.7145 (ttp-170) REVERT: G 311 ASP cc_start: 0.6677 (t0) cc_final: 0.6067 (t0) REVERT: G 326 ASN cc_start: 0.7977 (m-40) cc_final: 0.7497 (m-40) REVERT: G 328 LYS cc_start: 0.8123 (mttt) cc_final: 0.7745 (mttt) REVERT: G 329 ARG cc_start: 0.7931 (ptt180) cc_final: 0.6641 (ptt90) REVERT: G 347 ASN cc_start: 0.7875 (m-40) cc_final: 0.7648 (m-40) REVERT: G 351 ASN cc_start: 0.8530 (t0) cc_final: 0.8279 (t0) REVERT: G 363 TRP cc_start: 0.7595 (t60) cc_final: 0.7054 (t60) REVERT: G 367 ILE cc_start: 0.8692 (tt) cc_final: 0.8434 (pt) REVERT: G 381 LEU cc_start: 0.8988 (tp) cc_final: 0.8461 (tp) REVERT: G 383 ASN cc_start: 0.7218 (m110) cc_final: 0.6631 (m110) REVERT: G 394 ARG cc_start: 0.8308 (mtm-85) cc_final: 0.8054 (mtm-85) REVERT: G 406 ARG cc_start: 0.8294 (mpp-170) cc_final: 0.7965 (mpp-170) REVERT: G 409 GLU cc_start: 0.8375 (mt-10) cc_final: 0.8164 (mt-10) REVERT: G 427 GLU cc_start: 0.7861 (tp30) cc_final: 0.6740 (tp30) REVERT: G 435 GLN cc_start: 0.7435 (mm-40) cc_final: 0.7079 (mp10) REVERT: G 447 SER cc_start: 0.8277 (t) cc_final: 0.8042 (t) REVERT: G 449 VAL cc_start: 0.8747 (p) cc_final: 0.8386 (t) REVERT: G 453 ARG cc_start: 0.8098 (ttt180) cc_final: 0.7745 (ttt90) REVERT: G 458 GLN cc_start: 0.7908 (mt0) cc_final: 0.7584 (mt0) REVERT: G 461 GLU cc_start: 0.7428 (mt-10) cc_final: 0.7048 (mt-10) REVERT: G 502 GLN cc_start: 0.8211 (tp40) cc_final: 0.7798 (tp-100) REVERT: G 510 ILE cc_start: 0.8446 (mm) cc_final: 0.8168 (mm) REVERT: G 514 ILE cc_start: 0.8366 (mm) cc_final: 0.8100 (mm) REVERT: G 541 VAL cc_start: 0.8961 (t) cc_final: 0.8559 (p) REVERT: G 544 LYS cc_start: 0.8676 (tmmt) cc_final: 0.8356 (tmmt) REVERT: G 550 ASN cc_start: 0.8437 (t0) cc_final: 0.8172 (t0) REVERT: G 554 THR cc_start: 0.8097 (m) cc_final: 0.7714 (t) REVERT: G 584 ASP cc_start: 0.7285 (m-30) cc_final: 0.7050 (m-30) REVERT: G 608 ASN cc_start: 0.8599 (t0) cc_final: 0.8104 (t0) REVERT: H 65 ARG cc_start: 0.8283 (mtm-85) cc_final: 0.8082 (mtm-85) REVERT: H 69 ILE cc_start: 0.8480 (mm) cc_final: 0.8100 (tp) REVERT: H 72 GLN cc_start: 0.7159 (mp10) cc_final: 0.6952 (mp10) REVERT: H 79 ARG cc_start: 0.7467 (ptt90) cc_final: 0.7111 (ptm-80) REVERT: H 125 PHE cc_start: 0.8010 (t80) cc_final: 0.7760 (t80) REVERT: H 184 LYS cc_start: 0.8716 (mmmt) cc_final: 0.8402 (mmmt) REVERT: H 198 LEU cc_start: 0.7868 (OUTLIER) cc_final: 0.7442 (pp) REVERT: H 199 ARG cc_start: 0.7878 (mtp180) cc_final: 0.7575 (mtp180) REVERT: H 223 GLU cc_start: 0.6901 (tm-30) cc_final: 0.6058 (tm-30) REVERT: H 234 GLU cc_start: 0.7029 (tt0) cc_final: 0.6454 (tt0) REVERT: H 240 ARG cc_start: 0.7966 (OUTLIER) cc_final: 0.7669 (ttp80) REVERT: H 285 ARG cc_start: 0.7341 (mtm-85) cc_final: 0.6981 (ttm110) REVERT: H 305 VAL cc_start: 0.8540 (t) cc_final: 0.8148 (m) REVERT: H 311 ASP cc_start: 0.6399 (t0) cc_final: 0.5529 (t0) REVERT: H 314 SER cc_start: 0.8664 (m) cc_final: 0.8406 (p) REVERT: H 326 ASN cc_start: 0.7806 (m-40) cc_final: 0.7354 (m-40) REVERT: H 328 LYS cc_start: 0.8255 (mttt) cc_final: 0.7874 (mttt) REVERT: H 363 TRP cc_start: 0.7671 (t60) cc_final: 0.7439 (t60) REVERT: H 367 ILE cc_start: 0.8641 (tt) cc_final: 0.8400 (pt) REVERT: H 376 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7963 (mt-10) REVERT: H 380 GLU cc_start: 0.7972 (tt0) cc_final: 0.7635 (tt0) REVERT: H 383 ASN cc_start: 0.7536 (m110) cc_final: 0.7193 (m110) REVERT: H 405 HIS cc_start: 0.7100 (t-170) cc_final: 0.6842 (t-170) REVERT: H 406 ARG cc_start: 0.8258 (mpp-170) cc_final: 0.7828 (mtm-85) REVERT: H 412 VAL cc_start: 0.8501 (t) cc_final: 0.8225 (m) REVERT: H 413 PHE cc_start: 0.6789 (t80) cc_final: 0.6460 (t80) REVERT: H 425 ILE cc_start: 0.7322 (tp) cc_final: 0.6995 (tp) REVERT: H 432 LEU cc_start: 0.8675 (tp) cc_final: 0.8457 (mt) REVERT: H 453 ARG cc_start: 0.8286 (ttt180) cc_final: 0.7970 (ttt90) REVERT: H 474 TRP cc_start: 0.8539 (m100) cc_final: 0.7451 (m100) REVERT: H 502 GLN cc_start: 0.8173 (tp40) cc_final: 0.7891 (tp40) REVERT: H 541 VAL cc_start: 0.8890 (t) cc_final: 0.8636 (p) REVERT: H 544 LYS cc_start: 0.8711 (tmmt) cc_final: 0.8432 (tmmt) REVERT: H 549 ASN cc_start: 0.7268 (m-40) cc_final: 0.6889 (m-40) REVERT: H 554 THR cc_start: 0.8034 (m) cc_final: 0.7744 (t) REVERT: H 608 ASN cc_start: 0.8896 (t0) cc_final: 0.8485 (t0) outliers start: 110 outliers final: 74 residues processed: 1394 average time/residue: 0.5173 time to fit residues: 1097.8590 Evaluate side-chains 1313 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 1231 time to evaluate : 4.922 ------------------------------------------------------------------------------- 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 320 LEU 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 518 LEU 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 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 67 HIS 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 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 182 optimal weight: 1.9990 chunk 281 optimal weight: 0.3980 chunk 298 optimal weight: 7.9990 chunk 329 optimal weight: 1.9990 chunk 387 optimal weight: 0.9990 chunk 246 optimal weight: 0.7980 chunk 283 optimal weight: 0.9980 chunk 66 optimal weight: 0.7980 chunk 239 optimal weight: 0.5980 chunk 210 optimal weight: 0.6980 chunk 75 optimal weight: 2.9990 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 338 GLN A 399 ASN A 622 ASN A 624 ASN B 372 GLN ** B 383 ASN ** 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 D 372 GLN D 399 ASN ** D 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 67 HIS E 399 ASN E 549 ASN F 372 GLN F 519 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 67 HIS G 386 GLN G 399 ASN H 372 GLN H 386 GLN ** H 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 467 GLN H 519 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3814 r_free = 0.3814 target = 0.139621 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3413 r_free = 0.3413 target = 0.112812 restraints weight = 59835.474| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3477 r_free = 0.3477 target = 0.117088 restraints weight = 30517.410| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3521 r_free = 0.3521 target = 0.120001 restraints weight = 19489.902| |-----------------------------------------------------------------------------| r_work (final): 0.3518 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7293 moved from start: 0.3079 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 33757 Z= 0.151 Angle : 0.608 8.835 45697 Z= 0.316 Chirality : 0.044 0.177 5059 Planarity : 0.004 0.054 5909 Dihedral : 5.232 58.845 4534 Min Nonbonded Distance : 2.419 Molprobity Statistics. All-atom Clashscore : 11.90 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.95 % Favored : 94.88 % Rotamer: Outliers : 3.16 % Allowed : 15.43 % Favored : 81.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.38 (0.14), residues: 4004 helix: 0.52 (0.13), residues: 1488 sheet: -0.29 (0.18), residues: 912 loop : -0.85 (0.16), residues: 1604 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 441 HIS 0.005 0.001 HIS G 405 PHE 0.021 0.002 PHE D 444 TYR 0.015 0.002 TYR F 537 ARG 0.011 0.001 ARG F 160 Details of bonding type rmsd hydrogen bonds : bond 0.04300 ( 1389) hydrogen bonds : angle 6.11692 ( 3813) covalent geometry : bond 0.00324 (33757) covalent geometry : angle 0.60752 (45697) *********************** 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 1357 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 1244 time to evaluate : 3.591 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: 0.8033 (mtt180) cc_final: 0.7731 (mtm-85) REVERT: A 65 ARG cc_start: 0.8358 (mtm-85) cc_final: 0.8083 (ptp-110) REVERT: A 69 ILE cc_start: 0.8536 (mm) cc_final: 0.8036 (tp) REVERT: A 79 ARG cc_start: 0.7563 (ptt90) cc_final: 0.7023 (ttp-110) REVERT: A 101 SER cc_start: 0.7547 (m) cc_final: 0.7192 (t) REVERT: A 113 CYS cc_start: 0.7445 (t) cc_final: 0.6976 (t) REVERT: A 125 PHE cc_start: 0.7883 (t80) cc_final: 0.7635 (t80) REVERT: A 179 MET cc_start: 0.7664 (ptp) cc_final: 0.7300 (ptp) REVERT: A 180 PHE cc_start: 0.7715 (m-80) cc_final: 0.7477 (m-80) REVERT: A 184 LYS cc_start: 0.8751 (mmmt) cc_final: 0.8130 (mmmt) REVERT: A 199 ARG cc_start: 0.7957 (mtp180) cc_final: 0.7396 (mtp180) REVERT: A 223 GLU cc_start: 0.6771 (tm-30) cc_final: 0.5999 (tm-30) REVERT: A 234 GLU cc_start: 0.6898 (tt0) cc_final: 0.6511 (tt0) REVERT: A 240 ARG cc_start: 0.7686 (OUTLIER) cc_final: 0.7369 (ptt180) REVERT: A 285 ARG cc_start: 0.7527 (mtp180) cc_final: 0.7324 (ttm110) REVERT: A 323 ARG cc_start: 0.7993 (ttp80) cc_final: 0.7780 (ttm110) REVERT: A 338 GLN cc_start: 0.7951 (tp40) cc_final: 0.7655 (tp-100) REVERT: A 344 GLU cc_start: 0.7671 (tt0) cc_final: 0.7429 (tt0) REVERT: A 351 ASN cc_start: 0.8627 (t0) cc_final: 0.8225 (t0) REVERT: A 363 TRP cc_start: 0.7610 (t60) cc_final: 0.7114 (t60) REVERT: A 367 ILE cc_start: 0.8710 (tt) cc_final: 0.8414 (pt) REVERT: A 383 ASN cc_start: 0.7221 (m110) cc_final: 0.6779 (m110) REVERT: A 406 ARG cc_start: 0.8247 (mpp-170) cc_final: 0.7553 (mtm-85) REVERT: A 409 GLU cc_start: 0.8170 (mt-10) cc_final: 0.7787 (mt-10) REVERT: A 449 VAL cc_start: 0.8755 (p) cc_final: 0.8390 (t) REVERT: A 453 ARG cc_start: 0.8134 (ttt180) cc_final: 0.7779 (ttt-90) REVERT: A 458 GLN cc_start: 0.8036 (mt0) cc_final: 0.7729 (mt0) REVERT: A 467 GLN cc_start: 0.8037 (mt0) cc_final: 0.7592 (mt0) REVERT: A 486 MET cc_start: 0.8027 (mtp) cc_final: 0.7651 (mtp) REVERT: A 492 GLN cc_start: 0.7798 (mt0) cc_final: 0.7327 (mt0) REVERT: A 502 GLN cc_start: 0.8139 (tp40) cc_final: 0.7695 (tp40) REVERT: A 510 ILE cc_start: 0.8604 (mm) cc_final: 0.8232 (mm) REVERT: A 519 GLN cc_start: 0.7747 (mt0) cc_final: 0.7411 (mt0) REVERT: A 544 LYS cc_start: 0.8570 (tmmt) cc_final: 0.8222 (tmmt) REVERT: A 550 ASN cc_start: 0.8266 (t0) cc_final: 0.8018 (t0) REVERT: A 607 LYS cc_start: 0.8103 (tptt) cc_final: 0.7678 (tptt) REVERT: A 608 ASN cc_start: 0.8831 (t0) cc_final: 0.8014 (t0) REVERT: B 61 ARG cc_start: 0.8168 (mtt90) cc_final: 0.7682 (mtm110) REVERT: B 69 ILE cc_start: 0.8411 (mm) cc_final: 0.7736 (tp) REVERT: B 72 GLN cc_start: 0.6650 (mp10) cc_final: 0.4765 (mp10) REVERT: B 79 ARG cc_start: 0.7326 (ptt90) cc_final: 0.6501 (ttp-110) REVERT: B 128 SER cc_start: 0.7419 (t) cc_final: 0.7044 (p) REVERT: B 152 GLU cc_start: 0.7778 (mm-30) cc_final: 0.6782 (mp0) REVERT: B 158 TRP cc_start: 0.8349 (t-100) cc_final: 0.8033 (t-100) REVERT: B 184 LYS cc_start: 0.8739 (mmmt) cc_final: 0.8473 (mmmt) REVERT: B 199 ARG cc_start: 0.7692 (mtp180) cc_final: 0.6948 (mtp-110) REVERT: B 223 GLU cc_start: 0.7127 (tm-30) cc_final: 0.6346 (tm-30) REVERT: B 234 GLU cc_start: 0.6850 (tt0) cc_final: 0.6427 (tt0) REVERT: B 255 ARG cc_start: 0.7610 (ttp80) cc_final: 0.7188 (ttp80) REVERT: B 295 LEU cc_start: 0.7890 (mm) cc_final: 0.7629 (mm) REVERT: B 305 VAL cc_start: 0.8586 (t) cc_final: 0.8248 (m) REVERT: B 324 LYS cc_start: 0.8525 (mttt) cc_final: 0.8092 (mttt) REVERT: B 326 ASN cc_start: 0.7829 (m-40) cc_final: 0.7358 (m-40) REVERT: B 329 ARG cc_start: 0.8177 (ptt180) cc_final: 0.6586 (ptm-80) REVERT: B 338 GLN cc_start: 0.7705 (tm-30) cc_final: 0.7259 (tp-100) REVERT: B 344 GLU cc_start: 0.7486 (tt0) cc_final: 0.7255 (tt0) REVERT: B 350 PHE cc_start: 0.8291 (m-80) cc_final: 0.7569 (m-80) REVERT: B 367 ILE cc_start: 0.8656 (tt) cc_final: 0.8433 (pt) REVERT: B 376 GLU cc_start: 0.8167 (mt-10) cc_final: 0.7916 (mt-10) REVERT: B 380 GLU cc_start: 0.7977 (tt0) cc_final: 0.7715 (tt0) REVERT: B 383 ASN cc_start: 0.7132 (t0) cc_final: 0.5700 (t0) REVERT: B 400 ARG cc_start: 0.7777 (OUTLIER) cc_final: 0.7442 (ttp80) REVERT: B 406 ARG cc_start: 0.8160 (mpp-170) cc_final: 0.7626 (mpp-170) REVERT: B 425 ILE cc_start: 0.7397 (tp) cc_final: 0.7000 (tp) REVERT: B 432 LEU cc_start: 0.8678 (tp) cc_final: 0.8377 (mt) REVERT: B 435 GLN cc_start: 0.7541 (mm-40) cc_final: 0.7144 (mm-40) REVERT: B 453 ARG cc_start: 0.8203 (ttt180) cc_final: 0.7798 (ttt-90) REVERT: B 458 GLN cc_start: 0.8114 (mt0) cc_final: 0.7874 (mt0) REVERT: B 467 GLN cc_start: 0.8137 (OUTLIER) cc_final: 0.7900 (pt0) REVERT: B 484 TYR cc_start: 0.8346 (m-80) cc_final: 0.7861 (m-10) REVERT: B 509 ASP cc_start: 0.7713 (m-30) cc_final: 0.7087 (m-30) REVERT: B 535 GLN cc_start: 0.8132 (tt0) cc_final: 0.7899 (tt0) REVERT: B 537 TYR cc_start: 0.8578 (t80) cc_final: 0.8301 (t80) REVERT: B 541 VAL cc_start: 0.8891 (t) cc_final: 0.8530 (t) REVERT: B 544 LYS cc_start: 0.8702 (tmmt) cc_final: 0.8486 (tmmt) REVERT: B 549 ASN cc_start: 0.7195 (m-40) cc_final: 0.6963 (m-40) REVERT: B 608 ASN cc_start: 0.8773 (t0) cc_final: 0.8283 (t0) REVERT: C 69 ILE cc_start: 0.8494 (mm) cc_final: 0.8048 (tp) REVERT: C 101 SER cc_start: 0.7713 (m) cc_final: 0.7290 (t) REVERT: C 113 CYS cc_start: 0.7353 (t) cc_final: 0.6860 (t) REVERT: C 125 PHE cc_start: 0.7834 (t80) cc_final: 0.7602 (t80) REVERT: C 166 GLU cc_start: 0.8097 (mt-10) cc_final: 0.7553 (mp0) REVERT: C 170 GLN cc_start: 0.7821 (tp40) cc_final: 0.7212 (tp40) REVERT: C 179 MET cc_start: 0.7639 (ptp) cc_final: 0.7287 (ptp) REVERT: C 184 LYS cc_start: 0.8897 (mmmt) cc_final: 0.8615 (mmmt) REVERT: C 266 GLU cc_start: 0.7162 (mp0) cc_final: 0.6915 (tp30) REVERT: C 273 ASN cc_start: 0.8286 (t0) cc_final: 0.8071 (t0) REVERT: C 282 THR cc_start: 0.8211 (p) cc_final: 0.7914 (p) REVERT: C 310 ASP cc_start: 0.6516 (p0) cc_final: 0.6217 (p0) REVERT: C 326 ASN cc_start: 0.7801 (m-40) cc_final: 0.7400 (m-40) REVERT: C 328 LYS cc_start: 0.8094 (mttt) cc_final: 0.7703 (mttt) REVERT: C 329 ARG cc_start: 0.7884 (ptt180) cc_final: 0.5959 (ptm-80) REVERT: C 338 GLN cc_start: 0.7872 (tm-30) cc_final: 0.7648 (tm-30) REVERT: C 351 ASN cc_start: 0.8430 (t0) cc_final: 0.8146 (t0) REVERT: C 363 TRP cc_start: 0.7522 (t60) cc_final: 0.7077 (t60) REVERT: C 367 ILE cc_start: 0.8751 (tt) cc_final: 0.8431 (pt) REVERT: C 383 ASN cc_start: 0.7262 (m110) cc_final: 0.6874 (m110) REVERT: C 406 ARG cc_start: 0.8120 (mpp-170) cc_final: 0.7830 (mtm-85) REVERT: C 427 GLU cc_start: 0.8159 (tp30) cc_final: 0.7703 (tp30) REVERT: C 449 VAL cc_start: 0.8780 (p) cc_final: 0.8504 (t) REVERT: C 453 ARG cc_start: 0.8280 (ttt180) cc_final: 0.7958 (ttt-90) REVERT: C 461 GLU cc_start: 0.7374 (mt-10) cc_final: 0.7135 (mt-10) REVERT: C 474 TRP cc_start: 0.8460 (m100) cc_final: 0.7483 (m100) REVERT: C 502 GLN cc_start: 0.8304 (tp-100) cc_final: 0.7844 (tp-100) REVERT: C 510 ILE cc_start: 0.8535 (mm) cc_final: 0.8198 (mm) REVERT: C 514 ILE cc_start: 0.8091 (mm) cc_final: 0.7850 (mm) REVERT: C 541 VAL cc_start: 0.8843 (t) cc_final: 0.8171 (p) REVERT: C 544 LYS cc_start: 0.8584 (tmmt) cc_final: 0.8291 (tmmt) REVERT: C 554 THR cc_start: 0.8064 (m) cc_final: 0.7667 (t) REVERT: C 584 ASP cc_start: 0.7163 (m-30) cc_final: 0.6523 (m-30) REVERT: C 607 LYS cc_start: 0.8001 (tptt) cc_final: 0.7535 (tptt) REVERT: C 608 ASN cc_start: 0.8801 (t0) cc_final: 0.8094 (t0) REVERT: C 613 ASP cc_start: 0.7706 (t0) cc_final: 0.7420 (t0) REVERT: C 625 SER cc_start: 0.8594 (p) cc_final: 0.8296 (t) REVERT: D 61 ARG cc_start: 0.8228 (mtm110) cc_final: 0.7922 (mtm110) REVERT: D 69 ILE cc_start: 0.8470 (tp) cc_final: 0.8236 (tp) REVERT: D 79 ARG cc_start: 0.7657 (ptt90) cc_final: 0.7069 (ptt90) REVERT: D 101 SER cc_start: 0.7186 (m) cc_final: 0.6844 (t) REVERT: D 113 CYS cc_start: 0.7596 (t) cc_final: 0.7065 (t) REVERT: D 125 PHE cc_start: 0.7924 (t80) cc_final: 0.7665 (t80) REVERT: D 152 GLU cc_start: 0.7937 (mm-30) cc_final: 0.7546 (mm-30) REVERT: D 223 GLU cc_start: 0.6874 (tm-30) cc_final: 0.6203 (tm-30) REVERT: D 282 THR cc_start: 0.8477 (p) cc_final: 0.8219 (m) REVERT: D 305 VAL cc_start: 0.8541 (t) cc_final: 0.8105 (m) REVERT: D 311 ASP cc_start: 0.6455 (t0) cc_final: 0.5898 (t0) REVERT: D 326 ASN cc_start: 0.7831 (m-40) cc_final: 0.7397 (m-40) REVERT: D 329 ARG cc_start: 0.7963 (ptt180) cc_final: 0.5827 (ttt-90) REVERT: D 341 ARG cc_start: 0.7740 (ptp-110) cc_final: 0.7523 (mtm-85) REVERT: D 367 ILE cc_start: 0.8689 (tt) cc_final: 0.8446 (pt) REVERT: D 380 GLU cc_start: 0.7728 (tt0) cc_final: 0.7473 (tt0) REVERT: D 383 ASN cc_start: 0.7823 (m110) cc_final: 0.7429 (t0) REVERT: D 400 ARG cc_start: 0.7555 (ptp-170) cc_final: 0.7193 (ttp80) REVERT: D 406 ARG cc_start: 0.8254 (mpp-170) cc_final: 0.7768 (mpp-170) REVERT: D 425 ILE cc_start: 0.7334 (tp) cc_final: 0.7003 (tp) REVERT: D 432 LEU cc_start: 0.8787 (tp) cc_final: 0.8252 (mt) REVERT: D 449 VAL cc_start: 0.8594 (p) cc_final: 0.8322 (t) REVERT: D 467 GLN cc_start: 0.8374 (mt0) cc_final: 0.7539 (mp10) REVERT: D 484 TYR cc_start: 0.8363 (m-80) cc_final: 0.7831 (m-10) REVERT: D 537 TYR cc_start: 0.8542 (t80) cc_final: 0.8199 (t80) REVERT: D 541 VAL cc_start: 0.8952 (t) cc_final: 0.8609 (t) REVERT: D 544 LYS cc_start: 0.8723 (tmmt) cc_final: 0.8522 (tmmt) REVERT: D 549 ASN cc_start: 0.7309 (m-40) cc_final: 0.7050 (m-40) REVERT: D 608 ASN cc_start: 0.8816 (t0) cc_final: 0.8357 (t0) REVERT: E 61 ARG cc_start: 0.8214 (mtm-85) cc_final: 0.7727 (mtm110) REVERT: E 101 SER cc_start: 0.7598 (m) cc_final: 0.7237 (t) REVERT: E 113 CYS cc_start: 0.7759 (t) cc_final: 0.7395 (t) REVERT: E 125 PHE cc_start: 0.7938 (t80) cc_final: 0.7718 (t80) REVERT: E 152 GLU cc_start: 0.7368 (mm-30) cc_final: 0.7085 (mm-30) REVERT: E 179 MET cc_start: 0.7668 (ptp) cc_final: 0.7262 (ptp) REVERT: E 184 LYS cc_start: 0.8937 (mmmt) cc_final: 0.8680 (mmmt) REVERT: E 188 ASP cc_start: 0.7325 (p0) cc_final: 0.7052 (p0) REVERT: E 199 ARG cc_start: 0.7856 (mtp180) cc_final: 0.7335 (mtp180) REVERT: E 240 ARG cc_start: 0.7739 (OUTLIER) cc_final: 0.7505 (ptt180) REVERT: E 311 ASP cc_start: 0.6497 (t0) cc_final: 0.6214 (t0) REVERT: E 314 SER cc_start: 0.8689 (m) cc_final: 0.8363 (p) REVERT: E 326 ASN cc_start: 0.7794 (m-40) cc_final: 0.7367 (m-40) REVERT: E 328 LYS cc_start: 0.8024 (mttt) cc_final: 0.7607 (mttt) REVERT: E 351 ASN cc_start: 0.8498 (t0) cc_final: 0.8188 (t0) REVERT: E 363 TRP cc_start: 0.7564 (t60) cc_final: 0.7188 (t60) REVERT: E 367 ILE cc_start: 0.8642 (tt) cc_final: 0.8383 (pt) REVERT: E 394 ARG cc_start: 0.7923 (mtm-85) cc_final: 0.7566 (mtm-85) REVERT: E 406 ARG cc_start: 0.8239 (mpp-170) cc_final: 0.7825 (mtm-85) REVERT: E 427 GLU cc_start: 0.8066 (tp30) cc_final: 0.7576 (tp30) REVERT: E 432 LEU cc_start: 0.8574 (tp) cc_final: 0.8239 (mt) REVERT: E 449 VAL cc_start: 0.8572 (p) cc_final: 0.8320 (t) REVERT: E 467 GLN cc_start: 0.8065 (mt0) cc_final: 0.7841 (pt0) REVERT: E 470 LYS cc_start: 0.8257 (mttt) cc_final: 0.7983 (mttt) REVERT: E 474 TRP cc_start: 0.8372 (m100) cc_final: 0.7645 (m100) REVERT: E 486 MET cc_start: 0.8053 (mtp) cc_final: 0.7751 (mtp) REVERT: E 496 THR cc_start: 0.8010 (m) cc_final: 0.7784 (p) REVERT: E 510 ILE cc_start: 0.8434 (mm) cc_final: 0.8008 (mm) REVERT: E 544 LYS cc_start: 0.8547 (tmmt) cc_final: 0.8283 (tmmt) REVERT: E 584 ASP cc_start: 0.7176 (m-30) cc_final: 0.6638 (m-30) REVERT: E 607 LYS cc_start: 0.7912 (tptt) cc_final: 0.7475 (tptt) REVERT: E 608 ASN cc_start: 0.8726 (t0) cc_final: 0.8053 (t0) REVERT: F 65 ARG cc_start: 0.8446 (ttm110) cc_final: 0.8170 (ptp-110) REVERT: F 69 ILE cc_start: 0.8419 (mm) cc_final: 0.8098 (tp) REVERT: F 72 GLN cc_start: 0.7106 (mp10) cc_final: 0.3694 (mp10) REVERT: F 79 ARG cc_start: 0.7528 (ptt90) cc_final: 0.6671 (ptt90) REVERT: F 160 ARG cc_start: 0.6865 (tmm160) cc_final: 0.6649 (tmm160) REVERT: F 184 LYS cc_start: 0.8723 (mmmt) cc_final: 0.8494 (mmmt) REVERT: F 188 ASP cc_start: 0.7157 (p0) cc_final: 0.6693 (p0) REVERT: F 199 ARG cc_start: 0.7872 (mtp180) cc_final: 0.7512 (mtp180) REVERT: F 240 ARG cc_start: 0.7972 (ptt180) cc_final: 0.7669 (ttp80) REVERT: F 247 LEU cc_start: 0.8103 (mt) cc_final: 0.7874 (mt) REVERT: F 255 ARG cc_start: 0.7476 (ttp80) cc_final: 0.7103 (ttp80) REVERT: F 304 ILE cc_start: 0.7287 (mt) cc_final: 0.7015 (mp) REVERT: F 326 ASN cc_start: 0.7901 (m-40) cc_final: 0.7413 (m-40) REVERT: F 328 LYS cc_start: 0.8284 (mttt) cc_final: 0.7811 (mttt) REVERT: F 338 GLN cc_start: 0.7796 (tp40) cc_final: 0.7409 (tp-100) REVERT: F 344 GLU cc_start: 0.7674 (tt0) cc_final: 0.7138 (tp30) REVERT: F 347 ASN cc_start: 0.7668 (m-40) cc_final: 0.7375 (m-40) REVERT: F 350 PHE cc_start: 0.8092 (m-80) cc_final: 0.7819 (m-80) REVERT: F 363 TRP cc_start: 0.7439 (t60) cc_final: 0.7001 (t60) REVERT: F 374 ARG cc_start: 0.8106 (ttt180) cc_final: 0.7723 (ttt-90) REVERT: F 376 GLU cc_start: 0.8216 (mt-10) cc_final: 0.7934 (mm-30) REVERT: F 383 ASN cc_start: 0.7107 (t0) cc_final: 0.5511 (t0) REVERT: F 425 ILE cc_start: 0.7170 (tp) cc_final: 0.6808 (tp) REVERT: F 449 VAL cc_start: 0.8599 (p) cc_final: 0.8363 (t) REVERT: F 453 ARG cc_start: 0.8283 (ttt180) cc_final: 0.7825 (ttt90) REVERT: F 463 ARG cc_start: 0.6790 (ttt180) cc_final: 0.6305 (ttt180) REVERT: F 470 LYS cc_start: 0.8203 (mtmt) cc_final: 0.7981 (mtmt) REVERT: F 502 GLN cc_start: 0.8149 (tp40) cc_final: 0.7838 (tp40) REVERT: F 514 ILE cc_start: 0.7923 (mm) cc_final: 0.7714 (mm) REVERT: F 541 VAL cc_start: 0.8896 (t) cc_final: 0.8614 (t) REVERT: F 544 LYS cc_start: 0.8572 (tmmt) cc_final: 0.8307 (tmmt) REVERT: F 549 ASN cc_start: 0.7272 (m-40) cc_final: 0.6916 (m-40) REVERT: F 554 THR cc_start: 0.8103 (m) cc_final: 0.7759 (t) REVERT: F 607 LYS cc_start: 0.7995 (tptt) cc_final: 0.7467 (tptt) REVERT: F 608 ASN cc_start: 0.8728 (t0) cc_final: 0.7870 (t0) REVERT: G 67 HIS cc_start: 0.8356 (OUTLIER) cc_final: 0.7803 (t70) REVERT: G 101 SER cc_start: 0.7299 (m) cc_final: 0.6845 (t) REVERT: G 179 MET cc_start: 0.7696 (ptp) cc_final: 0.7477 (ptp) REVERT: G 188 ASP cc_start: 0.7340 (p0) cc_final: 0.6899 (p0) REVERT: G 285 ARG cc_start: 0.7414 (mtp180) cc_final: 0.7094 (ttp-170) REVERT: G 311 ASP cc_start: 0.6563 (t0) cc_final: 0.6278 (t0) REVERT: G 326 ASN cc_start: 0.7985 (m-40) cc_final: 0.7495 (m-40) REVERT: G 328 LYS cc_start: 0.8097 (mttt) cc_final: 0.7703 (mttt) REVERT: G 341 ARG cc_start: 0.7901 (ptp-110) cc_final: 0.7549 (mtm-85) REVERT: G 351 ASN cc_start: 0.8526 (t0) cc_final: 0.8175 (t0) REVERT: G 363 TRP cc_start: 0.7632 (t60) cc_final: 0.7100 (t60) REVERT: G 367 ILE cc_start: 0.8672 (tt) cc_final: 0.8427 (pt) REVERT: G 375 GLU cc_start: 0.8378 (mm-30) cc_final: 0.8158 (mt-10) REVERT: G 381 LEU cc_start: 0.8901 (tp) cc_final: 0.8457 (tp) REVERT: G 383 ASN cc_start: 0.7257 (m110) cc_final: 0.6634 (m110) REVERT: G 394 ARG cc_start: 0.8232 (mtm-85) cc_final: 0.8021 (mtm-85) REVERT: G 406 ARG cc_start: 0.8336 (mpp-170) cc_final: 0.7994 (mpp-170) REVERT: G 409 GLU cc_start: 0.8384 (mt-10) cc_final: 0.8165 (mt-10) REVERT: G 427 GLU cc_start: 0.7837 (tp30) cc_final: 0.6477 (tp30) REVERT: G 435 GLN cc_start: 0.7476 (mm-40) cc_final: 0.7061 (mp10) REVERT: G 447 SER cc_start: 0.8244 (t) cc_final: 0.8033 (t) REVERT: G 449 VAL cc_start: 0.8739 (p) cc_final: 0.8397 (t) REVERT: G 453 ARG cc_start: 0.8070 (ttt180) cc_final: 0.7862 (ttt180) REVERT: G 458 GLN cc_start: 0.7929 (mt0) cc_final: 0.7469 (mt0) REVERT: G 461 GLU cc_start: 0.7421 (mt-10) cc_final: 0.7001 (mt-10) REVERT: G 495 ARG cc_start: 0.7689 (tmt170) cc_final: 0.7419 (tmt170) REVERT: G 502 GLN cc_start: 0.8250 (tp40) cc_final: 0.7792 (tp-100) REVERT: G 510 ILE cc_start: 0.8454 (mm) cc_final: 0.8135 (mm) REVERT: G 514 ILE cc_start: 0.8340 (mm) cc_final: 0.8101 (mm) REVERT: G 541 VAL cc_start: 0.8942 (t) cc_final: 0.8442 (p) REVERT: G 544 LYS cc_start: 0.8632 (tmmt) cc_final: 0.8337 (tmmt) REVERT: G 550 ASN cc_start: 0.8484 (t0) cc_final: 0.8231 (t0) REVERT: G 554 THR cc_start: 0.8096 (m) cc_final: 0.7737 (t) REVERT: G 584 ASP cc_start: 0.7265 (m-30) cc_final: 0.5921 (m-30) REVERT: G 607 LYS cc_start: 0.7911 (tptt) cc_final: 0.7562 (tptt) REVERT: G 608 ASN cc_start: 0.8661 (t0) cc_final: 0.8073 (t0) REVERT: H 61 ARG cc_start: 0.8052 (mtm110) cc_final: 0.7631 (mtm110) REVERT: H 69 ILE cc_start: 0.8462 (mm) cc_final: 0.8083 (tp) REVERT: H 79 ARG cc_start: 0.7379 (ptt90) cc_final: 0.6835 (ptm-80) REVERT: H 125 PHE cc_start: 0.7985 (t80) cc_final: 0.7731 (t80) REVERT: H 166 GLU cc_start: 0.7680 (mt-10) cc_final: 0.7240 (mp0) REVERT: H 184 LYS cc_start: 0.8743 (mmmt) cc_final: 0.8397 (mmmt) REVERT: H 199 ARG cc_start: 0.7832 (mtp180) cc_final: 0.7589 (mtp180) REVERT: H 223 GLU cc_start: 0.6943 (tm-30) cc_final: 0.6048 (tm-30) REVERT: H 234 GLU cc_start: 0.7005 (tt0) cc_final: 0.6488 (tt0) REVERT: H 240 ARG cc_start: 0.7895 (OUTLIER) cc_final: 0.7674 (ttp80) REVERT: H 285 ARG cc_start: 0.7370 (mtm-85) cc_final: 0.7138 (mtm180) REVERT: H 305 VAL cc_start: 0.8484 (t) cc_final: 0.8085 (m) REVERT: H 326 ASN cc_start: 0.7858 (m-40) cc_final: 0.7389 (m-40) REVERT: H 328 LYS cc_start: 0.8231 (mttt) cc_final: 0.7905 (mttt) REVERT: H 329 ARG cc_start: 0.8030 (ptt180) cc_final: 0.6575 (ptm-80) REVERT: H 367 ILE cc_start: 0.8609 (tt) cc_final: 0.8386 (pt) REVERT: H 380 GLU cc_start: 0.7936 (tt0) cc_final: 0.7698 (tt0) REVERT: H 383 ASN cc_start: 0.7607 (m110) cc_final: 0.7223 (m110) REVERT: H 394 ARG cc_start: 0.8512 (mtm180) cc_final: 0.8297 (mtm-85) REVERT: H 405 HIS cc_start: 0.7180 (t-170) cc_final: 0.6901 (t-90) REVERT: H 406 ARG cc_start: 0.8311 (mpp-170) cc_final: 0.7932 (mpp-170) REVERT: H 412 VAL cc_start: 0.8444 (t) cc_final: 0.8178 (m) REVERT: H 425 ILE cc_start: 0.7285 (tp) cc_final: 0.6948 (tp) REVERT: H 427 GLU cc_start: 0.8418 (tp30) cc_final: 0.8174 (tp30) REVERT: H 431 ASP cc_start: 0.8533 (t0) cc_final: 0.7827 (t0) REVERT: H 432 LEU cc_start: 0.8661 (tp) cc_final: 0.8396 (mt) REVERT: H 453 ARG cc_start: 0.8308 (ttt180) cc_final: 0.7981 (ttt90) REVERT: H 464 LEU cc_start: 0.8387 (mt) cc_final: 0.8002 (mt) REVERT: H 467 GLN cc_start: 0.8345 (mt0) cc_final: 0.7475 (mp10) REVERT: H 544 LYS cc_start: 0.8633 (tmmt) cc_final: 0.8381 (tmmt) REVERT: H 549 ASN cc_start: 0.7291 (m-40) cc_final: 0.7005 (m-40) REVERT: H 608 ASN cc_start: 0.8881 (t0) cc_final: 0.8538 (t0) outliers start: 113 outliers final: 88 residues processed: 1298 average time/residue: 0.5431 time to fit residues: 1083.6987 Evaluate side-chains 1294 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 1200 time to evaluate : 3.712 ------------------------------------------------------------------------------- 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 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 521 MET 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 400 ARG 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 519 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 117 LEU 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 602 TYR 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 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 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 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 67 HIS 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 557 ILE Chi-restraints excluded: chain G residue 602 TYR 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 238 ILE 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 501 MET 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 386 optimal weight: 0.0170 chunk 274 optimal weight: 0.8980 chunk 16 optimal weight: 0.1980 chunk 36 optimal weight: 0.7980 chunk 220 optimal weight: 1.9990 chunk 232 optimal weight: 1.9990 chunk 230 optimal weight: 3.9990 chunk 407 optimal weight: 4.9990 chunk 328 optimal weight: 0.7980 chunk 295 optimal weight: 0.7980 chunk 205 optimal weight: 0.0970 overall best weight: 0.3816 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 174 GLN A 338 GLN A 399 ASN ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 622 ASN A 624 ASN ** B 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 351 ASN B 372 GLN ** B 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 519 GLN C 67 HIS C 399 ASN C 502 GLN C 519 GLN ** C 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 372 GLN F 386 GLN F 467 GLN F 519 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 399 ASN G 519 GLN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 338 GLN ** H 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3829 r_free = 0.3829 target = 0.140900 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.113414 restraints weight = 59397.073| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.117519 restraints weight = 31537.251| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.120489 restraints weight = 20423.948| |-----------------------------------------------------------------------------| r_work (final): 0.3524 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7279 moved from start: 0.3392 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 33757 Z= 0.124 Angle : 0.598 7.867 45697 Z= 0.308 Chirality : 0.043 0.216 5059 Planarity : 0.004 0.050 5909 Dihedral : 5.065 56.904 4531 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 11.55 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.44 % Favored : 94.51 % Rotamer: Outliers : 3.24 % Allowed : 16.71 % 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.14), residues: 4004 helix: 0.61 (0.14), residues: 1489 sheet: -0.33 (0.18), residues: 912 loop : -0.80 (0.16), residues: 1603 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP G 122 HIS 0.005 0.001 HIS H 405 PHE 0.018 0.001 PHE D 628 TYR 0.018 0.002 TYR B 508 ARG 0.008 0.001 ARG A 255 Details of bonding type rmsd hydrogen bonds : bond 0.03702 ( 1389) hydrogen bonds : angle 5.87518 ( 3813) covalent geometry : bond 0.00272 (33757) covalent geometry : angle 0.59786 (45697) *********************** 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 1344 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 116 poor density : 1228 time to evaluate : 3.270 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 61 ARG cc_start: 0.8090 (mtt180) cc_final: 0.7723 (mtm-85) REVERT: A 65 ARG cc_start: 0.8454 (mtm-85) cc_final: 0.8127 (ptp-110) REVERT: A 69 ILE cc_start: 0.8499 (mm) cc_final: 0.8025 (tp) REVERT: A 79 ARG cc_start: 0.7600 (ptt90) cc_final: 0.6882 (ttp-110) REVERT: A 101 SER cc_start: 0.7514 (m) cc_final: 0.7166 (t) REVERT: A 113 CYS cc_start: 0.7423 (t) cc_final: 0.7096 (t) REVERT: A 152 GLU cc_start: 0.8112 (mm-30) cc_final: 0.7878 (mm-30) REVERT: A 179 MET cc_start: 0.7638 (ptp) cc_final: 0.7289 (ptp) REVERT: A 180 PHE cc_start: 0.7760 (m-80) cc_final: 0.7498 (m-10) REVERT: A 184 LYS cc_start: 0.8771 (mmmt) cc_final: 0.8117 (mmmt) REVERT: A 199 ARG cc_start: 0.7938 (mtp180) cc_final: 0.7289 (mtp180) REVERT: A 234 GLU cc_start: 0.6867 (tt0) cc_final: 0.6609 (tt0) REVERT: A 240 ARG cc_start: 0.7638 (OUTLIER) cc_final: 0.7325 (ptt180) REVERT: A 326 ASN cc_start: 0.7902 (m-40) cc_final: 0.7440 (m-40) REVERT: A 329 ARG cc_start: 0.7922 (ptt180) cc_final: 0.5867 (ptm-80) REVERT: A 338 GLN cc_start: 0.7884 (tp-100) cc_final: 0.7609 (tp-100) REVERT: A 344 GLU cc_start: 0.7738 (tt0) cc_final: 0.7461 (tt0) REVERT: A 351 ASN cc_start: 0.8598 (t0) cc_final: 0.8139 (t0) REVERT: A 363 TRP cc_start: 0.7587 (t60) cc_final: 0.7054 (t60) REVERT: A 383 ASN cc_start: 0.7046 (m110) cc_final: 0.6688 (m110) REVERT: A 406 ARG cc_start: 0.8258 (mpp-170) cc_final: 0.7926 (mpp-170) REVERT: A 449 VAL cc_start: 0.8720 (p) cc_final: 0.8384 (t) REVERT: A 451 LEU cc_start: 0.8690 (tp) cc_final: 0.8446 (tt) REVERT: A 453 ARG cc_start: 0.8114 (ttt180) cc_final: 0.7779 (ttt-90) REVERT: A 458 GLN cc_start: 0.8086 (mt0) cc_final: 0.7558 (mt0) REVERT: A 461 GLU cc_start: 0.7292 (mt-10) cc_final: 0.7063 (mt-10) REVERT: A 467 GLN cc_start: 0.8091 (mt0) cc_final: 0.7621 (mt0) REVERT: A 486 MET cc_start: 0.8093 (mtp) cc_final: 0.7823 (mtp) REVERT: A 492 GLN cc_start: 0.7773 (mt0) cc_final: 0.7313 (mt0) REVERT: A 502 GLN cc_start: 0.8152 (tp40) cc_final: 0.7702 (tp40) REVERT: A 509 ASP cc_start: 0.7815 (m-30) cc_final: 0.7561 (m-30) REVERT: A 510 ILE cc_start: 0.8580 (mm) cc_final: 0.8183 (mm) REVERT: A 519 GLN cc_start: 0.7702 (mt0) cc_final: 0.7376 (mt0) REVERT: A 544 LYS cc_start: 0.8506 (tmmt) cc_final: 0.8176 (tmmt) REVERT: A 550 ASN cc_start: 0.8293 (t0) cc_final: 0.8088 (t0) REVERT: A 607 LYS cc_start: 0.8016 (tptt) cc_final: 0.7606 (tptt) REVERT: A 608 ASN cc_start: 0.8800 (t0) cc_final: 0.8068 (t0) REVERT: A 624 ASN cc_start: 0.8129 (OUTLIER) cc_final: 0.7703 (p0) REVERT: B 61 ARG cc_start: 0.8349 (mtt90) cc_final: 0.7667 (mtm110) REVERT: B 69 ILE cc_start: 0.8197 (mm) cc_final: 0.7793 (tp) REVERT: B 72 GLN cc_start: 0.6718 (mp10) cc_final: 0.4696 (mp10) REVERT: B 79 ARG cc_start: 0.7264 (ptt90) cc_final: 0.6512 (ttp-110) REVERT: B 128 SER cc_start: 0.7395 (t) cc_final: 0.7018 (p) REVERT: B 152 GLU cc_start: 0.7669 (mm-30) cc_final: 0.6647 (mp0) REVERT: B 158 TRP cc_start: 0.8352 (t-100) cc_final: 0.8059 (t-100) REVERT: B 184 LYS cc_start: 0.8739 (mmmt) cc_final: 0.8478 (mmmt) REVERT: B 198 LEU cc_start: 0.7385 (OUTLIER) cc_final: 0.7173 (pp) REVERT: B 199 ARG cc_start: 0.7745 (mtp180) cc_final: 0.6982 (mtp-110) REVERT: B 223 GLU cc_start: 0.7088 (tm-30) cc_final: 0.6322 (tm-30) REVERT: B 234 GLU cc_start: 0.6739 (tt0) cc_final: 0.6376 (tt0) REVERT: B 255 ARG cc_start: 0.7649 (ttp80) cc_final: 0.7179 (ttp80) REVERT: B 282 THR cc_start: 0.8446 (p) cc_final: 0.8085 (p) REVERT: B 295 LEU cc_start: 0.7863 (mm) cc_final: 0.7615 (mm) REVERT: B 305 VAL cc_start: 0.8562 (t) cc_final: 0.8255 (m) REVERT: B 324 LYS cc_start: 0.8521 (mttt) cc_final: 0.8092 (mttt) REVERT: B 326 ASN cc_start: 0.7838 (m-40) cc_final: 0.7378 (m-40) REVERT: B 329 ARG cc_start: 0.8163 (ptt180) cc_final: 0.6103 (ptt90) REVERT: B 338 GLN cc_start: 0.7710 (tm-30) cc_final: 0.7236 (tp-100) REVERT: B 344 GLU cc_start: 0.7476 (tt0) cc_final: 0.7262 (tt0) REVERT: B 350 PHE cc_start: 0.8319 (m-80) cc_final: 0.7536 (m-80) REVERT: B 376 GLU cc_start: 0.8155 (mt-10) cc_final: 0.7910 (mt-10) REVERT: B 400 ARG cc_start: 0.7751 (OUTLIER) cc_final: 0.7414 (ttp80) REVERT: B 406 ARG cc_start: 0.8196 (mpp-170) cc_final: 0.7836 (mtm-85) REVERT: B 431 ASP cc_start: 0.8336 (t0) cc_final: 0.7610 (t0) REVERT: B 432 LEU cc_start: 0.8536 (tp) cc_final: 0.8108 (mt) REVERT: B 435 GLN cc_start: 0.7578 (mm-40) cc_final: 0.7081 (mp10) REVERT: B 453 ARG cc_start: 0.8168 (ttt180) cc_final: 0.7778 (ttt90) REVERT: B 467 GLN cc_start: 0.7960 (mt0) cc_final: 0.6950 (pm20) REVERT: B 484 TYR cc_start: 0.8207 (m-80) cc_final: 0.7992 (m-10) REVERT: B 502 GLN cc_start: 0.8124 (tp40) cc_final: 0.7849 (tp40) REVERT: B 509 ASP cc_start: 0.7624 (m-30) cc_final: 0.7006 (m-30) REVERT: B 535 GLN cc_start: 0.8126 (tt0) cc_final: 0.7912 (tt0) REVERT: B 537 TYR cc_start: 0.8559 (t80) cc_final: 0.8262 (t80) REVERT: B 541 VAL cc_start: 0.8842 (t) cc_final: 0.8468 (t) REVERT: B 549 ASN cc_start: 0.7318 (m-40) cc_final: 0.6892 (m-40) REVERT: B 608 ASN cc_start: 0.8753 (t0) cc_final: 0.8229 (t0) REVERT: C 61 ARG cc_start: 0.8126 (mtm-85) cc_final: 0.7883 (mtm110) REVERT: C 69 ILE cc_start: 0.8374 (mm) cc_final: 0.8027 (tp) REVERT: C 101 SER cc_start: 0.7669 (m) cc_final: 0.7229 (t) REVERT: C 113 CYS cc_start: 0.7375 (t) cc_final: 0.6861 (t) REVERT: C 125 PHE cc_start: 0.7838 (t80) cc_final: 0.7602 (t80) REVERT: C 166 GLU cc_start: 0.8092 (mt-10) cc_final: 0.7673 (mp0) REVERT: C 170 GLN cc_start: 0.7830 (tp40) cc_final: 0.7566 (tp40) REVERT: C 179 MET cc_start: 0.7644 (ptp) cc_final: 0.7305 (ptp) REVERT: C 184 LYS cc_start: 0.8901 (mmmt) cc_final: 0.8602 (mmmt) REVERT: C 188 ASP cc_start: 0.7431 (p0) cc_final: 0.6977 (p0) REVERT: C 199 ARG cc_start: 0.7803 (mtp180) cc_final: 0.7067 (mtp-110) REVERT: C 273 ASN cc_start: 0.8245 (t0) cc_final: 0.8032 (t0) REVERT: C 310 ASP cc_start: 0.6701 (p0) cc_final: 0.6396 (p0) REVERT: C 326 ASN cc_start: 0.7874 (m-40) cc_final: 0.7471 (m-40) REVERT: C 328 LYS cc_start: 0.8073 (mttt) cc_final: 0.7670 (mttt) REVERT: C 329 ARG cc_start: 0.7875 (ptt180) cc_final: 0.5923 (ptm-80) REVERT: C 338 GLN cc_start: 0.7921 (tm-30) cc_final: 0.7624 (tm-30) REVERT: C 351 ASN cc_start: 0.8427 (t0) cc_final: 0.8053 (t0) REVERT: C 363 TRP cc_start: 0.7489 (t60) cc_final: 0.7028 (t60) REVERT: C 367 ILE cc_start: 0.8646 (tt) cc_final: 0.8330 (pt) REVERT: C 383 ASN cc_start: 0.7095 (m110) cc_final: 0.6843 (m-40) REVERT: C 427 GLU cc_start: 0.8221 (tp30) cc_final: 0.7643 (tp30) REVERT: C 449 VAL cc_start: 0.8716 (p) cc_final: 0.8435 (t) REVERT: C 453 ARG cc_start: 0.8279 (ttt180) cc_final: 0.8018 (ttp80) REVERT: C 458 GLN cc_start: 0.8153 (mt0) cc_final: 0.7931 (mt0) REVERT: C 461 GLU cc_start: 0.7449 (mt-10) cc_final: 0.7205 (mt-10) REVERT: C 474 TRP cc_start: 0.8427 (m100) cc_final: 0.7554 (m100) REVERT: C 495 ARG cc_start: 0.7670 (tmt170) cc_final: 0.7389 (tmt-80) REVERT: C 502 GLN cc_start: 0.8398 (OUTLIER) cc_final: 0.8002 (tp-100) REVERT: C 510 ILE cc_start: 0.8564 (mm) cc_final: 0.8211 (mm) REVERT: C 514 ILE cc_start: 0.8077 (mm) cc_final: 0.7792 (mm) REVERT: C 541 VAL cc_start: 0.8827 (t) cc_final: 0.8101 (p) REVERT: C 544 LYS cc_start: 0.8568 (tmmt) cc_final: 0.8348 (tmmt) REVERT: C 554 THR cc_start: 0.8121 (m) cc_final: 0.7660 (t) REVERT: C 584 ASP cc_start: 0.7062 (m-30) cc_final: 0.6367 (m-30) REVERT: C 607 LYS cc_start: 0.7904 (tptt) cc_final: 0.7395 (tptt) REVERT: C 608 ASN cc_start: 0.8715 (t0) cc_final: 0.8117 (t0) REVERT: C 625 SER cc_start: 0.8552 (p) cc_final: 0.8234 (t) REVERT: D 61 ARG cc_start: 0.8460 (mtm110) cc_final: 0.8040 (mtm-85) REVERT: D 79 ARG cc_start: 0.7653 (ptt90) cc_final: 0.7003 (ptt90) REVERT: D 101 SER cc_start: 0.7176 (m) cc_final: 0.6821 (t) REVERT: D 113 CYS cc_start: 0.7565 (t) cc_final: 0.7163 (t) REVERT: D 125 PHE cc_start: 0.7933 (t80) cc_final: 0.7666 (t80) REVERT: D 158 TRP cc_start: 0.8378 (t-100) cc_final: 0.7802 (t-100) REVERT: D 219 LEU cc_start: 0.7912 (mt) cc_final: 0.7614 (mt) REVERT: D 223 GLU cc_start: 0.6875 (tm-30) cc_final: 0.6197 (tm-30) REVERT: D 234 GLU cc_start: 0.6842 (tm-30) cc_final: 0.6212 (tm-30) REVERT: D 255 ARG cc_start: 0.8004 (ttp80) cc_final: 0.7787 (ttp80) REVERT: D 282 THR cc_start: 0.8473 (p) cc_final: 0.8082 (m) REVERT: D 304 ILE cc_start: 0.7301 (mt) cc_final: 0.7080 (mt) REVERT: D 326 ASN cc_start: 0.7834 (m-40) cc_final: 0.7518 (m-40) REVERT: D 329 ARG cc_start: 0.7997 (ptt180) cc_final: 0.5851 (ttt-90) REVERT: D 367 ILE cc_start: 0.8641 (OUTLIER) cc_final: 0.8425 (pt) REVERT: D 383 ASN cc_start: 0.7757 (m110) cc_final: 0.7480 (m110) REVERT: D 400 ARG cc_start: 0.7620 (ptp-170) cc_final: 0.7294 (ttp80) REVERT: D 406 ARG cc_start: 0.8248 (mpp-170) cc_final: 0.7837 (mtm-85) REVERT: D 425 ILE cc_start: 0.7221 (tp) cc_final: 0.6915 (tp) REVERT: D 432 LEU cc_start: 0.8751 (tp) cc_final: 0.8218 (mt) REVERT: D 449 VAL cc_start: 0.8574 (p) cc_final: 0.8318 (t) REVERT: D 453 ARG cc_start: 0.8247 (ttt180) cc_final: 0.7905 (ttt90) REVERT: D 484 TYR cc_start: 0.8310 (m-80) cc_final: 0.7831 (m-10) REVERT: D 537 TYR cc_start: 0.8533 (t80) cc_final: 0.8165 (t80) REVERT: D 541 VAL cc_start: 0.8905 (t) cc_final: 0.8526 (t) REVERT: D 549 ASN cc_start: 0.7264 (m-40) cc_final: 0.6878 (m-40) REVERT: D 608 ASN cc_start: 0.8800 (t0) cc_final: 0.8309 (t0) REVERT: E 61 ARG cc_start: 0.8341 (mtm-85) cc_final: 0.8024 (mtm-85) REVERT: E 101 SER cc_start: 0.7613 (m) cc_final: 0.7244 (t) REVERT: E 113 CYS cc_start: 0.7643 (t) cc_final: 0.7388 (t) REVERT: E 125 PHE cc_start: 0.7959 (t80) cc_final: 0.7722 (t80) REVERT: E 158 TRP cc_start: 0.8525 (t-100) cc_final: 0.8317 (t-100) REVERT: E 179 MET cc_start: 0.7615 (ptp) cc_final: 0.7240 (ptp) REVERT: E 184 LYS cc_start: 0.8958 (mmmt) cc_final: 0.8691 (mmmt) REVERT: E 199 ARG cc_start: 0.7820 (mtp180) cc_final: 0.7354 (mtp180) REVERT: E 240 ARG cc_start: 0.7735 (OUTLIER) cc_final: 0.7453 (ptt180) REVERT: E 266 GLU cc_start: 0.7147 (mp0) cc_final: 0.6946 (mp0) REVERT: E 282 THR cc_start: 0.8249 (p) cc_final: 0.7866 (t) REVERT: E 311 ASP cc_start: 0.6659 (t0) cc_final: 0.6309 (t0) REVERT: E 314 SER cc_start: 0.8640 (m) cc_final: 0.8337 (p) REVERT: E 316 GLU cc_start: 0.7135 (mm-30) cc_final: 0.6838 (mm-30) REVERT: E 326 ASN cc_start: 0.7808 (m-40) cc_final: 0.7358 (m-40) REVERT: E 328 LYS cc_start: 0.7962 (mttt) cc_final: 0.7539 (mttt) REVERT: E 351 ASN cc_start: 0.8473 (t0) cc_final: 0.8131 (t0) REVERT: E 363 TRP cc_start: 0.7537 (t60) cc_final: 0.7142 (t60) REVERT: E 367 ILE cc_start: 0.8598 (tt) cc_final: 0.8342 (pt) REVERT: E 394 ARG cc_start: 0.7897 (mtm-85) cc_final: 0.7681 (mtm-85) REVERT: E 406 ARG cc_start: 0.8250 (mpp-170) cc_final: 0.7838 (mtm-85) REVERT: E 427 GLU cc_start: 0.8103 (tp30) cc_final: 0.7135 (tp30) REVERT: E 432 LEU cc_start: 0.8516 (tp) cc_final: 0.8158 (mt) REVERT: E 435 GLN cc_start: 0.7354 (mm-40) cc_final: 0.7072 (mm-40) REVERT: E 449 VAL cc_start: 0.8489 (p) cc_final: 0.8247 (t) REVERT: E 453 ARG cc_start: 0.7971 (ttt180) cc_final: 0.7616 (ttt90) REVERT: E 458 GLN cc_start: 0.7967 (mt0) cc_final: 0.7673 (mt0) REVERT: E 467 GLN cc_start: 0.8073 (mt0) cc_final: 0.7833 (mt0) REVERT: E 470 LYS cc_start: 0.8219 (mttt) cc_final: 0.7957 (mttt) REVERT: E 474 TRP cc_start: 0.8354 (m100) cc_final: 0.7622 (m100) REVERT: E 486 MET cc_start: 0.8006 (mtp) cc_final: 0.7745 (mtp) REVERT: E 496 THR cc_start: 0.8031 (m) cc_final: 0.7807 (p) REVERT: E 502 GLN cc_start: 0.8287 (tp-100) cc_final: 0.8050 (tp-100) REVERT: E 510 ILE cc_start: 0.8453 (mm) cc_final: 0.8047 (mm) REVERT: E 544 LYS cc_start: 0.8522 (tmmt) cc_final: 0.8243 (tmmt) REVERT: E 604 GLN cc_start: 0.7183 (tm-30) cc_final: 0.6761 (tm-30) REVERT: E 607 LYS cc_start: 0.7837 (tptt) cc_final: 0.7421 (tptt) REVERT: E 608 ASN cc_start: 0.8721 (t0) cc_final: 0.7931 (t0) REVERT: F 65 ARG cc_start: 0.8456 (ttm110) cc_final: 0.8180 (ptp-110) REVERT: F 79 ARG cc_start: 0.7538 (ptt90) cc_final: 0.6895 (ttp-110) REVERT: F 119 GLU cc_start: 0.6536 (tp30) cc_final: 0.6186 (tp30) REVERT: F 184 LYS cc_start: 0.8737 (mmmt) cc_final: 0.8516 (mmmt) REVERT: F 199 ARG cc_start: 0.7919 (mtp180) cc_final: 0.7530 (mtp180) REVERT: F 240 ARG cc_start: 0.7981 (OUTLIER) cc_final: 0.7672 (ttp80) REVERT: F 255 ARG cc_start: 0.7573 (ttp80) cc_final: 0.7137 (ttp80) REVERT: F 266 GLU cc_start: 0.7240 (mm-30) cc_final: 0.6565 (mm-30) REVERT: F 304 ILE cc_start: 0.7226 (mt) cc_final: 0.6942 (mp) REVERT: F 326 ASN cc_start: 0.7875 (m-40) cc_final: 0.7380 (m-40) REVERT: F 328 LYS cc_start: 0.8254 (mttt) cc_final: 0.7782 (mttt) REVERT: F 338 GLN cc_start: 0.7765 (tp40) cc_final: 0.7116 (tp-100) REVERT: F 347 ASN cc_start: 0.7687 (m-40) cc_final: 0.7354 (m-40) REVERT: F 350 PHE cc_start: 0.8142 (m-80) cc_final: 0.7509 (m-80) REVERT: F 363 TRP cc_start: 0.7367 (t60) cc_final: 0.6952 (t60) REVERT: F 374 ARG cc_start: 0.8102 (ttt180) cc_final: 0.7725 (ttt-90) REVERT: F 376 GLU cc_start: 0.8239 (mt-10) cc_final: 0.7963 (mm-30) REVERT: F 394 ARG cc_start: 0.7891 (mtm180) cc_final: 0.7502 (mtm180) REVERT: F 406 ARG cc_start: 0.8075 (mpp-170) cc_final: 0.7795 (mpp-170) REVERT: F 425 ILE cc_start: 0.7194 (tp) cc_final: 0.6826 (tp) REVERT: F 449 VAL cc_start: 0.8564 (p) cc_final: 0.8336 (t) REVERT: F 453 ARG cc_start: 0.8268 (ttt180) cc_final: 0.7818 (ttt90) REVERT: F 455 MET cc_start: 0.8191 (ttm) cc_final: 0.7986 (mtt) REVERT: F 467 GLN cc_start: 0.8139 (OUTLIER) cc_final: 0.7347 (mp10) REVERT: F 499 ASP cc_start: 0.7361 (p0) cc_final: 0.6966 (p0) REVERT: F 541 VAL cc_start: 0.8912 (t) cc_final: 0.8557 (p) REVERT: F 544 LYS cc_start: 0.8514 (tmmt) cc_final: 0.8291 (tmmt) REVERT: F 549 ASN cc_start: 0.7254 (m-40) cc_final: 0.7036 (m-40) REVERT: F 607 LYS cc_start: 0.7943 (tptt) cc_final: 0.7432 (tptt) REVERT: F 608 ASN cc_start: 0.8688 (t0) cc_final: 0.7926 (t0) REVERT: G 67 HIS cc_start: 0.8390 (OUTLIER) cc_final: 0.7912 (t70) REVERT: G 69 ILE cc_start: 0.8705 (mm) cc_final: 0.8241 (tp) REVERT: G 79 ARG cc_start: 0.7651 (ptt90) cc_final: 0.7056 (ttp-110) REVERT: G 101 SER cc_start: 0.7320 (m) cc_final: 0.6883 (t) REVERT: G 179 MET cc_start: 0.7672 (ptp) cc_final: 0.7437 (ptp) REVERT: G 188 ASP cc_start: 0.7287 (p0) cc_final: 0.6930 (p0) REVERT: G 255 ARG cc_start: 0.7509 (ttp80) cc_final: 0.7079 (ttp80) REVERT: G 282 THR cc_start: 0.8333 (p) cc_final: 0.8061 (t) REVERT: G 326 ASN cc_start: 0.8040 (m-40) cc_final: 0.7571 (m-40) REVERT: G 328 LYS cc_start: 0.8054 (mttt) cc_final: 0.7634 (mttt) REVERT: G 329 ARG cc_start: 0.7924 (ptt180) cc_final: 0.6096 (ptm-80) REVERT: G 341 ARG cc_start: 0.7894 (ptp-110) cc_final: 0.7545 (mtm-85) REVERT: G 351 ASN cc_start: 0.8509 (t0) cc_final: 0.8121 (t0) REVERT: G 363 TRP cc_start: 0.7593 (t60) cc_final: 0.7061 (t60) REVERT: G 367 ILE cc_start: 0.8636 (tt) cc_final: 0.8344 (pt) REVERT: G 375 GLU cc_start: 0.8417 (mm-30) cc_final: 0.8141 (mt-10) REVERT: G 381 LEU cc_start: 0.8807 (tp) cc_final: 0.8506 (tp) REVERT: G 383 ASN cc_start: 0.7032 (m110) cc_final: 0.6637 (m110) REVERT: G 394 ARG cc_start: 0.8213 (mtm-85) cc_final: 0.7988 (mtm-85) REVERT: G 406 ARG cc_start: 0.8365 (mpp-170) cc_final: 0.7961 (mpp-170) REVERT: G 409 GLU cc_start: 0.8364 (mt-10) cc_final: 0.8117 (mt-10) REVERT: G 453 ARG cc_start: 0.8104 (ttt180) cc_final: 0.7810 (ttt90) REVERT: G 461 GLU cc_start: 0.7490 (mt-10) cc_final: 0.7035 (mt-10) REVERT: G 467 GLN cc_start: 0.8154 (mt0) cc_final: 0.7693 (pm20) REVERT: G 474 TRP cc_start: 0.8364 (m100) cc_final: 0.7755 (m100) REVERT: G 484 TYR cc_start: 0.7991 (m-80) cc_final: 0.7516 (m-10) REVERT: G 495 ARG cc_start: 0.7633 (tmt170) cc_final: 0.7419 (tmt170) REVERT: G 510 ILE cc_start: 0.8437 (mm) cc_final: 0.8110 (mm) REVERT: G 514 ILE cc_start: 0.8363 (mm) cc_final: 0.8080 (mm) REVERT: G 541 VAL cc_start: 0.8915 (t) cc_final: 0.8336 (p) REVERT: G 544 LYS cc_start: 0.8618 (tmmt) cc_final: 0.8372 (tmmt) REVERT: G 554 THR cc_start: 0.8058 (m) cc_final: 0.7719 (t) REVERT: G 584 ASP cc_start: 0.7259 (m-30) cc_final: 0.6943 (m-30) REVERT: G 608 ASN cc_start: 0.8639 (t0) cc_final: 0.8038 (t0) REVERT: H 61 ARG cc_start: 0.8167 (mtm110) cc_final: 0.7698 (mtm110) REVERT: H 69 ILE cc_start: 0.8313 (mm) cc_final: 0.7960 (tp) REVERT: H 72 GLN cc_start: 0.7024 (mp10) cc_final: 0.6674 (mp10) REVERT: H 125 PHE cc_start: 0.7923 (t80) cc_final: 0.7685 (t80) REVERT: H 166 GLU cc_start: 0.7700 (mt-10) cc_final: 0.7463 (mp0) REVERT: H 184 LYS cc_start: 0.8763 (mmmt) cc_final: 0.8407 (mmmt) REVERT: H 199 ARG cc_start: 0.7821 (mtp180) cc_final: 0.7574 (mtp180) REVERT: H 223 GLU cc_start: 0.6966 (tm-30) cc_final: 0.6077 (tm-30) REVERT: H 234 GLU cc_start: 0.7004 (tt0) cc_final: 0.6437 (tt0) REVERT: H 240 ARG cc_start: 0.7875 (OUTLIER) cc_final: 0.7613 (ptp90) REVERT: H 265 ARG cc_start: 0.7145 (mtt180) cc_final: 0.6874 (mtt90) REVERT: H 282 THR cc_start: 0.8444 (m) cc_final: 0.8052 (p) REVERT: H 285 ARG cc_start: 0.7354 (mtm-85) cc_final: 0.7140 (mtm180) REVERT: H 305 VAL cc_start: 0.8482 (t) cc_final: 0.8085 (m) REVERT: H 326 ASN cc_start: 0.7842 (m-40) cc_final: 0.7333 (m-40) REVERT: H 328 LYS cc_start: 0.8202 (mttt) cc_final: 0.7894 (mttt) REVERT: H 338 GLN cc_start: 0.7809 (tp40) cc_final: 0.7559 (tp-100) REVERT: H 367 ILE cc_start: 0.8595 (tt) cc_final: 0.8363 (pt) REVERT: H 380 GLU cc_start: 0.7933 (tt0) cc_final: 0.7636 (tt0) REVERT: H 394 ARG cc_start: 0.8511 (mtm180) cc_final: 0.8284 (mtm-85) REVERT: H 405 HIS cc_start: 0.7284 (t-170) cc_final: 0.6930 (t-90) REVERT: H 406 ARG cc_start: 0.8322 (mpp-170) cc_final: 0.8024 (mpp-170) REVERT: H 425 ILE cc_start: 0.7266 (tp) cc_final: 0.6919 (tp) REVERT: H 427 GLU cc_start: 0.8406 (tp30) cc_final: 0.8193 (tp30) REVERT: H 431 ASP cc_start: 0.8477 (t0) cc_final: 0.7758 (t0) REVERT: H 432 LEU cc_start: 0.8564 (tp) cc_final: 0.8337 (mt) REVERT: H 453 ARG cc_start: 0.8319 (ttt180) cc_final: 0.7876 (ttt90) REVERT: H 455 MET cc_start: 0.8328 (ttm) cc_final: 0.8109 (mtt) REVERT: H 464 LEU cc_start: 0.8349 (mt) cc_final: 0.8082 (mt) REVERT: H 467 GLN cc_start: 0.8291 (mt0) cc_final: 0.7351 (mp10) REVERT: H 544 LYS cc_start: 0.8601 (tmmt) cc_final: 0.8359 (tmmt) REVERT: H 549 ASN cc_start: 0.7312 (m-40) cc_final: 0.7025 (m-40) REVERT: H 590 GLN cc_start: 0.7925 (pm20) cc_final: 0.7702 (pm20) REVERT: H 608 ASN cc_start: 0.8897 (t0) cc_final: 0.8525 (t0) outliers start: 116 outliers final: 81 residues processed: 1289 average time/residue: 0.5089 time to fit residues: 998.9559 Evaluate side-chains 1277 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 1185 time to evaluate : 3.359 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 HIS 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 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 521 MET Chi-restraints excluded: chain A residue 624 ASN Chi-restraints excluded: chain B residue 67 HIS 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 399 ASN Chi-restraints excluded: chain B residue 400 ARG 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 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 502 GLN Chi-restraints excluded: chain C residue 519 GLN 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 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 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 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 469 ASP Chi-restraints excluded: chain F residue 67 HIS 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 381 LEU 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 602 TYR Chi-restraints excluded: chain F residue 605 VAL Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 67 HIS 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 G residue 602 TYR 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 238 ILE Chi-restraints excluded: chain H residue 240 ARG Chi-restraints excluded: chain H residue 261 VAL 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 441 TRP 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=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 131 optimal weight: 1.9990 chunk 6 optimal weight: 0.0040 chunk 287 optimal weight: 2.9990 chunk 162 optimal weight: 0.9980 chunk 329 optimal weight: 0.5980 chunk 392 optimal weight: 0.9990 chunk 18 optimal weight: 0.6980 chunk 368 optimal weight: 4.9990 chunk 95 optimal weight: 0.6980 chunk 213 optimal weight: 0.8980 chunk 224 optimal weight: 1.9990 overall best weight: 0.5792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 170 GLN A 399 ASN B 170 GLN B 174 GLN B 372 GLN B 458 GLN C 399 ASN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 467 GLN E 174 GLN E 338 GLN E 339 GLN E 399 ASN ** E 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 467 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 338 GLN G 399 ASN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 273 ASN H 338 GLN ** H 383 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 519 GLN ** 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 = 0.3820 r_free = 0.3820 target = 0.140131 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.113388 restraints weight = 59502.785| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.117521 restraints weight = 30726.524| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3527 r_free = 0.3527 target = 0.120402 restraints weight = 19739.308| |-----------------------------------------------------------------------------| r_work (final): 0.3515 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7278 moved from start: 0.3562 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 33757 Z= 0.137 Angle : 0.597 8.690 45697 Z= 0.309 Chirality : 0.044 0.207 5059 Planarity : 0.004 0.054 5909 Dihedral : 5.025 56.791 4528 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 11.61 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.19 % Favored : 94.78 % Rotamer: Outliers : 3.30 % Allowed : 17.75 % 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.28 (0.14), residues: 4004 helix: 0.69 (0.14), residues: 1482 sheet: -0.35 (0.18), residues: 912 loop : -0.80 (0.16), residues: 1610 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP G 122 HIS 0.004 0.001 HIS H 405 PHE 0.014 0.001 PHE H 413 TYR 0.024 0.002 TYR B 508 ARG 0.008 0.000 ARG C 255 Details of bonding type rmsd hydrogen bonds : bond 0.03547 ( 1389) hydrogen bonds : angle 5.78442 ( 3813) covalent geometry : bond 0.00302 (33757) covalent geometry : angle 0.59695 (45697) *********************** 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 1293 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 118 poor density : 1175 time to evaluate : 3.398 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: 0.8088 (mtt180) cc_final: 0.7791 (mtm-85) REVERT: A 65 ARG cc_start: 0.8461 (mtm-85) cc_final: 0.8123 (ptp-110) REVERT: A 69 ILE cc_start: 0.8516 (mm) cc_final: 0.8129 (tp) REVERT: A 79 ARG cc_start: 0.7601 (ptt90) cc_final: 0.7255 (ptm-80) REVERT: A 101 SER cc_start: 0.7584 (m) cc_final: 0.7287 (t) REVERT: A 113 CYS cc_start: 0.7421 (t) cc_final: 0.7109 (t) REVERT: A 152 GLU cc_start: 0.8101 (mm-30) cc_final: 0.7813 (mm-30) REVERT: A 179 MET cc_start: 0.7673 (ptp) cc_final: 0.7340 (ptp) REVERT: A 180 PHE cc_start: 0.7775 (m-80) cc_final: 0.7565 (m-10) REVERT: A 184 LYS cc_start: 0.8770 (mmmt) cc_final: 0.8123 (mmmt) REVERT: A 199 ARG cc_start: 0.7944 (mtp180) cc_final: 0.7297 (mtp180) REVERT: A 240 ARG cc_start: 0.7652 (OUTLIER) cc_final: 0.7324 (ptt180) REVERT: A 261 VAL cc_start: 0.8196 (OUTLIER) cc_final: 0.7881 (p) REVERT: A 290 LEU cc_start: 0.8357 (tp) cc_final: 0.8004 (pt) REVERT: A 311 ASP cc_start: 0.6418 (t0) cc_final: 0.5610 (t0) REVERT: A 326 ASN cc_start: 0.7955 (m-40) cc_final: 0.7412 (m-40) REVERT: A 338 GLN cc_start: 0.7838 (tp-100) cc_final: 0.7586 (tp-100) REVERT: A 344 GLU cc_start: 0.7741 (tt0) cc_final: 0.7498 (tt0) REVERT: A 351 ASN cc_start: 0.8624 (t0) cc_final: 0.8162 (t0) REVERT: A 363 TRP cc_start: 0.7594 (t60) cc_final: 0.7063 (t60) REVERT: A 367 ILE cc_start: 0.8711 (tt) cc_final: 0.8422 (pt) REVERT: A 383 ASN cc_start: 0.7067 (m110) cc_final: 0.6678 (m110) REVERT: A 406 ARG cc_start: 0.8243 (mpp-170) cc_final: 0.7882 (mpp-170) REVERT: A 409 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7962 (mt-10) REVERT: A 449 VAL cc_start: 0.8730 (p) cc_final: 0.8474 (t) REVERT: A 451 LEU cc_start: 0.8675 (tp) cc_final: 0.8436 (tt) REVERT: A 453 ARG cc_start: 0.8125 (ttt180) cc_final: 0.7701 (ttt-90) REVERT: A 458 GLN cc_start: 0.8107 (mt0) cc_final: 0.7777 (mt0) REVERT: A 461 GLU cc_start: 0.7326 (mt-10) cc_final: 0.7109 (mt-10) REVERT: A 467 GLN cc_start: 0.8153 (mt0) cc_final: 0.7698 (mt0) REVERT: A 486 MET cc_start: 0.8157 (mtp) cc_final: 0.7880 (mtp) REVERT: A 492 GLN cc_start: 0.7798 (mt0) cc_final: 0.7342 (mt0) REVERT: A 502 GLN cc_start: 0.8183 (tp40) cc_final: 0.7694 (tp40) REVERT: A 509 ASP cc_start: 0.7955 (m-30) cc_final: 0.7700 (m-30) REVERT: A 510 ILE cc_start: 0.8590 (mm) cc_final: 0.8176 (mm) REVERT: A 519 GLN cc_start: 0.7781 (mt0) cc_final: 0.7432 (mt0) REVERT: A 544 LYS cc_start: 0.8503 (tmmt) cc_final: 0.8149 (tmmt) REVERT: A 550 ASN cc_start: 0.8298 (t0) cc_final: 0.8054 (t0) REVERT: A 584 ASP cc_start: 0.7009 (m-30) cc_final: 0.6067 (m-30) REVERT: A 607 LYS cc_start: 0.8067 (tptt) cc_final: 0.7730 (tptt) REVERT: A 608 ASN cc_start: 0.8800 (t0) cc_final: 0.8083 (t0) REVERT: A 624 ASN cc_start: 0.8282 (m-40) cc_final: 0.7858 (p0) REVERT: B 61 ARG cc_start: 0.8418 (mtt90) cc_final: 0.7934 (mtm110) REVERT: B 79 ARG cc_start: 0.7342 (ptt90) cc_final: 0.6981 (ptm-80) REVERT: B 128 SER cc_start: 0.7393 (t) cc_final: 0.7013 (p) REVERT: B 152 GLU cc_start: 0.7817 (mm-30) cc_final: 0.6805 (mp0) REVERT: B 158 TRP cc_start: 0.8348 (t-100) cc_final: 0.8046 (t-100) REVERT: B 166 GLU cc_start: 0.7822 (mt-10) cc_final: 0.7482 (mt-10) REVERT: B 184 LYS cc_start: 0.8751 (mmmt) cc_final: 0.8489 (mmmt) REVERT: B 198 LEU cc_start: 0.7423 (OUTLIER) cc_final: 0.7085 (pp) REVERT: B 199 ARG cc_start: 0.7729 (mtp180) cc_final: 0.6974 (mtp-110) REVERT: B 223 GLU cc_start: 0.7076 (tm-30) cc_final: 0.6711 (tm-30) REVERT: B 255 ARG cc_start: 0.7677 (ttp80) cc_final: 0.7183 (ttp80) REVERT: B 266 GLU cc_start: 0.7232 (mm-30) cc_final: 0.6826 (mm-30) REVERT: B 295 LEU cc_start: 0.7878 (mm) cc_final: 0.7604 (mm) REVERT: B 305 VAL cc_start: 0.8542 (t) cc_final: 0.8234 (m) REVERT: B 310 ASP cc_start: 0.6363 (m-30) cc_final: 0.5546 (m-30) REVERT: B 324 LYS cc_start: 0.8585 (mttt) cc_final: 0.8179 (mttt) REVERT: B 326 ASN cc_start: 0.7844 (m-40) cc_final: 0.7420 (m-40) REVERT: B 329 ARG cc_start: 0.8183 (ptt180) cc_final: 0.6584 (ptm-80) REVERT: B 338 GLN cc_start: 0.7757 (tm-30) cc_final: 0.7511 (tp-100) REVERT: B 341 ARG cc_start: 0.8169 (mtt90) cc_final: 0.7581 (mpp80) REVERT: B 344 GLU cc_start: 0.7509 (tt0) cc_final: 0.7207 (tt0) REVERT: B 375 GLU cc_start: 0.8336 (mt-10) cc_final: 0.7964 (mm-30) REVERT: B 376 GLU cc_start: 0.8144 (mt-10) cc_final: 0.7921 (mt-10) REVERT: B 380 GLU cc_start: 0.7830 (tt0) cc_final: 0.7455 (tm-30) REVERT: B 383 ASN cc_start: 0.7465 (t0) cc_final: 0.7117 (t0) REVERT: B 400 ARG cc_start: 0.7782 (OUTLIER) cc_final: 0.7398 (ttp80) REVERT: B 406 ARG cc_start: 0.8190 (mpp-170) cc_final: 0.7847 (mtm-85) REVERT: B 432 LEU cc_start: 0.8481 (tp) cc_final: 0.8004 (mt) REVERT: B 453 ARG cc_start: 0.8123 (ttt180) cc_final: 0.7780 (ttt90) REVERT: B 467 GLN cc_start: 0.8176 (mt0) cc_final: 0.7248 (pm20) REVERT: B 502 GLN cc_start: 0.8127 (tp40) cc_final: 0.7784 (tp40) REVERT: B 509 ASP cc_start: 0.7701 (m-30) cc_final: 0.7084 (m-30) REVERT: B 537 TYR cc_start: 0.8569 (t80) cc_final: 0.8264 (t80) REVERT: B 549 ASN cc_start: 0.7327 (m-40) cc_final: 0.6818 (m-40) REVERT: B 608 ASN cc_start: 0.8739 (t0) cc_final: 0.8233 (t0) REVERT: C 61 ARG cc_start: 0.8072 (mtm-85) cc_final: 0.7728 (mtm-85) REVERT: C 69 ILE cc_start: 0.8356 (mm) cc_final: 0.8051 (tp) REVERT: C 101 SER cc_start: 0.7670 (m) cc_final: 0.7066 (t) REVERT: C 125 PHE cc_start: 0.7812 (t80) cc_final: 0.7584 (t80) REVERT: C 152 GLU cc_start: 0.7625 (mm-30) cc_final: 0.6529 (mp0) REVERT: C 166 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7374 (mt-10) REVERT: C 170 GLN cc_start: 0.7861 (tp40) cc_final: 0.7433 (tp40) REVERT: C 179 MET cc_start: 0.7668 (ptp) cc_final: 0.7302 (ptp) REVERT: C 184 LYS cc_start: 0.8897 (mmmt) cc_final: 0.8323 (mmmt) REVERT: C 199 ARG cc_start: 0.7804 (mtp180) cc_final: 0.6979 (mtp-110) REVERT: C 273 ASN cc_start: 0.8296 (t0) cc_final: 0.8063 (t0) REVERT: C 276 THR cc_start: 0.8570 (m) cc_final: 0.8234 (t) REVERT: C 310 ASP cc_start: 0.6873 (p0) cc_final: 0.6468 (p0) REVERT: C 326 ASN cc_start: 0.7917 (m-40) cc_final: 0.7491 (m-40) REVERT: C 328 LYS cc_start: 0.8085 (mttt) cc_final: 0.7683 (mttt) REVERT: C 329 ARG cc_start: 0.7933 (ptt180) cc_final: 0.6001 (ptm-80) REVERT: C 338 GLN cc_start: 0.7947 (tm-30) cc_final: 0.7627 (tm-30) REVERT: C 351 ASN cc_start: 0.8472 (t0) cc_final: 0.8051 (t0) REVERT: C 363 TRP cc_start: 0.7496 (t60) cc_final: 0.7029 (t60) REVERT: C 367 ILE cc_start: 0.8601 (tt) cc_final: 0.8258 (pt) REVERT: C 383 ASN cc_start: 0.7057 (m110) cc_final: 0.6820 (m-40) REVERT: C 406 ARG cc_start: 0.8184 (mpp-170) cc_final: 0.7708 (mtm-85) REVERT: C 427 GLU cc_start: 0.8218 (tp30) cc_final: 0.7807 (tp30) REVERT: C 431 ASP cc_start: 0.8466 (t0) cc_final: 0.8187 (t0) REVERT: C 449 VAL cc_start: 0.8713 (p) cc_final: 0.8487 (t) REVERT: C 453 ARG cc_start: 0.8218 (ttt180) cc_final: 0.8005 (ttp80) REVERT: C 461 GLU cc_start: 0.7505 (mt-10) cc_final: 0.7249 (mt-10) REVERT: C 474 TRP cc_start: 0.8433 (m100) cc_final: 0.7579 (m100) REVERT: C 495 ARG cc_start: 0.7730 (tmt170) cc_final: 0.7427 (tmt-80) REVERT: C 502 GLN cc_start: 0.8364 (tp-100) cc_final: 0.8076 (tp-100) REVERT: C 510 ILE cc_start: 0.8541 (mm) cc_final: 0.8168 (mm) REVERT: C 514 ILE cc_start: 0.8039 (mm) cc_final: 0.7768 (mm) REVERT: C 541 VAL cc_start: 0.8845 (t) cc_final: 0.8126 (p) REVERT: C 544 LYS cc_start: 0.8517 (tmmt) cc_final: 0.8297 (tmmt) REVERT: C 554 THR cc_start: 0.8089 (m) cc_final: 0.7625 (t) REVERT: C 584 ASP cc_start: 0.7099 (m-30) cc_final: 0.6374 (m-30) REVERT: C 607 LYS cc_start: 0.7886 (tptt) cc_final: 0.7372 (tptt) REVERT: C 608 ASN cc_start: 0.8692 (t0) cc_final: 0.7975 (t0) REVERT: D 61 ARG cc_start: 0.8483 (mtm110) cc_final: 0.8117 (mtm-85) REVERT: D 79 ARG cc_start: 0.7653 (ptt90) cc_final: 0.6985 (ptt90) REVERT: D 125 PHE cc_start: 0.7923 (t80) cc_final: 0.7654 (t80) REVERT: D 177 ASP cc_start: 0.6784 (p0) cc_final: 0.6543 (p0) REVERT: D 219 LEU cc_start: 0.7907 (mt) cc_final: 0.7625 (mt) REVERT: D 223 GLU cc_start: 0.6889 (tm-30) cc_final: 0.6259 (tm-30) REVERT: D 234 GLU cc_start: 0.6860 (tm-30) cc_final: 0.6312 (tm-30) REVERT: D 295 LEU cc_start: 0.7738 (mt) cc_final: 0.7532 (mm) REVERT: D 326 ASN cc_start: 0.7855 (m-40) cc_final: 0.7448 (m-40) REVERT: D 341 ARG cc_start: 0.8071 (mtt90) cc_final: 0.6983 (mtt90) REVERT: D 367 ILE cc_start: 0.8674 (OUTLIER) cc_final: 0.8447 (pt) REVERT: D 383 ASN cc_start: 0.7814 (m110) cc_final: 0.7522 (m110) REVERT: D 400 ARG cc_start: 0.7597 (ptp-170) cc_final: 0.7199 (ttp80) REVERT: D 406 ARG cc_start: 0.8266 (mpp-170) cc_final: 0.7924 (mpp-170) REVERT: D 425 ILE cc_start: 0.7202 (tp) cc_final: 0.6862 (tp) REVERT: D 427 GLU cc_start: 0.8356 (tp30) cc_final: 0.8135 (tp30) REVERT: D 431 ASP cc_start: 0.8498 (t0) cc_final: 0.7869 (t70) REVERT: D 432 LEU cc_start: 0.8742 (tp) cc_final: 0.8135 (mt) REVERT: D 449 VAL cc_start: 0.8530 (p) cc_final: 0.8307 (t) REVERT: D 453 ARG cc_start: 0.8200 (ttt180) cc_final: 0.7857 (ttt90) REVERT: D 464 LEU cc_start: 0.8350 (mt) cc_final: 0.8150 (mp) REVERT: D 467 GLN cc_start: 0.8294 (mt0) cc_final: 0.7660 (mp10) REVERT: D 509 ASP cc_start: 0.7854 (m-30) cc_final: 0.7510 (m-30) REVERT: D 537 TYR cc_start: 0.8545 (t80) cc_final: 0.8125 (t80) REVERT: D 541 VAL cc_start: 0.8812 (t) cc_final: 0.8582 (t) REVERT: D 549 ASN cc_start: 0.7316 (m-40) cc_final: 0.7080 (m-40) REVERT: D 608 ASN cc_start: 0.8807 (t0) cc_final: 0.8340 (t0) REVERT: E 61 ARG cc_start: 0.8353 (mtm-85) cc_final: 0.8004 (mtm110) REVERT: E 79 ARG cc_start: 0.7386 (ptt90) cc_final: 0.7064 (ptm-80) REVERT: E 101 SER cc_start: 0.7599 (m) cc_final: 0.7255 (t) REVERT: E 113 CYS cc_start: 0.7739 (t) cc_final: 0.7510 (t) REVERT: E 125 PHE cc_start: 0.7944 (t80) cc_final: 0.7710 (t80) REVERT: E 158 TRP cc_start: 0.8554 (t-100) cc_final: 0.8325 (t-100) REVERT: E 170 GLN cc_start: 0.8030 (tm-30) cc_final: 0.7665 (pp30) REVERT: E 179 MET cc_start: 0.7617 (ptp) cc_final: 0.7210 (ptp) REVERT: E 184 LYS cc_start: 0.8962 (mmmt) cc_final: 0.8697 (mmmt) REVERT: E 199 ARG cc_start: 0.7817 (mtp180) cc_final: 0.7321 (mtp180) REVERT: E 240 ARG cc_start: 0.7735 (OUTLIER) cc_final: 0.7402 (ptt180) REVERT: E 255 ARG cc_start: 0.7851 (ttp80) cc_final: 0.7439 (ttp80) REVERT: E 316 GLU cc_start: 0.7169 (mm-30) cc_final: 0.6870 (mm-30) REVERT: E 326 ASN cc_start: 0.7816 (m-40) cc_final: 0.7354 (m-40) REVERT: E 328 LYS cc_start: 0.7990 (mttt) cc_final: 0.7548 (mttt) REVERT: E 338 GLN cc_start: 0.7796 (tp40) cc_final: 0.7585 (tp-100) REVERT: E 351 ASN cc_start: 0.8492 (t0) cc_final: 0.8133 (t0) REVERT: E 363 TRP cc_start: 0.7577 (t60) cc_final: 0.7165 (t60) REVERT: E 367 ILE cc_start: 0.8596 (tt) cc_final: 0.8372 (pt) REVERT: E 374 ARG cc_start: 0.8180 (ttt90) cc_final: 0.7948 (ttt180) REVERT: E 394 ARG cc_start: 0.7868 (mtm-85) cc_final: 0.7523 (mtm180) REVERT: E 406 ARG cc_start: 0.8270 (mpp-170) cc_final: 0.7842 (mpp-170) REVERT: E 409 GLU cc_start: 0.8396 (mt-10) cc_final: 0.8144 (mt-10) REVERT: E 427 GLU cc_start: 0.8137 (tp30) cc_final: 0.7677 (tp30) REVERT: E 432 LEU cc_start: 0.8515 (tp) cc_final: 0.8170 (mt) REVERT: E 449 VAL cc_start: 0.8467 (p) cc_final: 0.8257 (t) REVERT: E 453 ARG cc_start: 0.7962 (ttt180) cc_final: 0.7635 (ttt90) REVERT: E 467 GLN cc_start: 0.8123 (mt0) cc_final: 0.7876 (pt0) REVERT: E 470 LYS cc_start: 0.8249 (mttt) cc_final: 0.7957 (mttt) REVERT: E 474 TRP cc_start: 0.8353 (m100) cc_final: 0.7637 (m100) REVERT: E 486 MET cc_start: 0.7999 (mtp) cc_final: 0.7736 (mtp) REVERT: E 496 THR cc_start: 0.8021 (m) cc_final: 0.7805 (p) REVERT: E 510 ILE cc_start: 0.8474 (mm) cc_final: 0.8040 (mm) REVERT: E 544 LYS cc_start: 0.8506 (tmmt) cc_final: 0.8232 (tmmt) REVERT: E 607 LYS cc_start: 0.7853 (tptt) cc_final: 0.7415 (tptt) REVERT: E 608 ASN cc_start: 0.8712 (t0) cc_final: 0.8001 (t0) REVERT: F 65 ARG cc_start: 0.8482 (ttm110) cc_final: 0.8179 (ptp-110) REVERT: F 79 ARG cc_start: 0.7570 (ptt90) cc_final: 0.6921 (ttp-110) REVERT: F 119 GLU cc_start: 0.6569 (tp30) cc_final: 0.6316 (tp30) REVERT: F 184 LYS cc_start: 0.8740 (mmmt) cc_final: 0.8520 (mmmt) REVERT: F 199 ARG cc_start: 0.7888 (mtp180) cc_final: 0.7527 (mtp180) REVERT: F 240 ARG cc_start: 0.7944 (OUTLIER) cc_final: 0.7657 (ttp80) REVERT: F 255 ARG cc_start: 0.7607 (ttp80) cc_final: 0.7120 (ttp80) REVERT: F 266 GLU cc_start: 0.7201 (mm-30) cc_final: 0.6788 (mm-30) REVERT: F 304 ILE cc_start: 0.7192 (mt) cc_final: 0.6892 (mp) REVERT: F 326 ASN cc_start: 0.7900 (m-40) cc_final: 0.7435 (m-40) REVERT: F 328 LYS cc_start: 0.8296 (mttt) cc_final: 0.7795 (mttt) REVERT: F 329 ARG cc_start: 0.8051 (ptt180) cc_final: 0.5943 (ptt90) REVERT: F 338 GLN cc_start: 0.7729 (tp40) cc_final: 0.7081 (tp-100) REVERT: F 347 ASN cc_start: 0.7661 (m-40) cc_final: 0.7349 (m-40) REVERT: F 350 PHE cc_start: 0.8149 (m-80) cc_final: 0.7511 (m-80) REVERT: F 363 TRP cc_start: 0.7397 (t60) cc_final: 0.6988 (t60) REVERT: F 374 ARG cc_start: 0.8111 (ttt180) cc_final: 0.7722 (ttt-90) REVERT: F 394 ARG cc_start: 0.7898 (mtm180) cc_final: 0.7571 (mtm180) REVERT: F 425 ILE cc_start: 0.7156 (tp) cc_final: 0.6779 (tp) REVERT: F 431 ASP cc_start: 0.8320 (t0) cc_final: 0.7362 (t0) REVERT: F 449 VAL cc_start: 0.8545 (p) cc_final: 0.8341 (t) REVERT: F 453 ARG cc_start: 0.8250 (ttt180) cc_final: 0.7803 (ttt90) REVERT: F 455 MET cc_start: 0.8231 (ttm) cc_final: 0.8004 (mtt) REVERT: F 467 GLN cc_start: 0.7833 (OUTLIER) cc_final: 0.7156 (mp10) REVERT: F 499 ASP cc_start: 0.7329 (p0) cc_final: 0.6927 (p0) REVERT: F 541 VAL cc_start: 0.8907 (t) cc_final: 0.8529 (p) REVERT: F 544 LYS cc_start: 0.8498 (tmmt) cc_final: 0.8287 (tmmt) REVERT: F 549 ASN cc_start: 0.7236 (m-40) cc_final: 0.7008 (m-40) REVERT: F 607 LYS cc_start: 0.7925 (tptt) cc_final: 0.7402 (tptt) REVERT: F 608 ASN cc_start: 0.8653 (t0) cc_final: 0.7846 (t0) REVERT: G 67 HIS cc_start: 0.8426 (OUTLIER) cc_final: 0.7951 (t70) REVERT: G 79 ARG cc_start: 0.7620 (ptt90) cc_final: 0.7002 (ttp-110) REVERT: G 101 SER cc_start: 0.7271 (m) cc_final: 0.6773 (t) REVERT: G 179 MET cc_start: 0.7669 (ptp) cc_final: 0.7425 (ptp) REVERT: G 282 THR cc_start: 0.8243 (p) cc_final: 0.7931 (t) REVERT: G 326 ASN cc_start: 0.8060 (m-40) cc_final: 0.7569 (m-40) REVERT: G 328 LYS cc_start: 0.8055 (mttt) cc_final: 0.7630 (mttt) REVERT: G 351 ASN cc_start: 0.8522 (t0) cc_final: 0.8142 (t0) REVERT: G 363 TRP cc_start: 0.7633 (t60) cc_final: 0.7143 (t60) REVERT: G 367 ILE cc_start: 0.8608 (tt) cc_final: 0.8354 (pt) REVERT: G 381 LEU cc_start: 0.8736 (tp) cc_final: 0.8460 (tp) REVERT: G 383 ASN cc_start: 0.7086 (m110) cc_final: 0.6631 (m110) REVERT: G 394 ARG cc_start: 0.8107 (mtm-85) cc_final: 0.7725 (mtm-85) REVERT: G 406 ARG cc_start: 0.8377 (mpp-170) cc_final: 0.7978 (mpp-170) REVERT: G 409 GLU cc_start: 0.8394 (mt-10) cc_final: 0.8116 (mt-10) REVERT: G 427 GLU cc_start: 0.8086 (tp30) cc_final: 0.7577 (tp30) REVERT: G 453 ARG cc_start: 0.8073 (ttt180) cc_final: 0.7818 (ttt90) REVERT: G 461 GLU cc_start: 0.7508 (mt-10) cc_final: 0.7100 (mt-10) REVERT: G 467 GLN cc_start: 0.8205 (mt0) cc_final: 0.7731 (pm20) REVERT: G 474 TRP cc_start: 0.8350 (m100) cc_final: 0.7745 (m100) REVERT: G 510 ILE cc_start: 0.8435 (mm) cc_final: 0.8096 (mm) REVERT: G 514 ILE cc_start: 0.8336 (mm) cc_final: 0.8076 (mm) REVERT: G 541 VAL cc_start: 0.8913 (t) cc_final: 0.8220 (p) REVERT: G 544 LYS cc_start: 0.8592 (tmmt) cc_final: 0.8336 (tmmt) REVERT: G 554 THR cc_start: 0.8036 (m) cc_final: 0.7703 (t) REVERT: G 584 ASP cc_start: 0.7261 (m-30) cc_final: 0.6974 (m-30) REVERT: G 601 ARG cc_start: 0.7486 (mpt-90) cc_final: 0.7122 (mpt-90) REVERT: G 608 ASN cc_start: 0.8640 (t0) cc_final: 0.8063 (t0) REVERT: H 61 ARG cc_start: 0.8217 (mtm110) cc_final: 0.7620 (mtm110) REVERT: H 69 ILE cc_start: 0.8430 (mm) cc_final: 0.8164 (tp) REVERT: H 79 ARG cc_start: 0.7384 (ptt90) cc_final: 0.7125 (ptm-80) REVERT: H 125 PHE cc_start: 0.7925 (t80) cc_final: 0.7695 (t80) REVERT: H 158 TRP cc_start: 0.8497 (t-100) cc_final: 0.8127 (t-100) REVERT: H 166 GLU cc_start: 0.7700 (mt-10) cc_final: 0.7466 (mp0) REVERT: H 184 LYS cc_start: 0.8777 (mmmt) cc_final: 0.8409 (mmmt) REVERT: H 199 ARG cc_start: 0.7804 (mtp180) cc_final: 0.7590 (mtp180) REVERT: H 223 GLU cc_start: 0.6980 (tm-30) cc_final: 0.6157 (tm-30) REVERT: H 234 GLU cc_start: 0.6997 (tt0) cc_final: 0.6424 (tt0) REVERT: H 240 ARG cc_start: 0.7884 (OUTLIER) cc_final: 0.7540 (ptp90) REVERT: H 285 ARG cc_start: 0.7391 (mtm-85) cc_final: 0.6890 (ttm110) REVERT: H 305 VAL cc_start: 0.8491 (t) cc_final: 0.8101 (m) REVERT: H 326 ASN cc_start: 0.7866 (m-40) cc_final: 0.7479 (m-40) REVERT: H 328 LYS cc_start: 0.8232 (mttt) cc_final: 0.7911 (mttt) REVERT: H 367 ILE cc_start: 0.8639 (tt) cc_final: 0.8392 (pt) REVERT: H 380 GLU cc_start: 0.7948 (tt0) cc_final: 0.7691 (tt0) REVERT: H 383 ASN cc_start: 0.7481 (m110) cc_final: 0.7229 (m110) REVERT: H 406 ARG cc_start: 0.8343 (mpp-170) cc_final: 0.8122 (mpp-170) REVERT: H 425 ILE cc_start: 0.7265 (tp) cc_final: 0.6932 (tp) REVERT: H 428 TYR cc_start: 0.7543 (t80) cc_final: 0.7066 (t80) REVERT: H 431 ASP cc_start: 0.8420 (t0) cc_final: 0.7799 (t0) REVERT: H 432 LEU cc_start: 0.8569 (tp) cc_final: 0.8249 (mt) REVERT: H 453 ARG cc_start: 0.8323 (ttt180) cc_final: 0.7892 (ttt90) REVERT: H 464 LEU cc_start: 0.8384 (mt) cc_final: 0.8096 (mt) REVERT: H 467 GLN cc_start: 0.8248 (mt0) cc_final: 0.7372 (mp10) REVERT: H 544 LYS cc_start: 0.8585 (tmmt) cc_final: 0.8356 (tmmt) REVERT: H 549 ASN cc_start: 0.7303 (m-40) cc_final: 0.7021 (m-40) REVERT: H 608 ASN cc_start: 0.8902 (t0) cc_final: 0.8516 (t0) outliers start: 118 outliers final: 90 residues processed: 1235 average time/residue: 0.5098 time to fit residues: 959.2506 Evaluate side-chains 1234 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 1134 time to evaluate : 3.321 ------------------------------------------------------------------------------- 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 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 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 198 LEU Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 400 ARG 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 238 ILE 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 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 114 MET Chi-restraints excluded: chain D residue 171 GLU 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 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 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 F residue 67 HIS 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 381 LEU Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 467 GLN 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 67 HIS Chi-restraints excluded: chain G residue 114 MET 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 376 GLU 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 55 VAL Chi-restraints excluded: chain H residue 67 HIS Chi-restraints excluded: chain H residue 103 PHE Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 240 ARG Chi-restraints excluded: chain H residue 261 VAL 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 411 THR 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 241 optimal weight: 3.9990 chunk 246 optimal weight: 0.9990 chunk 378 optimal weight: 0.7980 chunk 154 optimal weight: 0.8980 chunk 35 optimal weight: 0.7980 chunk 46 optimal weight: 3.9990 chunk 370 optimal weight: 2.9990 chunk 85 optimal weight: 0.8980 chunk 139 optimal weight: 0.0970 chunk 270 optimal weight: 3.9990 chunk 168 optimal weight: 0.1980 overall best weight: 0.5578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 170 GLN A 624 ASN B 372 GLN B 458 GLN B 535 GLN C 67 HIS C 399 ASN C 458 GLN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 604 GLN ** D 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 399 ASN ** E 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 338 GLN G 399 ASN G 519 GLN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 339 GLN H 383 ASN H 399 ASN ** H 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3821 r_free = 0.3821 target = 0.140304 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3412 r_free = 0.3412 target = 0.112909 restraints weight = 59400.276| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3476 r_free = 0.3476 target = 0.117135 restraints weight = 30853.476| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.120046 restraints weight = 19893.539| |-----------------------------------------------------------------------------| r_work (final): 0.3515 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7281 moved from start: 0.3734 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 33757 Z= 0.135 Angle : 0.599 7.991 45697 Z= 0.308 Chirality : 0.044 0.192 5059 Planarity : 0.004 0.054 5909 Dihedral : 4.854 57.927 4522 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 11.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.29 % Favored : 94.71 % Rotamer: Outliers : 3.33 % Allowed : 18.47 % Favored : 78.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.27 (0.14), residues: 4004 helix: 0.72 (0.13), residues: 1482 sheet: -0.30 (0.18), residues: 947 loop : -0.86 (0.16), residues: 1575 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 441 HIS 0.004 0.001 HIS B 67 PHE 0.021 0.001 PHE D 444 TYR 0.018 0.002 TYR H 537 ARG 0.010 0.000 ARG C 255 Details of bonding type rmsd hydrogen bonds : bond 0.03382 ( 1389) hydrogen bonds : angle 5.71972 ( 3813) covalent geometry : bond 0.00299 (33757) covalent geometry : angle 0.59895 (45697) *********************** 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 1289 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 1170 time to evaluate : 3.669 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: A 61 ARG cc_start: 0.8139 (mtt180) cc_final: 0.7755 (mtm110) REVERT: A 67 HIS cc_start: 0.8556 (t70) cc_final: 0.8295 (t70) REVERT: A 79 ARG cc_start: 0.7493 (ptt90) cc_final: 0.7155 (ptm-80) REVERT: A 101 SER cc_start: 0.7583 (m) cc_final: 0.7348 (t) REVERT: A 113 CYS cc_start: 0.7374 (t) cc_final: 0.7034 (t) REVERT: A 152 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7749 (mm-30) REVERT: A 166 GLU cc_start: 0.7703 (mt-10) cc_final: 0.7232 (mp0) REVERT: A 179 MET cc_start: 0.7693 (ptp) cc_final: 0.7309 (ptp) REVERT: A 184 LYS cc_start: 0.8772 (mmmt) cc_final: 0.8125 (mmmt) REVERT: A 199 ARG cc_start: 0.7933 (mtp180) cc_final: 0.7294 (mtp180) REVERT: A 240 ARG cc_start: 0.7635 (OUTLIER) cc_final: 0.7307 (ptt180) REVERT: A 261 VAL cc_start: 0.8207 (OUTLIER) cc_final: 0.7896 (p) REVERT: A 310 ASP cc_start: 0.6286 (m-30) cc_final: 0.6029 (m-30) REVERT: A 311 ASP cc_start: 0.6163 (t0) cc_final: 0.5686 (t0) REVERT: A 326 ASN cc_start: 0.7973 (m-40) cc_final: 0.7454 (m-40) REVERT: A 344 GLU cc_start: 0.7713 (tt0) cc_final: 0.7451 (tt0) REVERT: A 351 ASN cc_start: 0.8639 (t0) cc_final: 0.8175 (t0) REVERT: A 363 TRP cc_start: 0.7612 (t60) cc_final: 0.7076 (t60) REVERT: A 367 ILE cc_start: 0.8694 (tt) cc_final: 0.8419 (pt) REVERT: A 383 ASN cc_start: 0.7020 (m110) cc_final: 0.6618 (m110) REVERT: A 406 ARG cc_start: 0.8265 (mpp-170) cc_final: 0.7963 (mpp-170) REVERT: A 432 LEU cc_start: 0.8365 (mt) cc_final: 0.8134 (tp) REVERT: A 449 VAL cc_start: 0.8708 (p) cc_final: 0.8470 (t) REVERT: A 451 LEU cc_start: 0.8651 (tp) cc_final: 0.8403 (tt) REVERT: A 453 ARG cc_start: 0.8142 (ttt180) cc_final: 0.7720 (ttt-90) REVERT: A 458 GLN cc_start: 0.8128 (mt0) cc_final: 0.7783 (mt0) REVERT: A 461 GLU cc_start: 0.7397 (mt-10) cc_final: 0.7144 (mt-10) REVERT: A 467 GLN cc_start: 0.8191 (mt0) cc_final: 0.7728 (mt0) REVERT: A 486 MET cc_start: 0.8132 (mtp) cc_final: 0.7882 (mtp) REVERT: A 492 GLN cc_start: 0.7790 (mt0) cc_final: 0.7300 (mt0) REVERT: A 502 GLN cc_start: 0.8213 (tp40) cc_final: 0.7720 (tp40) REVERT: A 510 ILE cc_start: 0.8586 (mm) cc_final: 0.8166 (mm) REVERT: A 519 GLN cc_start: 0.7803 (mt0) cc_final: 0.7432 (mt0) REVERT: A 544 LYS cc_start: 0.8470 (tmmt) cc_final: 0.8166 (tmmt) REVERT: A 550 ASN cc_start: 0.8291 (t0) cc_final: 0.8062 (t0) REVERT: A 584 ASP cc_start: 0.6927 (m-30) cc_final: 0.6234 (m-30) REVERT: A 607 LYS cc_start: 0.7949 (tptt) cc_final: 0.7571 (tptt) REVERT: A 608 ASN cc_start: 0.8817 (t0) cc_final: 0.8052 (t0) REVERT: B 61 ARG cc_start: 0.8275 (mtt90) cc_final: 0.7823 (mtm110) REVERT: B 69 ILE cc_start: 0.8313 (mm) cc_final: 0.7988 (tp) REVERT: B 79 ARG cc_start: 0.7377 (ptt90) cc_final: 0.7050 (ptm-80) REVERT: B 128 SER cc_start: 0.7344 (t) cc_final: 0.6943 (p) REVERT: B 152 GLU cc_start: 0.7686 (mm-30) cc_final: 0.6541 (mp0) REVERT: B 158 TRP cc_start: 0.8343 (t-100) cc_final: 0.8030 (t-100) REVERT: B 170 GLN cc_start: 0.8119 (OUTLIER) cc_final: 0.7749 (pp30) REVERT: B 184 LYS cc_start: 0.8765 (mmmt) cc_final: 0.8492 (mmmt) REVERT: B 198 LEU cc_start: 0.7463 (OUTLIER) cc_final: 0.7156 (pp) REVERT: B 223 GLU cc_start: 0.7044 (tm-30) cc_final: 0.6373 (tm-30) REVERT: B 255 ARG cc_start: 0.7693 (ttp80) cc_final: 0.7183 (ttp80) REVERT: B 295 LEU cc_start: 0.7886 (mm) cc_final: 0.7579 (mm) REVERT: B 305 VAL cc_start: 0.8539 (t) cc_final: 0.8222 (m) REVERT: B 324 LYS cc_start: 0.8622 (mttt) cc_final: 0.8254 (mttt) REVERT: B 326 ASN cc_start: 0.7854 (m-40) cc_final: 0.7385 (m-40) REVERT: B 338 GLN cc_start: 0.7742 (tm-30) cc_final: 0.7306 (tm-30) REVERT: B 344 GLU cc_start: 0.7524 (tt0) cc_final: 0.7210 (tt0) REVERT: B 350 PHE cc_start: 0.8303 (m-10) cc_final: 0.7987 (m-80) REVERT: B 380 GLU cc_start: 0.7840 (tt0) cc_final: 0.7508 (tm-30) REVERT: B 383 ASN cc_start: 0.7523 (t0) cc_final: 0.7105 (t0) REVERT: B 400 ARG cc_start: 0.7759 (OUTLIER) cc_final: 0.7386 (ttp80) REVERT: B 406 ARG cc_start: 0.8114 (mpp-170) cc_final: 0.7752 (mtm-85) REVERT: B 432 LEU cc_start: 0.8442 (tp) cc_final: 0.7878 (mt) REVERT: B 453 ARG cc_start: 0.8109 (ttt180) cc_final: 0.7886 (ttt180) REVERT: B 467 GLN cc_start: 0.8257 (mt0) cc_final: 0.7349 (pm20) REVERT: B 499 ASP cc_start: 0.7503 (p0) cc_final: 0.6952 (p0) REVERT: B 502 GLN cc_start: 0.8070 (tp40) cc_final: 0.7666 (tp40) REVERT: B 509 ASP cc_start: 0.7721 (m-30) cc_final: 0.7117 (m-30) REVERT: B 549 ASN cc_start: 0.7315 (m-40) cc_final: 0.6721 (m-40) REVERT: B 608 ASN cc_start: 0.8742 (t0) cc_final: 0.8255 (t0) REVERT: C 61 ARG cc_start: 0.8136 (mtm-85) cc_final: 0.7780 (mtm-85) REVERT: C 67 HIS cc_start: 0.8442 (t-90) cc_final: 0.8211 (t70) REVERT: C 101 SER cc_start: 0.7670 (m) cc_final: 0.7069 (t) REVERT: C 105 ASP cc_start: 0.7204 (m-30) cc_final: 0.6865 (m-30) REVERT: C 125 PHE cc_start: 0.7812 (t80) cc_final: 0.7553 (t80) REVERT: C 152 GLU cc_start: 0.7616 (mm-30) cc_final: 0.6473 (mp0) REVERT: C 166 GLU cc_start: 0.8106 (mt-10) cc_final: 0.7344 (mt-10) REVERT: C 170 GLN cc_start: 0.7852 (tp40) cc_final: 0.7442 (tp40) REVERT: C 179 MET cc_start: 0.7671 (ptp) cc_final: 0.7307 (ptp) REVERT: C 184 LYS cc_start: 0.8911 (mmmt) cc_final: 0.8320 (mmmt) REVERT: C 199 ARG cc_start: 0.7801 (mtp180) cc_final: 0.6983 (mtp-110) REVERT: C 240 ARG cc_start: 0.7493 (ptp-170) cc_final: 0.7235 (ttp-110) REVERT: C 255 ARG cc_start: 0.7943 (ttp80) cc_final: 0.7729 (ttp80) REVERT: C 273 ASN cc_start: 0.8241 (t0) cc_final: 0.8012 (t0) REVERT: C 276 THR cc_start: 0.8522 (m) cc_final: 0.8216 (t) REVERT: C 310 ASP cc_start: 0.6874 (p0) cc_final: 0.6635 (p0) REVERT: C 326 ASN cc_start: 0.7922 (m-40) cc_final: 0.7501 (m-40) REVERT: C 328 LYS cc_start: 0.8102 (mttt) cc_final: 0.7701 (mttt) REVERT: C 329 ARG cc_start: 0.7948 (ptt180) cc_final: 0.6009 (ptm-80) REVERT: C 338 GLN cc_start: 0.7950 (tm-30) cc_final: 0.7459 (tm-30) REVERT: C 351 ASN cc_start: 0.8475 (t0) cc_final: 0.8049 (t0) REVERT: C 363 TRP cc_start: 0.7525 (t60) cc_final: 0.7098 (t60) REVERT: C 367 ILE cc_start: 0.8519 (tt) cc_final: 0.8251 (pt) REVERT: C 374 ARG cc_start: 0.8420 (ttp80) cc_final: 0.8099 (ttt180) REVERT: C 383 ASN cc_start: 0.7069 (m110) cc_final: 0.6798 (m-40) REVERT: C 406 ARG cc_start: 0.7977 (mpp-170) cc_final: 0.7653 (mtm-85) REVERT: C 427 GLU cc_start: 0.8231 (tp30) cc_final: 0.7840 (tp30) REVERT: C 431 ASP cc_start: 0.8488 (t0) cc_final: 0.8195 (t0) REVERT: C 461 GLU cc_start: 0.7545 (mt-10) cc_final: 0.7227 (mt-10) REVERT: C 465 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7638 (pm20) REVERT: C 495 ARG cc_start: 0.7748 (tmt170) cc_final: 0.7343 (tmt-80) REVERT: C 499 ASP cc_start: 0.7493 (p0) cc_final: 0.6558 (p0) REVERT: C 502 GLN cc_start: 0.8365 (tp-100) cc_final: 0.8062 (tp-100) REVERT: C 510 ILE cc_start: 0.8506 (mm) cc_final: 0.8145 (mm) REVERT: C 514 ILE cc_start: 0.8050 (mm) cc_final: 0.7781 (mm) REVERT: C 541 VAL cc_start: 0.8877 (t) cc_final: 0.8147 (p) REVERT: C 544 LYS cc_start: 0.8527 (tmmt) cc_final: 0.8291 (tmmt) REVERT: C 554 THR cc_start: 0.8060 (m) cc_final: 0.7635 (t) REVERT: C 584 ASP cc_start: 0.7176 (m-30) cc_final: 0.6351 (m-30) REVERT: C 607 LYS cc_start: 0.7875 (tptt) cc_final: 0.7376 (tptt) REVERT: C 608 ASN cc_start: 0.8693 (t0) cc_final: 0.7978 (t0) REVERT: D 61 ARG cc_start: 0.8483 (mtm110) cc_final: 0.8016 (mtm-85) REVERT: D 79 ARG cc_start: 0.7605 (ptt90) cc_final: 0.6950 (ptt90) REVERT: D 125 PHE cc_start: 0.7918 (t80) cc_final: 0.7656 (t80) REVERT: D 158 TRP cc_start: 0.8446 (t-100) cc_final: 0.7854 (t-100) REVERT: D 177 ASP cc_start: 0.6725 (p0) cc_final: 0.6492 (p0) REVERT: D 219 LEU cc_start: 0.7896 (mt) cc_final: 0.7576 (mt) REVERT: D 223 GLU cc_start: 0.6907 (tm-30) cc_final: 0.6240 (tm-30) REVERT: D 234 GLU cc_start: 0.6867 (tm-30) cc_final: 0.6390 (tm-30) REVERT: D 295 LEU cc_start: 0.7732 (mt) cc_final: 0.7514 (mm) REVERT: D 305 VAL cc_start: 0.8513 (t) cc_final: 0.8168 (m) REVERT: D 326 ASN cc_start: 0.7833 (m-40) cc_final: 0.7420 (m-40) REVERT: D 341 ARG cc_start: 0.7990 (mtt90) cc_final: 0.7421 (mtm180) REVERT: D 347 ASN cc_start: 0.7695 (m-40) cc_final: 0.7386 (m-40) REVERT: D 367 ILE cc_start: 0.8674 (OUTLIER) cc_final: 0.8442 (pt) REVERT: D 383 ASN cc_start: 0.7760 (m110) cc_final: 0.7366 (m110) REVERT: D 400 ARG cc_start: 0.7628 (ptp-170) cc_final: 0.7231 (ttp80) REVERT: D 406 ARG cc_start: 0.8284 (mpp-170) cc_final: 0.7901 (mtm-85) REVERT: D 425 ILE cc_start: 0.7163 (tp) cc_final: 0.6802 (tp) REVERT: D 432 LEU cc_start: 0.8703 (tp) cc_final: 0.8370 (mt) REVERT: D 449 VAL cc_start: 0.8536 (p) cc_final: 0.8318 (t) REVERT: D 453 ARG cc_start: 0.8162 (ttt180) cc_final: 0.7831 (ttt90) REVERT: D 467 GLN cc_start: 0.8313 (mt0) cc_final: 0.8049 (pt0) REVERT: D 484 TYR cc_start: 0.8409 (m-80) cc_final: 0.7728 (m-10) REVERT: D 509 ASP cc_start: 0.7833 (m-30) cc_final: 0.7504 (m-30) REVERT: D 537 TYR cc_start: 0.8544 (t80) cc_final: 0.8139 (t80) REVERT: D 541 VAL cc_start: 0.8793 (t) cc_final: 0.8572 (t) REVERT: D 549 ASN cc_start: 0.7302 (m-40) cc_final: 0.7059 (m-40) REVERT: D 608 ASN cc_start: 0.8810 (t0) cc_final: 0.8289 (t0) REVERT: E 61 ARG cc_start: 0.8363 (mtm-85) cc_final: 0.7791 (mtm110) REVERT: E 62 GLN cc_start: 0.8647 (pp30) cc_final: 0.8359 (pp30) REVERT: E 65 ARG cc_start: 0.8749 (mmm-85) cc_final: 0.8461 (mmm160) REVERT: E 69 ILE cc_start: 0.8535 (mm) cc_final: 0.8305 (tp) REVERT: E 79 ARG cc_start: 0.7390 (ptt90) cc_final: 0.7058 (ptm-80) REVERT: E 101 SER cc_start: 0.7619 (m) cc_final: 0.7256 (t) REVERT: E 113 CYS cc_start: 0.7756 (t) cc_final: 0.7495 (t) REVERT: E 125 PHE cc_start: 0.7896 (t80) cc_final: 0.7654 (t80) REVERT: E 158 TRP cc_start: 0.8564 (t-100) cc_final: 0.8338 (t-100) REVERT: E 170 GLN cc_start: 0.8012 (tm-30) cc_final: 0.7645 (pp30) REVERT: E 179 MET cc_start: 0.7662 (ptp) cc_final: 0.7258 (ptp) REVERT: E 184 LYS cc_start: 0.8964 (mmmt) cc_final: 0.8694 (mmmt) REVERT: E 199 ARG cc_start: 0.7805 (mtp180) cc_final: 0.7244 (mtp180) REVERT: E 240 ARG cc_start: 0.7695 (OUTLIER) cc_final: 0.7357 (ptt180) REVERT: E 255 ARG cc_start: 0.7874 (ttp80) cc_final: 0.7436 (ttp80) REVERT: E 291 PRO cc_start: 0.8491 (Cg_exo) cc_final: 0.8229 (Cg_endo) REVERT: E 311 ASP cc_start: 0.6439 (t0) cc_final: 0.6103 (t0) REVERT: E 316 GLU cc_start: 0.7212 (mm-30) cc_final: 0.6890 (mm-30) REVERT: E 326 ASN cc_start: 0.7837 (m-40) cc_final: 0.7375 (m-40) REVERT: E 328 LYS cc_start: 0.8005 (mttt) cc_final: 0.7548 (mttt) REVERT: E 338 GLN cc_start: 0.7838 (tp40) cc_final: 0.7571 (tp-100) REVERT: E 351 ASN cc_start: 0.8449 (t0) cc_final: 0.8094 (t0) REVERT: E 363 TRP cc_start: 0.7596 (t60) cc_final: 0.7159 (t60) REVERT: E 367 ILE cc_start: 0.8610 (tt) cc_final: 0.8386 (pt) REVERT: E 374 ARG cc_start: 0.8182 (ttt90) cc_final: 0.7947 (ttt180) REVERT: E 375 GLU cc_start: 0.8428 (mt-10) cc_final: 0.8226 (mt-10) REVERT: E 394 ARG cc_start: 0.7827 (mtm-85) cc_final: 0.7567 (mtm180) REVERT: E 406 ARG cc_start: 0.8265 (mpp-170) cc_final: 0.7832 (mtm-85) REVERT: E 427 GLU cc_start: 0.8192 (tp30) cc_final: 0.7780 (tp30) REVERT: E 432 LEU cc_start: 0.8538 (tp) cc_final: 0.8176 (mt) REVERT: E 453 ARG cc_start: 0.7993 (ttt180) cc_final: 0.7645 (ttt90) REVERT: E 467 GLN cc_start: 0.8155 (mt0) cc_final: 0.7910 (pt0) REVERT: E 470 LYS cc_start: 0.8250 (mttt) cc_final: 0.7966 (mttt) REVERT: E 474 TRP cc_start: 0.8331 (m100) cc_final: 0.7620 (m100) REVERT: E 486 MET cc_start: 0.7985 (mtp) cc_final: 0.7707 (mtp) REVERT: E 495 ARG cc_start: 0.7500 (tmt-80) cc_final: 0.7202 (tmt-80) REVERT: E 496 THR cc_start: 0.8019 (m) cc_final: 0.7802 (p) REVERT: E 510 ILE cc_start: 0.8466 (mm) cc_final: 0.8032 (mm) REVERT: E 544 LYS cc_start: 0.8486 (tmmt) cc_final: 0.8201 (tmmt) REVERT: E 607 LYS cc_start: 0.7846 (tptt) cc_final: 0.7424 (tptt) REVERT: E 608 ASN cc_start: 0.8695 (t0) cc_final: 0.7964 (t0) REVERT: F 65 ARG cc_start: 0.8490 (ttm110) cc_final: 0.8225 (mtm-85) REVERT: F 79 ARG cc_start: 0.7582 (ptt90) cc_final: 0.6936 (ttp-110) REVERT: F 119 GLU cc_start: 0.6592 (tp30) cc_final: 0.6287 (tp30) REVERT: F 184 LYS cc_start: 0.8748 (mmmt) cc_final: 0.8527 (mmmt) REVERT: F 188 ASP cc_start: 0.7187 (p0) cc_final: 0.6603 (p0) REVERT: F 199 ARG cc_start: 0.7944 (mtp180) cc_final: 0.7564 (mtp180) REVERT: F 240 ARG cc_start: 0.7937 (OUTLIER) cc_final: 0.7634 (ttp80) REVERT: F 255 ARG cc_start: 0.7626 (ttp80) cc_final: 0.7131 (ttp80) REVERT: F 304 ILE cc_start: 0.7222 (mt) cc_final: 0.6913 (mp) REVERT: F 326 ASN cc_start: 0.7897 (m-40) cc_final: 0.7483 (m-40) REVERT: F 328 LYS cc_start: 0.8264 (mttt) cc_final: 0.7766 (mttt) REVERT: F 329 ARG cc_start: 0.8063 (ptt180) cc_final: 0.5932 (ptt90) REVERT: F 338 GLN cc_start: 0.7750 (tp40) cc_final: 0.7063 (tp-100) REVERT: F 347 ASN cc_start: 0.7591 (m-40) cc_final: 0.7318 (m-40) REVERT: F 350 PHE cc_start: 0.8158 (m-80) cc_final: 0.7508 (m-80) REVERT: F 363 TRP cc_start: 0.7407 (t60) cc_final: 0.7037 (t60) REVERT: F 374 ARG cc_start: 0.8104 (ttt180) cc_final: 0.7712 (ttt-90) REVERT: F 394 ARG cc_start: 0.7925 (mtm180) cc_final: 0.7650 (mtm180) REVERT: F 425 ILE cc_start: 0.7150 (tp) cc_final: 0.6785 (tp) REVERT: F 449 VAL cc_start: 0.8540 (p) cc_final: 0.8339 (t) REVERT: F 453 ARG cc_start: 0.8246 (ttt180) cc_final: 0.7806 (ttt90) REVERT: F 455 MET cc_start: 0.8216 (ttm) cc_final: 0.7948 (mtt) REVERT: F 467 GLN cc_start: 0.7967 (mt0) cc_final: 0.7223 (mp10) REVERT: F 499 ASP cc_start: 0.7302 (p0) cc_final: 0.6899 (p0) REVERT: F 541 VAL cc_start: 0.8889 (t) cc_final: 0.8546 (p) REVERT: F 544 LYS cc_start: 0.8487 (tmmt) cc_final: 0.8285 (tmmt) REVERT: F 549 ASN cc_start: 0.7265 (m-40) cc_final: 0.6998 (m-40) REVERT: F 607 LYS cc_start: 0.7913 (tptt) cc_final: 0.7402 (tptt) REVERT: F 608 ASN cc_start: 0.8648 (t0) cc_final: 0.7882 (t0) REVERT: G 67 HIS cc_start: 0.8266 (t-90) cc_final: 0.7955 (t70) REVERT: G 101 SER cc_start: 0.7284 (m) cc_final: 0.6790 (t) REVERT: G 179 MET cc_start: 0.7685 (ptp) cc_final: 0.7474 (ptp) REVERT: G 188 ASP cc_start: 0.7358 (p0) cc_final: 0.6932 (p0) REVERT: G 266 GLU cc_start: 0.7196 (mp0) cc_final: 0.6788 (tp30) REVERT: G 282 THR cc_start: 0.8309 (p) cc_final: 0.8008 (t) REVERT: G 304 ILE cc_start: 0.7296 (mt) cc_final: 0.7032 (mt) REVERT: G 326 ASN cc_start: 0.8083 (m-40) cc_final: 0.7621 (m-40) REVERT: G 328 LYS cc_start: 0.8063 (mttt) cc_final: 0.7628 (mttt) REVERT: G 329 ARG cc_start: 0.7929 (ptt180) cc_final: 0.6067 (ptm-80) REVERT: G 351 ASN cc_start: 0.8514 (t0) cc_final: 0.8129 (t0) REVERT: G 363 TRP cc_start: 0.7630 (t60) cc_final: 0.7145 (t60) REVERT: G 367 ILE cc_start: 0.8596 (tt) cc_final: 0.8317 (pt) REVERT: G 381 LEU cc_start: 0.8712 (tp) cc_final: 0.8413 (tp) REVERT: G 383 ASN cc_start: 0.7030 (m110) cc_final: 0.6565 (m110) REVERT: G 394 ARG cc_start: 0.8073 (mtm-85) cc_final: 0.7701 (mtm-85) REVERT: G 406 ARG cc_start: 0.8366 (mpp-170) cc_final: 0.8002 (mpp-170) REVERT: G 409 GLU cc_start: 0.8394 (mt-10) cc_final: 0.8124 (mt-10) REVERT: G 427 GLU cc_start: 0.8080 (tp30) cc_final: 0.7593 (tp30) REVERT: G 453 ARG cc_start: 0.8072 (ttt180) cc_final: 0.7862 (ttt180) REVERT: G 461 GLU cc_start: 0.7500 (mt-10) cc_final: 0.7110 (mt-10) REVERT: G 467 GLN cc_start: 0.8231 (mt0) cc_final: 0.7736 (pm20) REVERT: G 474 TRP cc_start: 0.8382 (m100) cc_final: 0.7763 (m100) REVERT: G 479 GLU cc_start: 0.7084 (tt0) cc_final: 0.6768 (tt0) REVERT: G 495 ARG cc_start: 0.7686 (tmt170) cc_final: 0.7262 (tmt170) REVERT: G 499 ASP cc_start: 0.7670 (p0) cc_final: 0.6408 (p0) REVERT: G 510 ILE cc_start: 0.8423 (mm) cc_final: 0.8097 (mm) REVERT: G 514 ILE cc_start: 0.8318 (mm) cc_final: 0.8059 (mm) REVERT: G 544 LYS cc_start: 0.8513 (tmmt) cc_final: 0.8271 (tmmt) REVERT: G 554 THR cc_start: 0.7997 (m) cc_final: 0.7692 (t) REVERT: G 584 ASP cc_start: 0.7263 (m-30) cc_final: 0.6950 (m-30) REVERT: G 601 ARG cc_start: 0.7524 (mpt-90) cc_final: 0.7126 (mpt-90) REVERT: G 608 ASN cc_start: 0.8636 (t0) cc_final: 0.8075 (t0) REVERT: H 61 ARG cc_start: 0.8159 (mtm110) cc_final: 0.7678 (mtm110) REVERT: H 69 ILE cc_start: 0.8510 (mm) cc_final: 0.8185 (tp) REVERT: H 79 ARG cc_start: 0.7469 (ptt90) cc_final: 0.7056 (ptm-80) REVERT: H 125 PHE cc_start: 0.7958 (t80) cc_final: 0.7695 (t80) REVERT: H 158 TRP cc_start: 0.8522 (t-100) cc_final: 0.8063 (t-100) REVERT: H 184 LYS cc_start: 0.8780 (mmmt) cc_final: 0.8408 (mmmt) REVERT: H 199 ARG cc_start: 0.7805 (mtp180) cc_final: 0.7437 (mtp180) REVERT: H 223 GLU cc_start: 0.6993 (tm-30) cc_final: 0.6092 (tm-30) REVERT: H 234 GLU cc_start: 0.6991 (tt0) cc_final: 0.6430 (tt0) REVERT: H 240 ARG cc_start: 0.7871 (OUTLIER) cc_final: 0.7522 (ptp90) REVERT: H 285 ARG cc_start: 0.7390 (mtm-85) cc_final: 0.7075 (ttm110) REVERT: H 305 VAL cc_start: 0.8489 (t) cc_final: 0.8098 (m) REVERT: H 326 ASN cc_start: 0.7855 (m-40) cc_final: 0.7424 (m-40) REVERT: H 328 LYS cc_start: 0.8240 (mttt) cc_final: 0.7902 (mttt) REVERT: H 367 ILE cc_start: 0.8641 (tt) cc_final: 0.8384 (pt) REVERT: H 380 GLU cc_start: 0.7954 (tt0) cc_final: 0.7709 (tt0) REVERT: H 383 ASN cc_start: 0.7421 (m-40) cc_final: 0.7110 (m-40) REVERT: H 406 ARG cc_start: 0.8352 (mpp-170) cc_final: 0.8124 (mpp-170) REVERT: H 428 TYR cc_start: 0.7580 (t80) cc_final: 0.7085 (t80) REVERT: H 431 ASP cc_start: 0.8453 (t0) cc_final: 0.7651 (t0) REVERT: H 432 LEU cc_start: 0.8608 (tp) cc_final: 0.8177 (mt) REVERT: H 435 GLN cc_start: 0.7510 (OUTLIER) cc_final: 0.7037 (mp10) REVERT: H 453 ARG cc_start: 0.8322 (ttt180) cc_final: 0.7843 (ttt90) REVERT: H 464 LEU cc_start: 0.8348 (mt) cc_final: 0.8074 (mt) REVERT: H 467 GLN cc_start: 0.8247 (mt0) cc_final: 0.7344 (mp10) REVERT: H 544 LYS cc_start: 0.8548 (tmmt) cc_final: 0.8325 (tmmt) REVERT: H 549 ASN cc_start: 0.7280 (m-40) cc_final: 0.7020 (m-40) REVERT: H 608 ASN cc_start: 0.8884 (t0) cc_final: 0.8513 (t0) outliers start: 119 outliers final: 86 residues processed: 1235 average time/residue: 0.5166 time to fit residues: 974.2800 Evaluate side-chains 1232 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 1135 time to evaluate : 3.664 ------------------------------------------------------------------------------- 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 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 411 THR 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 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 400 ARG 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 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 557 ILE 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 366 SER 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 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 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 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 381 LEU 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 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 376 GLU 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 519 GLN 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 240 ARG Chi-restraints excluded: chain H residue 261 VAL 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 441 TRP 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 103 optimal weight: 0.9990 chunk 89 optimal weight: 0.3980 chunk 77 optimal weight: 0.8980 chunk 213 optimal weight: 0.7980 chunk 317 optimal weight: 2.9990 chunk 324 optimal weight: 1.9990 chunk 107 optimal weight: 0.9990 chunk 15 optimal weight: 0.6980 chunk 148 optimal weight: 2.9990 chunk 257 optimal weight: 6.9990 chunk 9 optimal weight: 0.9990 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 75 HIS A 170 GLN A 386 GLN ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 372 GLN ** B 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 458 GLN C 399 ASN C 458 GLN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 399 ASN ** E 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 67 HIS ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 338 GLN G 339 GLN G 399 ASN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 273 ASN H 399 ASN ** H 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3810 r_free = 0.3810 target = 0.139483 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.112830 restraints weight = 59429.536| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3477 r_free = 0.3477 target = 0.116970 restraints weight = 30740.696| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.119834 restraints weight = 19749.617| |-----------------------------------------------------------------------------| r_work (final): 0.3507 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7287 moved from start: 0.3850 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 33757 Z= 0.157 Angle : 0.613 7.546 45697 Z= 0.316 Chirality : 0.044 0.186 5059 Planarity : 0.004 0.057 5909 Dihedral : 4.835 58.760 4519 Min Nonbonded Distance : 2.369 Molprobity Statistics. All-atom Clashscore : 12.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.54 % Favored : 94.46 % Rotamer: Outliers : 3.33 % Allowed : 19.20 % Favored : 77.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.27 (0.14), residues: 4004 helix: 0.72 (0.13), residues: 1482 sheet: -0.30 (0.18), residues: 947 loop : -0.86 (0.16), residues: 1575 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 158 HIS 0.004 0.001 HIS B 67 PHE 0.026 0.001 PHE D 301 TYR 0.034 0.002 TYR B 484 ARG 0.011 0.001 ARG A 255 Details of bonding type rmsd hydrogen bonds : bond 0.03368 ( 1389) hydrogen bonds : angle 5.68783 ( 3813) covalent geometry : bond 0.00343 (33757) covalent geometry : angle 0.61323 (45697) *********************** 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: 119 poor density : 1170 time to evaluate : 3.899 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 61 ARG cc_start: 0.7970 (mtt180) cc_final: 0.7672 (mtm110) REVERT: A 79 ARG cc_start: 0.7481 (ptt90) cc_final: 0.6916 (ttp-110) REVERT: A 101 SER cc_start: 0.7579 (m) cc_final: 0.7286 (t) REVERT: A 113 CYS cc_start: 0.7399 (t) cc_final: 0.7151 (t) REVERT: A 152 GLU cc_start: 0.8071 (mm-30) cc_final: 0.7711 (mm-30) REVERT: A 179 MET cc_start: 0.7678 (ptp) cc_final: 0.7324 (ptp) REVERT: A 184 LYS cc_start: 0.8765 (mmmt) cc_final: 0.8136 (mmmt) REVERT: A 199 ARG cc_start: 0.7932 (mtp180) cc_final: 0.7328 (mtp180) REVERT: A 240 ARG cc_start: 0.7618 (OUTLIER) cc_final: 0.7278 (ptt180) REVERT: A 261 VAL cc_start: 0.8236 (OUTLIER) cc_final: 0.7927 (p) REVERT: A 285 ARG cc_start: 0.7581 (mtp180) cc_final: 0.7129 (ttm110) REVERT: A 326 ASN cc_start: 0.7955 (m-40) cc_final: 0.7468 (m-40) REVERT: A 344 GLU cc_start: 0.7690 (tt0) cc_final: 0.7463 (tt0) REVERT: A 351 ASN cc_start: 0.8664 (t0) cc_final: 0.8248 (t0) REVERT: A 363 TRP cc_start: 0.7633 (t60) cc_final: 0.7151 (t60) REVERT: A 367 ILE cc_start: 0.8740 (tt) cc_final: 0.8446 (pt) REVERT: A 383 ASN cc_start: 0.7107 (m110) cc_final: 0.6524 (m110) REVERT: A 406 ARG cc_start: 0.8290 (mpp-170) cc_final: 0.7977 (mpp-170) REVERT: A 432 LEU cc_start: 0.8363 (mt) cc_final: 0.8023 (tp) REVERT: A 451 LEU cc_start: 0.8764 (tp) cc_final: 0.8519 (tt) REVERT: A 453 ARG cc_start: 0.8131 (ttt180) cc_final: 0.7690 (ttt-90) REVERT: A 458 GLN cc_start: 0.8122 (mt0) cc_final: 0.7800 (mt0) REVERT: A 461 GLU cc_start: 0.7380 (mt-10) cc_final: 0.7139 (mt-10) REVERT: A 467 GLN cc_start: 0.8176 (mt0) cc_final: 0.7712 (mt0) REVERT: A 486 MET cc_start: 0.8066 (mtp) cc_final: 0.7846 (mtp) REVERT: A 492 GLN cc_start: 0.7782 (mt0) cc_final: 0.7282 (mt0) REVERT: A 502 GLN cc_start: 0.8223 (tp40) cc_final: 0.7712 (tp40) REVERT: A 510 ILE cc_start: 0.8587 (mm) cc_final: 0.8165 (mm) REVERT: A 519 GLN cc_start: 0.7825 (mt0) cc_final: 0.7479 (mt0) REVERT: A 544 LYS cc_start: 0.8477 (tmmt) cc_final: 0.8172 (tmmt) REVERT: A 550 ASN cc_start: 0.8324 (t0) cc_final: 0.8083 (t0) REVERT: A 584 ASP cc_start: 0.7012 (m-30) cc_final: 0.6314 (m-30) REVERT: A 607 LYS cc_start: 0.7976 (tptt) cc_final: 0.7605 (tptt) REVERT: A 608 ASN cc_start: 0.8792 (t0) cc_final: 0.8032 (t0) REVERT: B 61 ARG cc_start: 0.8234 (mtt90) cc_final: 0.7868 (mtm110) REVERT: B 72 GLN cc_start: 0.6671 (mp10) cc_final: 0.6152 (mp10) REVERT: B 79 ARG cc_start: 0.7373 (ptt90) cc_final: 0.7142 (ptm-80) REVERT: B 128 SER cc_start: 0.7371 (t) cc_final: 0.6964 (p) REVERT: B 158 TRP cc_start: 0.8343 (t-100) cc_final: 0.8027 (t-100) REVERT: B 170 GLN cc_start: 0.8079 (tm-30) cc_final: 0.7817 (pp30) REVERT: B 184 LYS cc_start: 0.8760 (mmmt) cc_final: 0.8490 (mmmt) REVERT: B 198 LEU cc_start: 0.7483 (OUTLIER) cc_final: 0.7220 (pp) REVERT: B 199 ARG cc_start: 0.7749 (mtp180) cc_final: 0.6953 (mtp-110) REVERT: B 219 LEU cc_start: 0.7972 (mt) cc_final: 0.7621 (mt) REVERT: B 223 GLU cc_start: 0.7024 (tm-30) cc_final: 0.6673 (tm-30) REVERT: B 255 ARG cc_start: 0.7712 (ttp80) cc_final: 0.7191 (ttp80) REVERT: B 295 LEU cc_start: 0.7916 (mm) cc_final: 0.7655 (mm) REVERT: B 305 VAL cc_start: 0.8536 (t) cc_final: 0.8214 (m) REVERT: B 324 LYS cc_start: 0.8639 (mttt) cc_final: 0.8294 (mttt) REVERT: B 326 ASN cc_start: 0.7866 (m-40) cc_final: 0.7398 (m-40) REVERT: B 338 GLN cc_start: 0.7734 (tm-30) cc_final: 0.7317 (tm-30) REVERT: B 344 GLU cc_start: 0.7496 (tt0) cc_final: 0.7203 (tt0) REVERT: B 350 PHE cc_start: 0.8303 (m-10) cc_final: 0.7998 (m-80) REVERT: B 380 GLU cc_start: 0.7911 (tt0) cc_final: 0.7536 (tm-30) REVERT: B 383 ASN cc_start: 0.7900 (t0) cc_final: 0.7444 (t0) REVERT: B 400 ARG cc_start: 0.7767 (OUTLIER) cc_final: 0.7411 (ttp80) REVERT: B 406 ARG cc_start: 0.8110 (mpp-170) cc_final: 0.7794 (mtm-85) REVERT: B 432 LEU cc_start: 0.8483 (tp) cc_final: 0.8084 (tp) REVERT: B 435 GLN cc_start: 0.7633 (mp10) cc_final: 0.7244 (mp10) REVERT: B 467 GLN cc_start: 0.8311 (mt0) cc_final: 0.7505 (pm20) REVERT: B 499 ASP cc_start: 0.7442 (p0) cc_final: 0.6918 (p0) REVERT: B 502 GLN cc_start: 0.8083 (tp40) cc_final: 0.7606 (tp40) REVERT: B 509 ASP cc_start: 0.7794 (m-30) cc_final: 0.7237 (m-30) REVERT: B 549 ASN cc_start: 0.7331 (m-40) cc_final: 0.6717 (m-40) REVERT: B 608 ASN cc_start: 0.8753 (t0) cc_final: 0.8241 (t0) REVERT: C 62 GLN cc_start: 0.8561 (pp30) cc_final: 0.8303 (pp30) REVERT: C 67 HIS cc_start: 0.8415 (t-90) cc_final: 0.8212 (t70) REVERT: C 101 SER cc_start: 0.7692 (m) cc_final: 0.7115 (t) REVERT: C 105 ASP cc_start: 0.7196 (m-30) cc_final: 0.6861 (m-30) REVERT: C 125 PHE cc_start: 0.7738 (t80) cc_final: 0.7530 (t80) REVERT: C 152 GLU cc_start: 0.7722 (mm-30) cc_final: 0.6557 (mp0) REVERT: C 158 TRP cc_start: 0.8368 (t-100) cc_final: 0.8120 (t-100) REVERT: C 166 GLU cc_start: 0.8180 (mt-10) cc_final: 0.7444 (mt-10) REVERT: C 179 MET cc_start: 0.7666 (ptp) cc_final: 0.7294 (ptp) REVERT: C 184 LYS cc_start: 0.8897 (mmmt) cc_final: 0.8319 (mmmt) REVERT: C 188 ASP cc_start: 0.7596 (p0) cc_final: 0.7052 (p0) REVERT: C 199 ARG cc_start: 0.7811 (mtp180) cc_final: 0.7045 (mtp-110) REVERT: C 240 ARG cc_start: 0.7451 (ptp-170) cc_final: 0.7149 (ptm160) REVERT: C 255 ARG cc_start: 0.7956 (ttp80) cc_final: 0.7305 (ttp80) REVERT: C 273 ASN cc_start: 0.8260 (t0) cc_final: 0.8058 (t0) REVERT: C 276 THR cc_start: 0.8518 (m) cc_final: 0.8220 (t) REVERT: C 304 ILE cc_start: 0.7340 (mt) cc_final: 0.7111 (mt) REVERT: C 326 ASN cc_start: 0.7935 (m-40) cc_final: 0.7502 (m-40) REVERT: C 328 LYS cc_start: 0.8134 (mttt) cc_final: 0.7719 (mttt) REVERT: C 329 ARG cc_start: 0.7971 (ptt180) cc_final: 0.5999 (ptm-80) REVERT: C 338 GLN cc_start: 0.7971 (tm-30) cc_final: 0.7279 (tm-30) REVERT: C 351 ASN cc_start: 0.8569 (t0) cc_final: 0.8181 (t0) REVERT: C 363 TRP cc_start: 0.7538 (t60) cc_final: 0.7105 (t60) REVERT: C 367 ILE cc_start: 0.8508 (tt) cc_final: 0.8247 (pt) REVERT: C 374 ARG cc_start: 0.8446 (ttp80) cc_final: 0.8102 (ttt180) REVERT: C 383 ASN cc_start: 0.7103 (m110) cc_final: 0.6853 (m-40) REVERT: C 406 ARG cc_start: 0.7986 (mpp-170) cc_final: 0.7617 (mtm-85) REVERT: C 427 GLU cc_start: 0.8219 (tp30) cc_final: 0.7889 (tp30) REVERT: C 453 ARG cc_start: 0.8224 (ttt180) cc_final: 0.7864 (ttt-90) REVERT: C 461 GLU cc_start: 0.7530 (mt-10) cc_final: 0.7256 (mt-10) REVERT: C 474 TRP cc_start: 0.8414 (m100) cc_final: 0.7532 (m100) REVERT: C 495 ARG cc_start: 0.7754 (tmt170) cc_final: 0.7361 (tmt-80) REVERT: C 499 ASP cc_start: 0.7486 (p0) cc_final: 0.6583 (p0) REVERT: C 510 ILE cc_start: 0.8504 (mm) cc_final: 0.8108 (mm) REVERT: C 514 ILE cc_start: 0.8055 (mm) cc_final: 0.7780 (mm) REVERT: C 541 VAL cc_start: 0.8889 (t) cc_final: 0.8128 (p) REVERT: C 544 LYS cc_start: 0.8526 (tmmt) cc_final: 0.8277 (tmmt) REVERT: C 554 THR cc_start: 0.8057 (m) cc_final: 0.7643 (t) REVERT: C 584 ASP cc_start: 0.7197 (m-30) cc_final: 0.6345 (m-30) REVERT: C 607 LYS cc_start: 0.7897 (tptt) cc_final: 0.7394 (tptt) REVERT: C 608 ASN cc_start: 0.8713 (t0) cc_final: 0.7976 (t0) REVERT: D 61 ARG cc_start: 0.8429 (mtm110) cc_final: 0.7949 (mtm-85) REVERT: D 79 ARG cc_start: 0.7641 (ptt90) cc_final: 0.6988 (ptt90) REVERT: D 125 PHE cc_start: 0.7901 (t80) cc_final: 0.7640 (t80) REVERT: D 177 ASP cc_start: 0.6727 (p0) cc_final: 0.6500 (p0) REVERT: D 219 LEU cc_start: 0.7913 (mt) cc_final: 0.7572 (mt) REVERT: D 223 GLU cc_start: 0.6921 (tm-30) cc_final: 0.6244 (tm-30) REVERT: D 234 GLU cc_start: 0.6879 (tm-30) cc_final: 0.6426 (tm-30) REVERT: D 295 LEU cc_start: 0.7713 (mt) cc_final: 0.7507 (mm) REVERT: D 305 VAL cc_start: 0.8502 (t) cc_final: 0.8157 (m) REVERT: D 326 ASN cc_start: 0.7805 (m-40) cc_final: 0.7438 (m-40) REVERT: D 347 ASN cc_start: 0.7718 (m-40) cc_final: 0.7413 (m-40) REVERT: D 367 ILE cc_start: 0.8679 (OUTLIER) cc_final: 0.8473 (pt) REVERT: D 380 GLU cc_start: 0.7700 (tt0) cc_final: 0.7246 (tm-30) REVERT: D 383 ASN cc_start: 0.7715 (m110) cc_final: 0.7043 (m110) REVERT: D 400 ARG cc_start: 0.7626 (ptp-170) cc_final: 0.7230 (ttp80) REVERT: D 406 ARG cc_start: 0.8272 (mpp-170) cc_final: 0.7778 (mtm-85) REVERT: D 425 ILE cc_start: 0.7189 (tp) cc_final: 0.6843 (tp) REVERT: D 431 ASP cc_start: 0.8494 (t0) cc_final: 0.7922 (t0) REVERT: D 432 LEU cc_start: 0.8680 (tp) cc_final: 0.8281 (mt) REVERT: D 449 VAL cc_start: 0.8539 (p) cc_final: 0.8311 (t) REVERT: D 467 GLN cc_start: 0.8349 (mt0) cc_final: 0.8116 (pt0) REVERT: D 484 TYR cc_start: 0.8433 (m-80) cc_final: 0.7781 (m-10) REVERT: D 509 ASP cc_start: 0.7852 (m-30) cc_final: 0.7506 (m-30) REVERT: D 537 TYR cc_start: 0.8547 (t80) cc_final: 0.8156 (t80) REVERT: D 541 VAL cc_start: 0.8826 (t) cc_final: 0.8609 (t) REVERT: D 549 ASN cc_start: 0.7295 (m-40) cc_final: 0.6964 (m-40) REVERT: D 608 ASN cc_start: 0.8792 (t0) cc_final: 0.8311 (t0) REVERT: E 61 ARG cc_start: 0.8345 (mtm-85) cc_final: 0.7817 (mtm110) REVERT: E 62 GLN cc_start: 0.8630 (pp30) cc_final: 0.8363 (pp30) REVERT: E 69 ILE cc_start: 0.8584 (mm) cc_final: 0.8327 (tp) REVERT: E 79 ARG cc_start: 0.7374 (ptt90) cc_final: 0.7067 (ptm-80) REVERT: E 101 SER cc_start: 0.7636 (m) cc_final: 0.7279 (t) REVERT: E 113 CYS cc_start: 0.7730 (t) cc_final: 0.7509 (t) REVERT: E 125 PHE cc_start: 0.7848 (t80) cc_final: 0.7639 (t80) REVERT: E 158 TRP cc_start: 0.8536 (t-100) cc_final: 0.8314 (t-100) REVERT: E 170 GLN cc_start: 0.8013 (tm-30) cc_final: 0.7601 (pp30) REVERT: E 179 MET cc_start: 0.7630 (ptp) cc_final: 0.7225 (ptp) REVERT: E 184 LYS cc_start: 0.8960 (mmmt) cc_final: 0.8693 (mmmt) REVERT: E 197 TYR cc_start: 0.7293 (t80) cc_final: 0.6919 (t80) REVERT: E 199 ARG cc_start: 0.7819 (mtp180) cc_final: 0.7239 (mtp180) REVERT: E 240 ARG cc_start: 0.7678 (OUTLIER) cc_final: 0.7319 (ptt180) REVERT: E 255 ARG cc_start: 0.7881 (ttp80) cc_final: 0.7419 (ttp80) REVERT: E 291 PRO cc_start: 0.8505 (Cg_exo) cc_final: 0.8248 (Cg_endo) REVERT: E 316 GLU cc_start: 0.7261 (mm-30) cc_final: 0.6960 (mm-30) REVERT: E 326 ASN cc_start: 0.7834 (m-40) cc_final: 0.7377 (m-40) REVERT: E 328 LYS cc_start: 0.8044 (mttt) cc_final: 0.7581 (mttt) REVERT: E 338 GLN cc_start: 0.7821 (tp40) cc_final: 0.7491 (tp-100) REVERT: E 351 ASN cc_start: 0.8493 (t0) cc_final: 0.8134 (t0) REVERT: E 363 TRP cc_start: 0.7615 (t60) cc_final: 0.7229 (t60) REVERT: E 367 ILE cc_start: 0.8612 (tt) cc_final: 0.8404 (pt) REVERT: E 394 ARG cc_start: 0.7788 (mtm-85) cc_final: 0.7429 (mtm180) REVERT: E 406 ARG cc_start: 0.8275 (mpp-170) cc_final: 0.7829 (mtm-85) REVERT: E 427 GLU cc_start: 0.8263 (tp30) cc_final: 0.7735 (tp30) REVERT: E 432 LEU cc_start: 0.8535 (tp) cc_final: 0.8199 (mt) REVERT: E 453 ARG cc_start: 0.8024 (ttt180) cc_final: 0.7633 (ttt90) REVERT: E 467 GLN cc_start: 0.8228 (mt0) cc_final: 0.7945 (pt0) REVERT: E 470 LYS cc_start: 0.8260 (mttt) cc_final: 0.7983 (mttt) REVERT: E 474 TRP cc_start: 0.8340 (m100) cc_final: 0.7655 (m100) REVERT: E 486 MET cc_start: 0.7987 (mtp) cc_final: 0.7720 (mtp) REVERT: E 495 ARG cc_start: 0.7500 (tmt-80) cc_final: 0.7215 (tmt-80) REVERT: E 496 THR cc_start: 0.8023 (m) cc_final: 0.7810 (p) REVERT: E 510 ILE cc_start: 0.8481 (mm) cc_final: 0.8162 (mm) REVERT: E 544 LYS cc_start: 0.8515 (tmmt) cc_final: 0.8212 (tmmt) REVERT: E 584 ASP cc_start: 0.7227 (m-30) cc_final: 0.6666 (m-30) REVERT: E 607 LYS cc_start: 0.7813 (tptt) cc_final: 0.7398 (tptt) REVERT: E 608 ASN cc_start: 0.8718 (t0) cc_final: 0.7925 (t0) REVERT: F 65 ARG cc_start: 0.8470 (ttm110) cc_final: 0.8210 (mtm-85) REVERT: F 69 ILE cc_start: 0.8411 (mm) cc_final: 0.8179 (tp) REVERT: F 79 ARG cc_start: 0.7587 (ptt90) cc_final: 0.6931 (ttp-110) REVERT: F 184 LYS cc_start: 0.8738 (mmmt) cc_final: 0.8523 (mmmt) REVERT: F 188 ASP cc_start: 0.7212 (p0) cc_final: 0.6644 (p0) REVERT: F 199 ARG cc_start: 0.7923 (mtp180) cc_final: 0.7548 (mtp180) REVERT: F 240 ARG cc_start: 0.7890 (OUTLIER) cc_final: 0.7586 (ttp80) REVERT: F 255 ARG cc_start: 0.7633 (ttp80) cc_final: 0.7142 (ttp80) REVERT: F 265 ARG cc_start: 0.7244 (mtt180) cc_final: 0.6899 (mtt90) REVERT: F 266 GLU cc_start: 0.7278 (mm-30) cc_final: 0.6519 (mm-30) REVERT: F 326 ASN cc_start: 0.7891 (m-40) cc_final: 0.7443 (m-40) REVERT: F 328 LYS cc_start: 0.8324 (mttt) cc_final: 0.7827 (mttt) REVERT: F 338 GLN cc_start: 0.7738 (tp40) cc_final: 0.7057 (tp-100) REVERT: F 347 ASN cc_start: 0.7650 (m-40) cc_final: 0.7322 (m-40) REVERT: F 350 PHE cc_start: 0.8169 (m-80) cc_final: 0.7547 (m-80) REVERT: F 363 TRP cc_start: 0.7426 (t60) cc_final: 0.7074 (t60) REVERT: F 374 ARG cc_start: 0.8119 (ttt180) cc_final: 0.7724 (ttt-90) REVERT: F 383 ASN cc_start: 0.7935 (t0) cc_final: 0.7354 (t0) REVERT: F 409 GLU cc_start: 0.7988 (mp0) cc_final: 0.7515 (mt-10) REVERT: F 425 ILE cc_start: 0.7176 (tp) cc_final: 0.6801 (tp) REVERT: F 453 ARG cc_start: 0.8213 (ttt180) cc_final: 0.7781 (ttt90) REVERT: F 455 MET cc_start: 0.8270 (ttm) cc_final: 0.8007 (mtt) REVERT: F 467 GLN cc_start: 0.8160 (mt0) cc_final: 0.7331 (mp10) REVERT: F 499 ASP cc_start: 0.7314 (p0) cc_final: 0.6898 (p0) REVERT: F 541 VAL cc_start: 0.8894 (t) cc_final: 0.8531 (p) REVERT: F 544 LYS cc_start: 0.8504 (tmmt) cc_final: 0.8301 (tmmt) REVERT: F 549 ASN cc_start: 0.7319 (m-40) cc_final: 0.7086 (m-40) REVERT: F 607 LYS cc_start: 0.7925 (tptt) cc_final: 0.7440 (tptt) REVERT: F 608 ASN cc_start: 0.8691 (t0) cc_final: 0.7948 (t0) REVERT: G 67 HIS cc_start: 0.8246 (t-90) cc_final: 0.7944 (t70) REVERT: G 101 SER cc_start: 0.7383 (m) cc_final: 0.6919 (t) REVERT: G 179 MET cc_start: 0.7672 (ptp) cc_final: 0.7471 (ptp) REVERT: G 188 ASP cc_start: 0.7411 (p0) cc_final: 0.7010 (p0) REVERT: G 282 THR cc_start: 0.8339 (p) cc_final: 0.8112 (t) REVERT: G 285 ARG cc_start: 0.7468 (mtp180) cc_final: 0.7081 (ttp-170) REVERT: G 326 ASN cc_start: 0.8075 (m-40) cc_final: 0.7564 (m-40) REVERT: G 328 LYS cc_start: 0.8088 (mttt) cc_final: 0.7630 (mttt) REVERT: G 351 ASN cc_start: 0.8566 (t0) cc_final: 0.8227 (t0) REVERT: G 363 TRP cc_start: 0.7668 (t60) cc_final: 0.7176 (t60) REVERT: G 367 ILE cc_start: 0.8603 (tt) cc_final: 0.8270 (pt) REVERT: G 374 ARG cc_start: 0.8545 (ttp80) cc_final: 0.8273 (ttt-90) REVERT: G 381 LEU cc_start: 0.8717 (tp) cc_final: 0.8420 (tp) REVERT: G 383 ASN cc_start: 0.7034 (m110) cc_final: 0.6562 (m110) REVERT: G 394 ARG cc_start: 0.8084 (mtm-85) cc_final: 0.7652 (mtm-85) REVERT: G 406 ARG cc_start: 0.8383 (mpp-170) cc_final: 0.7969 (mpp-170) REVERT: G 409 GLU cc_start: 0.8425 (mt-10) cc_final: 0.8095 (mt-10) REVERT: G 427 GLU cc_start: 0.8092 (tp30) cc_final: 0.7572 (tp30) REVERT: G 453 ARG cc_start: 0.8085 (ttt180) cc_final: 0.7873 (ttt180) REVERT: G 461 GLU cc_start: 0.7476 (mt-10) cc_final: 0.7086 (mt-10) REVERT: G 467 GLN cc_start: 0.8264 (mt0) cc_final: 0.7833 (pm20) REVERT: G 474 TRP cc_start: 0.8391 (m100) cc_final: 0.7780 (m100) REVERT: G 479 GLU cc_start: 0.7041 (tt0) cc_final: 0.6756 (tt0) REVERT: G 495 ARG cc_start: 0.7658 (tmt170) cc_final: 0.7258 (tmt170) REVERT: G 499 ASP cc_start: 0.7619 (p0) cc_final: 0.6329 (p0) REVERT: G 510 ILE cc_start: 0.8429 (mm) cc_final: 0.8091 (mm) REVERT: G 514 ILE cc_start: 0.8318 (mm) cc_final: 0.8037 (mm) REVERT: G 541 VAL cc_start: 0.8977 (t) cc_final: 0.8295 (p) REVERT: G 544 LYS cc_start: 0.8550 (tmmt) cc_final: 0.8304 (tmmt) REVERT: G 554 THR cc_start: 0.8007 (m) cc_final: 0.7710 (t) REVERT: G 584 ASP cc_start: 0.7188 (m-30) cc_final: 0.6892 (m-30) REVERT: G 608 ASN cc_start: 0.8689 (t0) cc_final: 0.8110 (t0) REVERT: H 69 ILE cc_start: 0.8541 (mm) cc_final: 0.7949 (tp) REVERT: H 79 ARG cc_start: 0.7476 (ptt90) cc_final: 0.7103 (ptm-80) REVERT: H 125 PHE cc_start: 0.7920 (t80) cc_final: 0.7704 (t80) REVERT: H 158 TRP cc_start: 0.8428 (t-100) cc_final: 0.7996 (t-100) REVERT: H 184 LYS cc_start: 0.8777 (mmmt) cc_final: 0.8404 (mmmt) REVERT: H 199 ARG cc_start: 0.7807 (mtp180) cc_final: 0.7433 (mtp180) REVERT: H 223 GLU cc_start: 0.6997 (tm-30) cc_final: 0.6195 (tm-30) REVERT: H 234 GLU cc_start: 0.6982 (tt0) cc_final: 0.6452 (tt0) REVERT: H 240 ARG cc_start: 0.7872 (OUTLIER) cc_final: 0.7538 (ptp90) REVERT: H 266 GLU cc_start: 0.7407 (mp0) cc_final: 0.7159 (tp30) REVERT: H 305 VAL cc_start: 0.8501 (t) cc_final: 0.8100 (m) REVERT: H 326 ASN cc_start: 0.7851 (m-40) cc_final: 0.7426 (m-40) REVERT: H 328 LYS cc_start: 0.8253 (mttt) cc_final: 0.7925 (mttt) REVERT: H 341 ARG cc_start: 0.8091 (mtm-85) cc_final: 0.7775 (mtm-85) REVERT: H 367 ILE cc_start: 0.8693 (OUTLIER) cc_final: 0.8453 (pt) REVERT: H 380 GLU cc_start: 0.7972 (tt0) cc_final: 0.7738 (tt0) REVERT: H 383 ASN cc_start: 0.7433 (m-40) cc_final: 0.7187 (m-40) REVERT: H 406 ARG cc_start: 0.8414 (mpp-170) cc_final: 0.8160 (mpp-170) REVERT: H 425 ILE cc_start: 0.7219 (tp) cc_final: 0.6887 (tp) REVERT: H 431 ASP cc_start: 0.8450 (t0) cc_final: 0.7661 (t0) REVERT: H 432 LEU cc_start: 0.8555 (tp) cc_final: 0.8070 (mt) REVERT: H 435 GLN cc_start: 0.7495 (OUTLIER) cc_final: 0.6995 (mp10) REVERT: H 453 ARG cc_start: 0.8258 (ttt180) cc_final: 0.7958 (ttt90) REVERT: H 467 GLN cc_start: 0.8237 (mt0) cc_final: 0.7976 (pt0) REVERT: H 474 TRP cc_start: 0.8476 (m100) cc_final: 0.7354 (m100) REVERT: H 544 LYS cc_start: 0.8559 (tmmt) cc_final: 0.8335 (tmmt) REVERT: H 549 ASN cc_start: 0.7279 (m-40) cc_final: 0.7003 (m-40) REVERT: H 608 ASN cc_start: 0.8876 (t0) cc_final: 0.8534 (t0) outliers start: 119 outliers final: 97 residues processed: 1234 average time/residue: 0.5160 time to fit residues: 972.4923 Evaluate side-chains 1232 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 1125 time to evaluate : 3.634 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 238 ILE 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 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 A residue 624 ASN Chi-restraints excluded: chain A residue 625 SER Chi-restraints excluded: chain B residue 67 HIS 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 400 ARG Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 538 ILE 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 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 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 366 SER 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 162 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 314 SER 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 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 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 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 441 TRP 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 298 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 376 GLU 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 240 ARG Chi-restraints excluded: chain H residue 261 VAL 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 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 435 GLN 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=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 25 optimal weight: 1.9990 chunk 355 optimal weight: 0.8980 chunk 74 optimal weight: 0.9980 chunk 98 optimal weight: 0.6980 chunk 213 optimal weight: 0.5980 chunk 381 optimal weight: 0.7980 chunk 189 optimal weight: 0.9990 chunk 62 optimal weight: 4.9990 chunk 65 optimal weight: 2.9990 chunk 69 optimal weight: 0.9980 chunk 366 optimal weight: 7.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 HIS A 170 GLN A 386 GLN A 399 ASN A 624 ASN B 372 GLN ** B 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 458 GLN ** B 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 399 ASN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 67 HIS ** F 512 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 338 GLN G 399 ASN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 399 ASN ** H 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3805 r_free = 0.3805 target = 0.138947 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3402 r_free = 0.3402 target = 0.111989 restraints weight = 59197.759| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3466 r_free = 0.3466 target = 0.116207 restraints weight = 30536.786| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3510 r_free = 0.3510 target = 0.119088 restraints weight = 19661.966| |-----------------------------------------------------------------------------| r_work (final): 0.3499 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7292 moved from start: 0.3958 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 33757 Z= 0.164 Angle : 0.631 8.076 45697 Z= 0.326 Chirality : 0.045 0.225 5059 Planarity : 0.004 0.062 5909 Dihedral : 4.886 59.577 4519 Min Nonbonded Distance : 2.446 Molprobity Statistics. All-atom Clashscore : 12.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.59 % Favored : 94.41 % Rotamer: Outliers : 3.27 % Allowed : 19.73 % Favored : 77.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.27 (0.14), residues: 4004 helix: 0.75 (0.13), residues: 1475 sheet: -0.38 (0.18), residues: 912 loop : -0.82 (0.16), residues: 1617 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 158 HIS 0.005 0.001 HIS H 405 PHE 0.035 0.001 PHE D 301 TYR 0.051 0.002 TYR B 484 ARG 0.014 0.001 ARG H 61 Details of bonding type rmsd hydrogen bonds : bond 0.03381 ( 1389) hydrogen bonds : angle 5.69518 ( 3813) covalent geometry : bond 0.00359 (33757) covalent geometry : angle 0.63068 (45697) *********************** 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 1263 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 117 poor density : 1146 time to evaluate : 3.443 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: A 79 ARG cc_start: 0.7442 (ptt90) cc_final: 0.7098 (ptm-80) REVERT: A 101 SER cc_start: 0.7634 (m) cc_final: 0.7403 (t) REVERT: A 113 CYS cc_start: 0.7407 (t) cc_final: 0.7022 (t) REVERT: A 152 GLU cc_start: 0.8112 (mm-30) cc_final: 0.7721 (mm-30) REVERT: A 170 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.7869 (tm-30) REVERT: A 179 MET cc_start: 0.7688 (ptp) cc_final: 0.7356 (ptp) REVERT: A 184 LYS cc_start: 0.8770 (mmmt) cc_final: 0.8144 (mmmt) REVERT: A 199 ARG cc_start: 0.7930 (mtp180) cc_final: 0.7349 (mtp180) REVERT: A 240 ARG cc_start: 0.7689 (OUTLIER) cc_final: 0.7360 (ptt180) REVERT: A 261 VAL cc_start: 0.8251 (OUTLIER) cc_final: 0.7934 (p) REVERT: A 285 ARG cc_start: 0.7514 (mtp180) cc_final: 0.7165 (ttp-170) REVERT: A 316 GLU cc_start: 0.7123 (mt-10) cc_final: 0.6746 (mt-10) REVERT: A 326 ASN cc_start: 0.8013 (m-40) cc_final: 0.7528 (m-40) REVERT: A 351 ASN cc_start: 0.8704 (t0) cc_final: 0.8280 (t0) REVERT: A 363 TRP cc_start: 0.7659 (t60) cc_final: 0.7174 (t60) REVERT: A 367 ILE cc_start: 0.8752 (tt) cc_final: 0.8451 (pt) REVERT: A 383 ASN cc_start: 0.6930 (m110) cc_final: 0.6480 (m110) REVERT: A 406 ARG cc_start: 0.8290 (mpp-170) cc_final: 0.7952 (mtm-85) REVERT: A 432 LEU cc_start: 0.8381 (mt) cc_final: 0.8046 (tp) REVERT: A 451 LEU cc_start: 0.8794 (tp) cc_final: 0.8558 (tt) REVERT: A 453 ARG cc_start: 0.8138 (ttt180) cc_final: 0.7768 (ttt-90) REVERT: A 461 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7135 (mt-10) REVERT: A 467 GLN cc_start: 0.8176 (mt0) cc_final: 0.7616 (mp10) REVERT: A 510 ILE cc_start: 0.8604 (mm) cc_final: 0.8153 (mm) REVERT: A 519 GLN cc_start: 0.7862 (mt0) cc_final: 0.7501 (mt0) REVERT: A 544 LYS cc_start: 0.8462 (tmmt) cc_final: 0.8159 (tmmt) REVERT: A 550 ASN cc_start: 0.8322 (t0) cc_final: 0.8062 (t0) REVERT: A 584 ASP cc_start: 0.7121 (m-30) cc_final: 0.6327 (m-30) REVERT: A 607 LYS cc_start: 0.7989 (tptt) cc_final: 0.7630 (tptt) REVERT: A 608 ASN cc_start: 0.8780 (t0) cc_final: 0.7929 (t0) REVERT: B 61 ARG cc_start: 0.8334 (mtt90) cc_final: 0.7917 (mtm110) REVERT: B 72 GLN cc_start: 0.6669 (mp10) cc_final: 0.6123 (mp10) REVERT: B 128 SER cc_start: 0.7365 (t) cc_final: 0.6967 (p) REVERT: B 158 TRP cc_start: 0.8344 (t-100) cc_final: 0.7717 (t-100) REVERT: B 170 GLN cc_start: 0.8030 (tm-30) cc_final: 0.7720 (pp30) REVERT: B 184 LYS cc_start: 0.8770 (mmmt) cc_final: 0.8497 (mmmt) REVERT: B 198 LEU cc_start: 0.7489 (OUTLIER) cc_final: 0.7151 (pp) REVERT: B 199 ARG cc_start: 0.7756 (mtp180) cc_final: 0.6967 (mtp-110) REVERT: B 219 LEU cc_start: 0.7976 (mt) cc_final: 0.7652 (mt) REVERT: B 223 GLU cc_start: 0.7066 (tm-30) cc_final: 0.6694 (tm-30) REVERT: B 248 PHE cc_start: 0.6907 (t80) cc_final: 0.6627 (t80) REVERT: B 255 ARG cc_start: 0.7719 (ttp80) cc_final: 0.7196 (ttp80) REVERT: B 290 LEU cc_start: 0.8378 (tp) cc_final: 0.8149 (tt) REVERT: B 295 LEU cc_start: 0.7934 (mm) cc_final: 0.7635 (mm) REVERT: B 305 VAL cc_start: 0.8534 (t) cc_final: 0.8175 (m) REVERT: B 326 ASN cc_start: 0.7856 (m-40) cc_final: 0.7399 (m-40) REVERT: B 338 GLN cc_start: 0.7748 (tm-30) cc_final: 0.7286 (tm-30) REVERT: B 344 GLU cc_start: 0.7499 (tt0) cc_final: 0.7203 (tt0) REVERT: B 350 PHE cc_start: 0.8234 (m-10) cc_final: 0.7935 (m-80) REVERT: B 380 GLU cc_start: 0.7970 (tt0) cc_final: 0.7526 (tm-30) REVERT: B 383 ASN cc_start: 0.7888 (t0) cc_final: 0.7411 (t0) REVERT: B 394 ARG cc_start: 0.8384 (mtm180) cc_final: 0.8166 (mtm-85) REVERT: B 400 ARG cc_start: 0.7784 (OUTLIER) cc_final: 0.7428 (ttp80) REVERT: B 406 ARG cc_start: 0.8117 (mpp-170) cc_final: 0.7646 (mpp-170) REVERT: B 431 ASP cc_start: 0.8392 (t0) cc_final: 0.8185 (t0) REVERT: B 432 LEU cc_start: 0.8421 (tp) cc_final: 0.8076 (tp) REVERT: B 435 GLN cc_start: 0.7591 (mp10) cc_final: 0.7233 (mp10) REVERT: B 453 ARG cc_start: 0.8211 (ttt180) cc_final: 0.7787 (ttt90) REVERT: B 467 GLN cc_start: 0.8390 (mt0) cc_final: 0.7588 (pm20) REVERT: B 499 ASP cc_start: 0.7322 (p0) cc_final: 0.6807 (p0) REVERT: B 549 ASN cc_start: 0.7340 (m-40) cc_final: 0.6899 (m-40) REVERT: B 604 GLN cc_start: 0.7112 (tm-30) cc_final: 0.6841 (tm-30) REVERT: B 608 ASN cc_start: 0.8804 (t0) cc_final: 0.8350 (t0) REVERT: C 61 ARG cc_start: 0.8046 (mtm-85) cc_final: 0.7795 (mtm-85) REVERT: C 62 GLN cc_start: 0.8541 (pp30) cc_final: 0.8266 (pp30) REVERT: C 67 HIS cc_start: 0.8371 (t-90) cc_final: 0.8123 (t70) REVERT: C 101 SER cc_start: 0.7753 (m) cc_final: 0.7134 (t) REVERT: C 125 PHE cc_start: 0.7747 (t80) cc_final: 0.7523 (t80) REVERT: C 152 GLU cc_start: 0.7849 (mm-30) cc_final: 0.6918 (mp0) REVERT: C 158 TRP cc_start: 0.8366 (t-100) cc_final: 0.8079 (t-100) REVERT: C 166 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7429 (mt-10) REVERT: C 170 GLN cc_start: 0.8187 (tm-30) cc_final: 0.7840 (tm-30) REVERT: C 179 MET cc_start: 0.7679 (ptp) cc_final: 0.7299 (ptp) REVERT: C 184 LYS cc_start: 0.8911 (mmmt) cc_final: 0.8342 (mmmt) REVERT: C 188 ASP cc_start: 0.7646 (p0) cc_final: 0.7122 (p0) REVERT: C 199 ARG cc_start: 0.7823 (mtp180) cc_final: 0.7058 (mtp-110) REVERT: C 255 ARG cc_start: 0.7956 (ttp80) cc_final: 0.7287 (ttp80) REVERT: C 276 THR cc_start: 0.8483 (m) cc_final: 0.8211 (t) REVERT: C 304 ILE cc_start: 0.7351 (mt) cc_final: 0.7133 (mt) REVERT: C 310 ASP cc_start: 0.6790 (p0) cc_final: 0.6575 (p0) REVERT: C 326 ASN cc_start: 0.7927 (m-40) cc_final: 0.7494 (m-40) REVERT: C 328 LYS cc_start: 0.8150 (mttt) cc_final: 0.7735 (mttt) REVERT: C 329 ARG cc_start: 0.7984 (ptt180) cc_final: 0.6011 (ptm-80) REVERT: C 338 GLN cc_start: 0.8005 (tm-30) cc_final: 0.7275 (tm-30) REVERT: C 351 ASN cc_start: 0.8585 (t0) cc_final: 0.8197 (t0) REVERT: C 363 TRP cc_start: 0.7568 (t60) cc_final: 0.7139 (t60) REVERT: C 367 ILE cc_start: 0.8498 (tt) cc_final: 0.8264 (pt) REVERT: C 374 ARG cc_start: 0.8437 (ttp80) cc_final: 0.8110 (ttt180) REVERT: C 383 ASN cc_start: 0.7135 (m110) cc_final: 0.6799 (m110) REVERT: C 406 ARG cc_start: 0.8008 (mpp-170) cc_final: 0.7619 (mtm-85) REVERT: C 427 GLU cc_start: 0.8253 (tp30) cc_final: 0.7896 (tp30) REVERT: C 431 ASP cc_start: 0.8499 (t0) cc_final: 0.8189 (t0) REVERT: C 453 ARG cc_start: 0.8244 (ttt180) cc_final: 0.7933 (ttt-90) REVERT: C 461 GLU cc_start: 0.7559 (mt-10) cc_final: 0.7300 (mt-10) REVERT: C 465 GLU cc_start: 0.7931 (OUTLIER) cc_final: 0.7450 (pm20) REVERT: C 474 TRP cc_start: 0.8411 (m100) cc_final: 0.7520 (m100) REVERT: C 495 ARG cc_start: 0.7781 (tmt170) cc_final: 0.7344 (tmt-80) REVERT: C 499 ASP cc_start: 0.7526 (OUTLIER) cc_final: 0.6618 (p0) REVERT: C 510 ILE cc_start: 0.8475 (mm) cc_final: 0.8133 (mm) REVERT: C 514 ILE cc_start: 0.8055 (mm) cc_final: 0.7784 (mm) REVERT: C 541 VAL cc_start: 0.8910 (t) cc_final: 0.8138 (p) REVERT: C 544 LYS cc_start: 0.8530 (tmmt) cc_final: 0.8294 (tmmt) REVERT: C 554 THR cc_start: 0.8031 (m) cc_final: 0.7629 (t) REVERT: C 584 ASP cc_start: 0.7174 (m-30) cc_final: 0.6337 (m-30) REVERT: C 607 LYS cc_start: 0.7865 (tptt) cc_final: 0.7421 (tptt) REVERT: C 608 ASN cc_start: 0.8730 (t0) cc_final: 0.7983 (t0) REVERT: D 61 ARG cc_start: 0.8454 (mtm110) cc_final: 0.7711 (mtm110) REVERT: D 79 ARG cc_start: 0.7633 (ptt90) cc_final: 0.6987 (ptt90) REVERT: D 125 PHE cc_start: 0.7903 (t80) cc_final: 0.7636 (t80) REVERT: D 177 ASP cc_start: 0.6777 (p0) cc_final: 0.6563 (p0) REVERT: D 219 LEU cc_start: 0.7883 (mt) cc_final: 0.7588 (mt) REVERT: D 223 GLU cc_start: 0.6949 (tm-30) cc_final: 0.6237 (tm-30) REVERT: D 234 GLU cc_start: 0.6864 (tm-30) cc_final: 0.6455 (tm-30) REVERT: D 295 LEU cc_start: 0.7706 (mt) cc_final: 0.7490 (mm) REVERT: D 300 GLN cc_start: 0.7853 (pp30) cc_final: 0.7615 (pp30) REVERT: D 305 VAL cc_start: 0.8506 (t) cc_final: 0.8141 (m) REVERT: D 326 ASN cc_start: 0.7831 (m-40) cc_final: 0.7461 (m-40) REVERT: D 341 ARG cc_start: 0.8081 (mtt90) cc_final: 0.7814 (mtm-85) REVERT: D 347 ASN cc_start: 0.7703 (m-40) cc_final: 0.7338 (m-40) REVERT: D 380 GLU cc_start: 0.7734 (tt0) cc_final: 0.7274 (tm-30) REVERT: D 383 ASN cc_start: 0.7733 (m110) cc_final: 0.7059 (m110) REVERT: D 400 ARG cc_start: 0.7651 (ptp-170) cc_final: 0.7228 (ttp80) REVERT: D 406 ARG cc_start: 0.8281 (mpp-170) cc_final: 0.7920 (mpp-170) REVERT: D 425 ILE cc_start: 0.7262 (tp) cc_final: 0.6909 (tp) REVERT: D 431 ASP cc_start: 0.8491 (t0) cc_final: 0.7924 (t0) REVERT: D 432 LEU cc_start: 0.8703 (tp) cc_final: 0.8306 (mt) REVERT: D 449 VAL cc_start: 0.8535 (p) cc_final: 0.8323 (t) REVERT: D 453 ARG cc_start: 0.8172 (ttt180) cc_final: 0.7903 (ttt90) REVERT: D 467 GLN cc_start: 0.8287 (mt0) cc_final: 0.8039 (pt0) REVERT: D 474 TRP cc_start: 0.8448 (m100) cc_final: 0.7353 (m100) REVERT: D 509 ASP cc_start: 0.7856 (m-30) cc_final: 0.7492 (m-30) REVERT: D 537 TYR cc_start: 0.8524 (t80) cc_final: 0.8135 (t80) REVERT: D 541 VAL cc_start: 0.8800 (t) cc_final: 0.8587 (t) REVERT: D 549 ASN cc_start: 0.7223 (m-40) cc_final: 0.7001 (m-40) REVERT: D 608 ASN cc_start: 0.8791 (t0) cc_final: 0.8350 (t0) REVERT: E 61 ARG cc_start: 0.8317 (mtm-85) cc_final: 0.7887 (mtm110) REVERT: E 69 ILE cc_start: 0.8651 (mm) cc_final: 0.8331 (tp) REVERT: E 101 SER cc_start: 0.7670 (m) cc_final: 0.7296 (t) REVERT: E 113 CYS cc_start: 0.7790 (t) cc_final: 0.7586 (t) REVERT: E 125 PHE cc_start: 0.7866 (t80) cc_final: 0.7648 (t80) REVERT: E 158 TRP cc_start: 0.8537 (t-100) cc_final: 0.8316 (t-100) REVERT: E 170 GLN cc_start: 0.8018 (tm-30) cc_final: 0.7587 (pp30) REVERT: E 179 MET cc_start: 0.7628 (ptp) cc_final: 0.7239 (ptp) REVERT: E 184 LYS cc_start: 0.8960 (mmmt) cc_final: 0.8697 (mmmt) REVERT: E 197 TYR cc_start: 0.7336 (t80) cc_final: 0.6958 (t80) REVERT: E 199 ARG cc_start: 0.7844 (mtp180) cc_final: 0.7238 (mtp180) REVERT: E 240 ARG cc_start: 0.7688 (OUTLIER) cc_final: 0.7306 (ptt180) REVERT: E 255 ARG cc_start: 0.7884 (ttp80) cc_final: 0.7410 (ttp80) REVERT: E 291 PRO cc_start: 0.8512 (Cg_exo) cc_final: 0.8220 (Cg_endo) REVERT: E 316 GLU cc_start: 0.7238 (mm-30) cc_final: 0.7022 (mm-30) REVERT: E 326 ASN cc_start: 0.7874 (m-40) cc_final: 0.7409 (m-40) REVERT: E 328 LYS cc_start: 0.8066 (mttt) cc_final: 0.7596 (mttt) REVERT: E 351 ASN cc_start: 0.8509 (t0) cc_final: 0.8156 (t0) REVERT: E 363 TRP cc_start: 0.7625 (t60) cc_final: 0.7232 (t60) REVERT: E 406 ARG cc_start: 0.8293 (mpp-170) cc_final: 0.7853 (mtm-85) REVERT: E 409 GLU cc_start: 0.8477 (mt-10) cc_final: 0.8259 (mt-10) REVERT: E 427 GLU cc_start: 0.8311 (tp30) cc_final: 0.7667 (tp30) REVERT: E 432 LEU cc_start: 0.8529 (tp) cc_final: 0.8201 (mt) REVERT: E 453 ARG cc_start: 0.7999 (ttt180) cc_final: 0.7628 (ttt180) REVERT: E 458 GLN cc_start: 0.8200 (mt0) cc_final: 0.7919 (mt0) REVERT: E 467 GLN cc_start: 0.8277 (mt0) cc_final: 0.8066 (pt0) REVERT: E 470 LYS cc_start: 0.8286 (mttt) cc_final: 0.7996 (mttt) REVERT: E 474 TRP cc_start: 0.8335 (m100) cc_final: 0.7631 (m100) REVERT: E 486 MET cc_start: 0.7961 (mtp) cc_final: 0.7696 (mtp) REVERT: E 495 ARG cc_start: 0.7511 (tmt-80) cc_final: 0.7188 (tmt-80) REVERT: E 496 THR cc_start: 0.8023 (m) cc_final: 0.7798 (p) REVERT: E 508 TYR cc_start: 0.7394 (m-10) cc_final: 0.7183 (m-10) REVERT: E 509 ASP cc_start: 0.8011 (m-30) cc_final: 0.7576 (m-30) REVERT: E 510 ILE cc_start: 0.8482 (mm) cc_final: 0.8107 (mm) REVERT: E 544 LYS cc_start: 0.8511 (tmmt) cc_final: 0.8200 (tmmt) REVERT: E 584 ASP cc_start: 0.7245 (m-30) cc_final: 0.6768 (m-30) REVERT: E 607 LYS cc_start: 0.7808 (tptt) cc_final: 0.7386 (tptt) REVERT: E 608 ASN cc_start: 0.8702 (t0) cc_final: 0.7946 (t0) REVERT: F 65 ARG cc_start: 0.8521 (ttm110) cc_final: 0.8229 (mtm-85) REVERT: F 69 ILE cc_start: 0.8460 (mm) cc_final: 0.8259 (tp) REVERT: F 79 ARG cc_start: 0.7591 (ptt90) cc_final: 0.6942 (ttp-110) REVERT: F 184 LYS cc_start: 0.8751 (mmmt) cc_final: 0.8537 (mmmt) REVERT: F 199 ARG cc_start: 0.7933 (mtp180) cc_final: 0.7540 (mtp180) REVERT: F 238 ILE cc_start: 0.8278 (OUTLIER) cc_final: 0.8069 (pt) REVERT: F 240 ARG cc_start: 0.7932 (OUTLIER) cc_final: 0.7616 (ttp80) REVERT: F 255 ARG cc_start: 0.7631 (ttp80) cc_final: 0.7140 (ttp80) REVERT: F 265 ARG cc_start: 0.7242 (mtt180) cc_final: 0.7026 (mtt180) REVERT: F 282 THR cc_start: 0.8231 (p) cc_final: 0.8031 (m) REVERT: F 326 ASN cc_start: 0.7922 (m-40) cc_final: 0.7458 (m-40) REVERT: F 328 LYS cc_start: 0.8339 (mttt) cc_final: 0.7842 (mttt) REVERT: F 338 GLN cc_start: 0.7736 (tp40) cc_final: 0.7041 (tp-100) REVERT: F 347 ASN cc_start: 0.7657 (m-40) cc_final: 0.7325 (m-40) REVERT: F 350 PHE cc_start: 0.8192 (m-80) cc_final: 0.7652 (m-80) REVERT: F 363 TRP cc_start: 0.7470 (t60) cc_final: 0.7117 (t60) REVERT: F 374 ARG cc_start: 0.8079 (ttt180) cc_final: 0.7683 (ttt-90) REVERT: F 375 GLU cc_start: 0.8493 (mt-10) cc_final: 0.8178 (mt-10) REVERT: F 383 ASN cc_start: 0.7938 (t0) cc_final: 0.7485 (t0) REVERT: F 409 GLU cc_start: 0.8086 (mp0) cc_final: 0.7368 (mp0) REVERT: F 425 ILE cc_start: 0.7173 (tp) cc_final: 0.6807 (tp) REVERT: F 453 ARG cc_start: 0.8229 (ttt180) cc_final: 0.7790 (ttt90) REVERT: F 467 GLN cc_start: 0.8319 (mt0) cc_final: 0.7471 (mp10) REVERT: F 474 TRP cc_start: 0.8344 (m100) cc_final: 0.7191 (m100) REVERT: F 499 ASP cc_start: 0.7306 (p0) cc_final: 0.6873 (p0) REVERT: F 541 VAL cc_start: 0.8892 (t) cc_final: 0.8596 (t) REVERT: F 544 LYS cc_start: 0.8493 (tmmt) cc_final: 0.8292 (tmmt) REVERT: F 549 ASN cc_start: 0.7307 (m-40) cc_final: 0.7066 (m-40) REVERT: F 607 LYS cc_start: 0.7959 (tptt) cc_final: 0.7434 (tptt) REVERT: F 608 ASN cc_start: 0.8677 (t0) cc_final: 0.7903 (t0) REVERT: G 67 HIS cc_start: 0.8303 (t-90) cc_final: 0.8009 (t70) REVERT: G 101 SER cc_start: 0.7406 (m) cc_final: 0.6929 (t) REVERT: G 119 GLU cc_start: 0.7148 (pm20) cc_final: 0.6181 (pm20) REVERT: G 179 MET cc_start: 0.7659 (ptp) cc_final: 0.7340 (ptp) REVERT: G 188 ASP cc_start: 0.7413 (p0) cc_final: 0.6997 (p0) REVERT: G 266 GLU cc_start: 0.7242 (mp0) cc_final: 0.6836 (tp30) REVERT: G 282 THR cc_start: 0.8317 (p) cc_final: 0.8001 (t) REVERT: G 285 ARG cc_start: 0.7470 (mtp180) cc_final: 0.7065 (ttp-170) REVERT: G 310 ASP cc_start: 0.6513 (m-30) cc_final: 0.6038 (m-30) REVERT: G 326 ASN cc_start: 0.8065 (m-40) cc_final: 0.7552 (m-40) REVERT: G 328 LYS cc_start: 0.8138 (mttt) cc_final: 0.7696 (mttt) REVERT: G 341 ARG cc_start: 0.8333 (mtt90) cc_final: 0.8010 (mpp80) REVERT: G 351 ASN cc_start: 0.8571 (t0) cc_final: 0.8245 (t0) REVERT: G 363 TRP cc_start: 0.7684 (t60) cc_final: 0.7196 (t60) REVERT: G 381 LEU cc_start: 0.8723 (tp) cc_final: 0.8429 (tp) REVERT: G 383 ASN cc_start: 0.7016 (m110) cc_final: 0.6561 (m110) REVERT: G 394 ARG cc_start: 0.8104 (mtm-85) cc_final: 0.7755 (mtm-85) REVERT: G 406 ARG cc_start: 0.8389 (mpp-170) cc_final: 0.7951 (mpp-170) REVERT: G 409 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8083 (mt-10) REVERT: G 427 GLU cc_start: 0.8175 (tp30) cc_final: 0.7645 (tp30) REVERT: G 453 ARG cc_start: 0.8135 (ttt180) cc_final: 0.7913 (ttp80) REVERT: G 461 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7121 (mt-10) REVERT: G 467 GLN cc_start: 0.8276 (mt0) cc_final: 0.7803 (mt0) REVERT: G 474 TRP cc_start: 0.8385 (m100) cc_final: 0.7778 (m100) REVERT: G 479 GLU cc_start: 0.7103 (tt0) cc_final: 0.6897 (tt0) REVERT: G 495 ARG cc_start: 0.7673 (tmt170) cc_final: 0.7375 (tmt170) REVERT: G 499 ASP cc_start: 0.7628 (p0) cc_final: 0.6387 (p0) REVERT: G 510 ILE cc_start: 0.8427 (mm) cc_final: 0.8095 (mm) REVERT: G 514 ILE cc_start: 0.8307 (mm) cc_final: 0.8024 (mm) REVERT: G 541 VAL cc_start: 0.8979 (t) cc_final: 0.8300 (p) REVERT: G 544 LYS cc_start: 0.8544 (tmmt) cc_final: 0.8297 (tmmt) REVERT: G 554 THR cc_start: 0.7992 (m) cc_final: 0.7691 (t) REVERT: G 608 ASN cc_start: 0.8671 (t0) cc_final: 0.8107 (t0) REVERT: H 61 ARG cc_start: 0.8114 (mtm110) cc_final: 0.7891 (mtm110) REVERT: H 69 ILE cc_start: 0.8476 (mm) cc_final: 0.8057 (tp) REVERT: H 79 ARG cc_start: 0.7449 (ptt90) cc_final: 0.7151 (ptm-80) REVERT: H 128 SER cc_start: 0.7801 (t) cc_final: 0.7416 (p) REVERT: H 158 TRP cc_start: 0.8444 (t-100) cc_final: 0.8005 (t-100) REVERT: H 184 LYS cc_start: 0.8791 (mmmt) cc_final: 0.8417 (mmmt) REVERT: H 199 ARG cc_start: 0.7809 (mtp180) cc_final: 0.7442 (mtp180) REVERT: H 223 GLU cc_start: 0.7012 (tm-30) cc_final: 0.6184 (tm-30) REVERT: H 234 GLU cc_start: 0.6996 (tt0) cc_final: 0.6452 (tt0) REVERT: H 240 ARG cc_start: 0.7875 (OUTLIER) cc_final: 0.7505 (ptp90) REVERT: H 266 GLU cc_start: 0.7462 (mp0) cc_final: 0.7149 (tp30) REVERT: H 285 ARG cc_start: 0.7243 (mtm180) cc_final: 0.7040 (ttm110) REVERT: H 305 VAL cc_start: 0.8507 (t) cc_final: 0.8118 (m) REVERT: H 326 ASN cc_start: 0.7827 (m-40) cc_final: 0.7343 (m-40) REVERT: H 328 LYS cc_start: 0.8281 (mttt) cc_final: 0.7951 (mttt) REVERT: H 367 ILE cc_start: 0.8740 (OUTLIER) cc_final: 0.8513 (pt) REVERT: H 383 ASN cc_start: 0.7410 (m-40) cc_final: 0.7169 (m-40) REVERT: H 406 ARG cc_start: 0.8389 (mpp-170) cc_final: 0.8100 (mpp-170) REVERT: H 425 ILE cc_start: 0.7215 (tp) cc_final: 0.6871 (tp) REVERT: H 431 ASP cc_start: 0.8462 (t0) cc_final: 0.8200 (t70) REVERT: H 432 LEU cc_start: 0.8543 (tp) cc_final: 0.8033 (mt) REVERT: H 435 GLN cc_start: 0.7458 (OUTLIER) cc_final: 0.7048 (mp10) REVERT: H 453 ARG cc_start: 0.8274 (ttt180) cc_final: 0.7923 (ttt90) REVERT: H 467 GLN cc_start: 0.8265 (OUTLIER) cc_final: 0.8013 (pt0) REVERT: H 499 ASP cc_start: 0.7469 (p0) cc_final: 0.6914 (p0) REVERT: H 544 LYS cc_start: 0.8543 (tmmt) cc_final: 0.8325 (tmmt) REVERT: H 549 ASN cc_start: 0.7318 (m-40) cc_final: 0.7026 (m-40) REVERT: H 608 ASN cc_start: 0.8876 (t0) cc_final: 0.8551 (t0) outliers start: 117 outliers final: 94 residues processed: 1211 average time/residue: 0.4992 time to fit residues: 920.2687 Evaluate side-chains 1224 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 1116 time to evaluate : 3.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 170 GLN 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 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 198 LEU Chi-restraints excluded: chain B residue 310 ASP 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 400 ARG 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 538 ILE 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 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 411 THR Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 499 ASP 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 538 ILE 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 240 ARG Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 314 SER 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 384 VAL Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 238 ILE Chi-restraints excluded: chain F residue 240 ARG 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 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 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 298 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 411 THR Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 469 ASP 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 114 MET Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 240 ARG Chi-restraints excluded: chain H residue 261 VAL Chi-restraints excluded: chain H residue 310 ASP 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 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 435 GLN Chi-restraints excluded: chain H residue 441 TRP Chi-restraints excluded: chain H residue 467 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=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 236 optimal weight: 0.9980 chunk 28 optimal weight: 0.5980 chunk 355 optimal weight: 0.0670 chunk 201 optimal weight: 8.9990 chunk 252 optimal weight: 8.9990 chunk 59 optimal weight: 4.9990 chunk 55 optimal weight: 3.9990 chunk 50 optimal weight: 3.9990 chunk 24 optimal weight: 0.8980 chunk 205 optimal weight: 0.6980 chunk 311 optimal weight: 4.9990 overall best weight: 0.6518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 HIS A 170 GLN A 399 ASN A 624 ASN B 372 GLN ** B 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 458 GLN ** B 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 338 GLN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 67 HIS ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 338 GLN G 519 GLN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 273 ASN H 399 ASN ** H 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3814 r_free = 0.3814 target = 0.139646 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.112575 restraints weight = 59212.926| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3473 r_free = 0.3473 target = 0.116810 restraints weight = 30563.612| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3517 r_free = 0.3517 target = 0.119745 restraints weight = 19635.678| |-----------------------------------------------------------------------------| r_work (final): 0.3511 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7284 moved from start: 0.4044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 33757 Z= 0.151 Angle : 0.644 8.777 45697 Z= 0.332 Chirality : 0.045 0.232 5059 Planarity : 0.004 0.065 5909 Dihedral : 4.921 59.521 4519 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 12.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.49 % Favored : 94.51 % 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.22 (0.14), residues: 4004 helix: 0.82 (0.13), residues: 1475 sheet: -0.30 (0.18), residues: 947 loop : -0.86 (0.16), residues: 1582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.001 TRP F 122 HIS 0.005 0.001 HIS H 405 PHE 0.030 0.001 PHE E 248 TYR 0.053 0.002 TYR B 484 ARG 0.016 0.001 ARG C 61 Details of bonding type rmsd hydrogen bonds : bond 0.03301 ( 1389) hydrogen bonds : angle 5.66454 ( 3813) covalent geometry : bond 0.00337 (33757) covalent geometry : angle 0.64436 (45697) *********************** 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 1252 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 1138 time to evaluate : 3.588 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: A 79 ARG cc_start: 0.7406 (ptt90) cc_final: 0.7105 (ptm-80) REVERT: A 101 SER cc_start: 0.7646 (m) cc_final: 0.7365 (t) REVERT: A 113 CYS cc_start: 0.7400 (t) cc_final: 0.7151 (t) REVERT: A 152 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7691 (mm-30) REVERT: A 179 MET cc_start: 0.7708 (ptp) cc_final: 0.7319 (ptp) REVERT: A 184 LYS cc_start: 0.8779 (mmmt) cc_final: 0.8153 (mmmt) REVERT: A 199 ARG cc_start: 0.7932 (mtp180) cc_final: 0.7372 (mtp180) REVERT: A 240 ARG cc_start: 0.7669 (OUTLIER) cc_final: 0.7356 (ptt180) REVERT: A 261 VAL cc_start: 0.8253 (OUTLIER) cc_final: 0.7932 (p) REVERT: A 265 ARG cc_start: 0.7269 (mtt90) cc_final: 0.6948 (mtt90) REVERT: A 316 GLU cc_start: 0.7140 (mt-10) cc_final: 0.6757 (mt-10) REVERT: A 326 ASN cc_start: 0.7964 (m-40) cc_final: 0.7468 (m-40) REVERT: A 351 ASN cc_start: 0.8706 (t0) cc_final: 0.8278 (t0) REVERT: A 363 TRP cc_start: 0.7647 (t60) cc_final: 0.7152 (t60) REVERT: A 367 ILE cc_start: 0.8649 (tt) cc_final: 0.8311 (pt) REVERT: A 383 ASN cc_start: 0.6893 (m110) cc_final: 0.6451 (m110) REVERT: A 394 ARG cc_start: 0.8168 (mtm-85) cc_final: 0.7907 (mtm-85) REVERT: A 406 ARG cc_start: 0.8293 (mpp-170) cc_final: 0.7942 (mtm-85) REVERT: A 413 PHE cc_start: 0.6673 (t80) cc_final: 0.6281 (t80) REVERT: A 427 GLU cc_start: 0.8095 (tp30) cc_final: 0.7575 (tp30) REVERT: A 435 GLN cc_start: 0.7276 (mm-40) cc_final: 0.6992 (mp10) REVERT: A 453 ARG cc_start: 0.8134 (ttt180) cc_final: 0.7765 (ttt-90) REVERT: A 458 GLN cc_start: 0.8256 (mt0) cc_final: 0.7996 (mt0) REVERT: A 467 GLN cc_start: 0.8148 (mt0) cc_final: 0.7699 (mt0) REVERT: A 492 GLN cc_start: 0.7796 (mt0) cc_final: 0.7273 (mt0) REVERT: A 502 GLN cc_start: 0.8249 (tp40) cc_final: 0.7726 (tp40) REVERT: A 510 ILE cc_start: 0.8592 (mm) cc_final: 0.8115 (mm) REVERT: A 519 GLN cc_start: 0.7818 (mt0) cc_final: 0.7511 (mt0) REVERT: A 544 LYS cc_start: 0.8457 (tmmt) cc_final: 0.8140 (tmmt) REVERT: A 550 ASN cc_start: 0.8313 (t0) cc_final: 0.8072 (t0) REVERT: A 584 ASP cc_start: 0.7072 (m-30) cc_final: 0.6335 (m-30) REVERT: A 607 LYS cc_start: 0.7980 (tptt) cc_final: 0.7629 (tptt) REVERT: A 608 ASN cc_start: 0.8778 (t0) cc_final: 0.7922 (t0) REVERT: B 61 ARG cc_start: 0.8341 (mtt90) cc_final: 0.7811 (mtm110) REVERT: B 79 ARG cc_start: 0.7188 (ptm-80) cc_final: 0.6885 (ptm-80) REVERT: B 128 SER cc_start: 0.7333 (t) cc_final: 0.6915 (p) REVERT: B 184 LYS cc_start: 0.8769 (mmmt) cc_final: 0.8496 (mmmt) REVERT: B 198 LEU cc_start: 0.7503 (OUTLIER) cc_final: 0.7175 (pp) REVERT: B 199 ARG cc_start: 0.7740 (mtp180) cc_final: 0.6971 (mtp-110) REVERT: B 219 LEU cc_start: 0.7932 (mt) cc_final: 0.7666 (mt) REVERT: B 223 GLU cc_start: 0.7042 (tm-30) cc_final: 0.6699 (tm-30) REVERT: B 255 ARG cc_start: 0.7714 (ttp80) cc_final: 0.7198 (ttp80) REVERT: B 265 ARG cc_start: 0.7288 (mtt180) cc_final: 0.7000 (mtt90) REVERT: B 266 GLU cc_start: 0.7502 (mm-30) cc_final: 0.7101 (mm-30) REVERT: B 290 LEU cc_start: 0.8399 (tp) cc_final: 0.8125 (tt) REVERT: B 305 VAL cc_start: 0.8521 (t) cc_final: 0.8156 (m) REVERT: B 326 ASN cc_start: 0.7822 (m-40) cc_final: 0.7387 (m-40) REVERT: B 338 GLN cc_start: 0.7757 (tm-30) cc_final: 0.7310 (tm-30) REVERT: B 339 GLN cc_start: 0.8156 (mm-40) cc_final: 0.7575 (mm-40) REVERT: B 344 GLU cc_start: 0.7538 (tt0) cc_final: 0.7257 (tt0) REVERT: B 375 GLU cc_start: 0.8247 (mt-10) cc_final: 0.8001 (mt-10) REVERT: B 380 GLU cc_start: 0.7940 (tt0) cc_final: 0.7555 (tm-30) REVERT: B 383 ASN cc_start: 0.8040 (t0) cc_final: 0.7717 (t0) REVERT: B 394 ARG cc_start: 0.8371 (mtm180) cc_final: 0.8140 (mtm-85) REVERT: B 400 ARG cc_start: 0.7780 (OUTLIER) cc_final: 0.7417 (ttp80) REVERT: B 406 ARG cc_start: 0.8094 (mpp-170) cc_final: 0.7773 (mtm-85) REVERT: B 432 LEU cc_start: 0.8416 (tp) cc_final: 0.8096 (tp) REVERT: B 453 ARG cc_start: 0.8220 (ttt180) cc_final: 0.7780 (ttt90) REVERT: B 499 ASP cc_start: 0.7318 (p0) cc_final: 0.6793 (p0) REVERT: B 549 ASN cc_start: 0.7374 (m-40) cc_final: 0.6887 (m-40) REVERT: B 608 ASN cc_start: 0.8748 (t0) cc_final: 0.8274 (t0) REVERT: C 61 ARG cc_start: 0.8072 (mtm-85) cc_final: 0.7797 (mtm110) REVERT: C 67 HIS cc_start: 0.8361 (t-90) cc_final: 0.8135 (t70) REVERT: C 101 SER cc_start: 0.7734 (m) cc_final: 0.7142 (t) REVERT: C 125 PHE cc_start: 0.7743 (t80) cc_final: 0.7534 (t80) REVERT: C 152 GLU cc_start: 0.7844 (mm-30) cc_final: 0.6918 (mp0) REVERT: C 158 TRP cc_start: 0.8370 (t-100) cc_final: 0.8075 (t-100) REVERT: C 166 GLU cc_start: 0.8160 (mt-10) cc_final: 0.7402 (mt-10) REVERT: C 170 GLN cc_start: 0.8143 (tm-30) cc_final: 0.7784 (tm-30) REVERT: C 179 MET cc_start: 0.7688 (ptp) cc_final: 0.7319 (ptp) REVERT: C 184 LYS cc_start: 0.8916 (mmmt) cc_final: 0.8340 (mmmt) REVERT: C 188 ASP cc_start: 0.7630 (p0) cc_final: 0.7134 (p0) REVERT: C 199 ARG cc_start: 0.7818 (mtp180) cc_final: 0.7053 (mtp-110) REVERT: C 240 ARG cc_start: 0.7815 (ttp-110) cc_final: 0.7573 (ptm160) REVERT: C 255 ARG cc_start: 0.7983 (ttp80) cc_final: 0.7394 (ttp80) REVERT: C 276 THR cc_start: 0.8457 (m) cc_final: 0.8193 (t) REVERT: C 304 ILE cc_start: 0.7333 (mt) cc_final: 0.7073 (mt) REVERT: C 310 ASP cc_start: 0.6803 (p0) cc_final: 0.6603 (p0) REVERT: C 326 ASN cc_start: 0.7911 (m-40) cc_final: 0.7504 (m-40) REVERT: C 328 LYS cc_start: 0.8146 (mttt) cc_final: 0.7740 (mttt) REVERT: C 329 ARG cc_start: 0.7974 (ptt180) cc_final: 0.5987 (ptm-80) REVERT: C 338 GLN cc_start: 0.7996 (tm-30) cc_final: 0.7280 (tm-30) REVERT: C 351 ASN cc_start: 0.8595 (t0) cc_final: 0.8218 (t0) REVERT: C 363 TRP cc_start: 0.7555 (t60) cc_final: 0.7117 (t60) REVERT: C 367 ILE cc_start: 0.8490 (tt) cc_final: 0.8251 (pt) REVERT: C 374 ARG cc_start: 0.8421 (ttp80) cc_final: 0.8092 (ttt180) REVERT: C 383 ASN cc_start: 0.7117 (m110) cc_final: 0.6780 (m110) REVERT: C 406 ARG cc_start: 0.8003 (mpp-170) cc_final: 0.7638 (mtm-85) REVERT: C 427 GLU cc_start: 0.8304 (tp30) cc_final: 0.7921 (tp30) REVERT: C 431 ASP cc_start: 0.8506 (t0) cc_final: 0.8223 (t0) REVERT: C 453 ARG cc_start: 0.8215 (ttt180) cc_final: 0.7892 (ttt-90) REVERT: C 458 GLN cc_start: 0.8139 (mt0) cc_final: 0.7860 (mt0) REVERT: C 461 GLU cc_start: 0.7587 (mt-10) cc_final: 0.7331 (mt-10) REVERT: C 474 TRP cc_start: 0.8395 (m100) cc_final: 0.7533 (m100) REVERT: C 495 ARG cc_start: 0.7785 (tmt170) cc_final: 0.7344 (tmt-80) REVERT: C 499 ASP cc_start: 0.7509 (p0) cc_final: 0.6588 (p0) REVERT: C 510 ILE cc_start: 0.8518 (mm) cc_final: 0.8117 (mm) REVERT: C 514 ILE cc_start: 0.8069 (mm) cc_final: 0.7788 (mm) REVERT: C 541 VAL cc_start: 0.8909 (t) cc_final: 0.8162 (p) REVERT: C 544 LYS cc_start: 0.8530 (tmmt) cc_final: 0.8297 (tmmt) REVERT: C 554 THR cc_start: 0.8029 (m) cc_final: 0.7627 (t) REVERT: C 584 ASP cc_start: 0.7163 (m-30) cc_final: 0.6331 (m-30) REVERT: C 607 LYS cc_start: 0.7846 (tptt) cc_final: 0.7427 (tptt) REVERT: C 608 ASN cc_start: 0.8727 (t0) cc_final: 0.7988 (t0) REVERT: D 61 ARG cc_start: 0.8479 (mtm110) cc_final: 0.7716 (mtm110) REVERT: D 79 ARG cc_start: 0.7611 (ptt90) cc_final: 0.6964 (ptt90) REVERT: D 114 MET cc_start: 0.8195 (mtp) cc_final: 0.7748 (mmt) REVERT: D 125 PHE cc_start: 0.7869 (t80) cc_final: 0.7623 (t80) REVERT: D 219 LEU cc_start: 0.7912 (mt) cc_final: 0.7574 (mt) REVERT: D 223 GLU cc_start: 0.6981 (tm-30) cc_final: 0.6275 (tm-30) REVERT: D 234 GLU cc_start: 0.6834 (tm-30) cc_final: 0.6437 (tm-30) REVERT: D 295 LEU cc_start: 0.7700 (mt) cc_final: 0.7482 (mm) REVERT: D 305 VAL cc_start: 0.8506 (t) cc_final: 0.8128 (m) REVERT: D 326 ASN cc_start: 0.7811 (m-40) cc_final: 0.7446 (m-40) REVERT: D 341 ARG cc_start: 0.8122 (mtt90) cc_final: 0.7874 (mtm-85) REVERT: D 347 ASN cc_start: 0.7713 (m-40) cc_final: 0.7294 (m-40) REVERT: D 380 GLU cc_start: 0.7708 (tt0) cc_final: 0.7237 (tm-30) REVERT: D 383 ASN cc_start: 0.7654 (m110) cc_final: 0.6991 (m110) REVERT: D 400 ARG cc_start: 0.7643 (ptp-170) cc_final: 0.7229 (ttp80) REVERT: D 406 ARG cc_start: 0.8272 (mpp-170) cc_final: 0.7875 (mtm-85) REVERT: D 425 ILE cc_start: 0.7229 (tp) cc_final: 0.6879 (tp) REVERT: D 427 GLU cc_start: 0.8313 (tp30) cc_final: 0.8092 (tp30) REVERT: D 431 ASP cc_start: 0.8478 (t0) cc_final: 0.7888 (t0) REVERT: D 432 LEU cc_start: 0.8661 (tp) cc_final: 0.8287 (mt) REVERT: D 449 VAL cc_start: 0.8566 (p) cc_final: 0.8358 (t) REVERT: D 453 ARG cc_start: 0.8180 (ttt180) cc_final: 0.7910 (ttt90) REVERT: D 467 GLN cc_start: 0.8265 (OUTLIER) cc_final: 0.8036 (pt0) REVERT: D 474 TRP cc_start: 0.8445 (m100) cc_final: 0.7345 (m100) REVERT: D 484 TYR cc_start: 0.8323 (m-80) cc_final: 0.7826 (m-10) REVERT: D 499 ASP cc_start: 0.7425 (p0) cc_final: 0.6971 (p0) REVERT: D 537 TYR cc_start: 0.8510 (t80) cc_final: 0.8167 (t80) REVERT: D 549 ASN cc_start: 0.7240 (m-40) cc_final: 0.6956 (m-40) REVERT: D 608 ASN cc_start: 0.8786 (t0) cc_final: 0.8338 (t0) REVERT: E 61 ARG cc_start: 0.8343 (mtm-85) cc_final: 0.7853 (mtm110) REVERT: E 69 ILE cc_start: 0.8548 (mm) cc_final: 0.8272 (tp) REVERT: E 101 SER cc_start: 0.7666 (m) cc_final: 0.7284 (t) REVERT: E 125 PHE cc_start: 0.7887 (t80) cc_final: 0.7662 (t80) REVERT: E 158 TRP cc_start: 0.8535 (t-100) cc_final: 0.8319 (t-100) REVERT: E 170 GLN cc_start: 0.8004 (tm-30) cc_final: 0.7551 (pp30) REVERT: E 179 MET cc_start: 0.7647 (ptp) cc_final: 0.7235 (ptp) REVERT: E 184 LYS cc_start: 0.8966 (mmmt) cc_final: 0.8702 (mmmt) REVERT: E 197 TYR cc_start: 0.7333 (t80) cc_final: 0.6947 (t80) REVERT: E 199 ARG cc_start: 0.7842 (mtp180) cc_final: 0.7237 (mtp180) REVERT: E 240 ARG cc_start: 0.7687 (OUTLIER) cc_final: 0.7279 (ptt180) REVERT: E 255 ARG cc_start: 0.7889 (ttp80) cc_final: 0.7402 (ttp80) REVERT: E 266 GLU cc_start: 0.7396 (mm-30) cc_final: 0.6996 (tp30) REVERT: E 291 PRO cc_start: 0.8523 (Cg_exo) cc_final: 0.8222 (Cg_endo) REVERT: E 316 GLU cc_start: 0.7300 (mm-30) cc_final: 0.7002 (mm-30) REVERT: E 326 ASN cc_start: 0.7859 (m-40) cc_final: 0.7391 (m-40) REVERT: E 328 LYS cc_start: 0.8029 (mttt) cc_final: 0.7564 (mttt) REVERT: E 351 ASN cc_start: 0.8505 (t0) cc_final: 0.8157 (t0) REVERT: E 363 TRP cc_start: 0.7609 (t60) cc_final: 0.7210 (t60) REVERT: E 400 ARG cc_start: 0.7566 (ptp-170) cc_final: 0.7287 (ttp80) REVERT: E 406 ARG cc_start: 0.8302 (mpp-170) cc_final: 0.7777 (mtm-85) REVERT: E 409 GLU cc_start: 0.8486 (mt-10) cc_final: 0.8212 (mt-10) REVERT: E 432 LEU cc_start: 0.8530 (tp) cc_final: 0.8184 (mt) REVERT: E 453 ARG cc_start: 0.7987 (ttt180) cc_final: 0.7737 (ttt180) REVERT: E 458 GLN cc_start: 0.8281 (mt0) cc_final: 0.7986 (mt0) REVERT: E 467 GLN cc_start: 0.8300 (mt0) cc_final: 0.8068 (pt0) REVERT: E 470 LYS cc_start: 0.8283 (mttt) cc_final: 0.7991 (mttt) REVERT: E 474 TRP cc_start: 0.8329 (m100) cc_final: 0.7615 (m100) REVERT: E 486 MET cc_start: 0.8012 (mtp) cc_final: 0.7776 (mtp) REVERT: E 495 ARG cc_start: 0.7507 (tmt-80) cc_final: 0.7203 (tmt-80) REVERT: E 499 ASP cc_start: 0.7426 (p0) cc_final: 0.6720 (p0) REVERT: E 508 TYR cc_start: 0.7333 (m-10) cc_final: 0.6946 (m-80) REVERT: E 509 ASP cc_start: 0.8012 (m-30) cc_final: 0.7596 (m-30) REVERT: E 510 ILE cc_start: 0.8460 (mm) cc_final: 0.7928 (mm) REVERT: E 544 LYS cc_start: 0.8490 (tmmt) cc_final: 0.8188 (tmmt) REVERT: E 607 LYS cc_start: 0.7827 (tptt) cc_final: 0.7443 (tptt) REVERT: E 608 ASN cc_start: 0.8692 (t0) cc_final: 0.7884 (t0) REVERT: F 65 ARG cc_start: 0.8548 (ttm110) cc_final: 0.8238 (mtm-85) REVERT: F 79 ARG cc_start: 0.7597 (ptt90) cc_final: 0.6936 (ttp-110) REVERT: F 184 LYS cc_start: 0.8755 (mmmt) cc_final: 0.8535 (mmmt) REVERT: F 199 ARG cc_start: 0.7884 (mtp180) cc_final: 0.7546 (mtp180) REVERT: F 240 ARG cc_start: 0.7976 (OUTLIER) cc_final: 0.7638 (ttp80) REVERT: F 255 ARG cc_start: 0.7643 (ttp80) cc_final: 0.7150 (ttp80) REVERT: F 265 ARG cc_start: 0.7242 (mtt180) cc_final: 0.7020 (mtt180) REVERT: F 290 LEU cc_start: 0.8484 (tp) cc_final: 0.8265 (tt) REVERT: F 305 VAL cc_start: 0.8459 (t) cc_final: 0.7985 (p) REVERT: F 326 ASN cc_start: 0.7912 (m-40) cc_final: 0.7443 (m-40) REVERT: F 328 LYS cc_start: 0.8332 (mttt) cc_final: 0.7836 (mttt) REVERT: F 338 GLN cc_start: 0.7739 (tp40) cc_final: 0.7056 (tp-100) REVERT: F 347 ASN cc_start: 0.7661 (m-40) cc_final: 0.7339 (m-40) REVERT: F 350 PHE cc_start: 0.8193 (m-80) cc_final: 0.7652 (m-80) REVERT: F 363 TRP cc_start: 0.7446 (t60) cc_final: 0.7071 (t60) REVERT: F 374 ARG cc_start: 0.8066 (ttt180) cc_final: 0.7677 (ttt-90) REVERT: F 386 GLN cc_start: 0.8150 (pt0) cc_final: 0.7928 (pt0) REVERT: F 409 GLU cc_start: 0.8129 (mp0) cc_final: 0.7787 (mt-10) REVERT: F 425 ILE cc_start: 0.7140 (tp) cc_final: 0.6766 (tp) REVERT: F 453 ARG cc_start: 0.8223 (ttt180) cc_final: 0.7784 (ttt90) REVERT: F 455 MET cc_start: 0.8213 (ttm) cc_final: 0.7978 (tpp) REVERT: F 467 GLN cc_start: 0.8347 (mt0) cc_final: 0.7415 (mp10) REVERT: F 474 TRP cc_start: 0.8333 (m100) cc_final: 0.7180 (m100) REVERT: F 499 ASP cc_start: 0.7284 (p0) cc_final: 0.6876 (p0) REVERT: F 541 VAL cc_start: 0.8878 (t) cc_final: 0.8511 (p) REVERT: F 549 ASN cc_start: 0.7316 (m-40) cc_final: 0.7070 (m-40) REVERT: F 607 LYS cc_start: 0.7868 (tptt) cc_final: 0.7440 (tptt) REVERT: F 608 ASN cc_start: 0.8675 (t0) cc_final: 0.7978 (t0) REVERT: G 67 HIS cc_start: 0.8307 (t-90) cc_final: 0.8037 (t70) REVERT: G 101 SER cc_start: 0.7395 (m) cc_final: 0.6927 (t) REVERT: G 119 GLU cc_start: 0.7176 (pm20) cc_final: 0.6203 (pm20) REVERT: G 179 MET cc_start: 0.7671 (ptp) cc_final: 0.7359 (ptp) REVERT: G 188 ASP cc_start: 0.7392 (p0) cc_final: 0.6970 (p0) REVERT: G 252 LEU cc_start: 0.8595 (mp) cc_final: 0.8267 (mt) REVERT: G 266 GLU cc_start: 0.7205 (mp0) cc_final: 0.6794 (tp30) REVERT: G 282 THR cc_start: 0.8324 (p) cc_final: 0.8038 (t) REVERT: G 285 ARG cc_start: 0.7443 (mtp180) cc_final: 0.7062 (ttp-170) REVERT: G 326 ASN cc_start: 0.8051 (m-40) cc_final: 0.7545 (m-40) REVERT: G 328 LYS cc_start: 0.8134 (mttt) cc_final: 0.7722 (mttt) REVERT: G 329 ARG cc_start: 0.7990 (ptt180) cc_final: 0.6452 (ptt90) REVERT: G 351 ASN cc_start: 0.8582 (t0) cc_final: 0.8243 (t0) REVERT: G 363 TRP cc_start: 0.7665 (t60) cc_final: 0.7179 (t60) REVERT: G 381 LEU cc_start: 0.8705 (tp) cc_final: 0.8419 (tp) REVERT: G 383 ASN cc_start: 0.6981 (m110) cc_final: 0.6535 (m110) REVERT: G 394 ARG cc_start: 0.8100 (mtm-85) cc_final: 0.7675 (mtm-85) REVERT: G 406 ARG cc_start: 0.8383 (mpp-170) cc_final: 0.7915 (mpp-170) REVERT: G 409 GLU cc_start: 0.8363 (mt-10) cc_final: 0.8014 (mt-10) REVERT: G 427 GLU cc_start: 0.8169 (tp30) cc_final: 0.7529 (tp30) REVERT: G 461 GLU cc_start: 0.7506 (mt-10) cc_final: 0.7120 (mt-10) REVERT: G 467 GLN cc_start: 0.8264 (mt0) cc_final: 0.7803 (mt0) REVERT: G 474 TRP cc_start: 0.8382 (m100) cc_final: 0.7764 (m100) REVERT: G 479 GLU cc_start: 0.7037 (tt0) cc_final: 0.6707 (tt0) REVERT: G 484 TYR cc_start: 0.7827 (m-80) cc_final: 0.7526 (m-10) REVERT: G 495 ARG cc_start: 0.7647 (tmt170) cc_final: 0.7360 (tmt170) REVERT: G 499 ASP cc_start: 0.7620 (p0) cc_final: 0.6423 (p0) REVERT: G 510 ILE cc_start: 0.8421 (mm) cc_final: 0.8062 (mm) REVERT: G 514 ILE cc_start: 0.8312 (mm) cc_final: 0.8028 (mm) REVERT: G 541 VAL cc_start: 0.8967 (t) cc_final: 0.8280 (p) REVERT: G 544 LYS cc_start: 0.8537 (tmmt) cc_final: 0.8284 (tmmt) REVERT: G 554 THR cc_start: 0.7989 (m) cc_final: 0.7704 (t) REVERT: G 607 LYS cc_start: 0.7791 (tptt) cc_final: 0.7490 (tptt) REVERT: G 608 ASN cc_start: 0.8670 (t0) cc_final: 0.8009 (t0) REVERT: H 61 ARG cc_start: 0.8187 (mtm110) cc_final: 0.7845 (mtm110) REVERT: H 69 ILE cc_start: 0.8481 (mm) cc_final: 0.8098 (tp) REVERT: H 79 ARG cc_start: 0.7490 (ptt90) cc_final: 0.7094 (ptm-80) REVERT: H 128 SER cc_start: 0.7759 (t) cc_final: 0.7502 (p) REVERT: H 130 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7749 (mp0) REVERT: H 158 TRP cc_start: 0.8439 (t-100) cc_final: 0.7997 (t-100) REVERT: H 184 LYS cc_start: 0.8792 (mmmt) cc_final: 0.8413 (mmmt) REVERT: H 199 ARG cc_start: 0.7792 (mtp180) cc_final: 0.7440 (mtp180) REVERT: H 223 GLU cc_start: 0.7011 (tm-30) cc_final: 0.6197 (tm-30) REVERT: H 234 GLU cc_start: 0.6946 (tt0) cc_final: 0.6396 (tt0) REVERT: H 285 ARG cc_start: 0.7246 (mtm180) cc_final: 0.7014 (ttm110) REVERT: H 326 ASN cc_start: 0.7830 (m-40) cc_final: 0.7376 (m-40) REVERT: H 328 LYS cc_start: 0.8281 (mttt) cc_final: 0.7958 (mttt) REVERT: H 367 ILE cc_start: 0.8731 (OUTLIER) cc_final: 0.8501 (pt) REVERT: H 383 ASN cc_start: 0.7335 (m-40) cc_final: 0.7084 (m-40) REVERT: H 406 ARG cc_start: 0.8392 (mpp-170) cc_final: 0.8089 (mpp-170) REVERT: H 425 ILE cc_start: 0.7214 (tp) cc_final: 0.6866 (tp) REVERT: H 431 ASP cc_start: 0.8430 (t0) cc_final: 0.8161 (t70) REVERT: H 432 LEU cc_start: 0.8538 (tp) cc_final: 0.8035 (mt) REVERT: H 435 GLN cc_start: 0.7460 (OUTLIER) cc_final: 0.7053 (mp10) REVERT: H 453 ARG cc_start: 0.8262 (ttt180) cc_final: 0.7933 (ttt90) REVERT: H 461 GLU cc_start: 0.7461 (mt-10) cc_final: 0.7108 (mt-10) REVERT: H 467 GLN cc_start: 0.8263 (OUTLIER) cc_final: 0.7985 (pt0) REVERT: H 499 ASP cc_start: 0.7448 (p0) cc_final: 0.6927 (p0) REVERT: H 509 ASP cc_start: 0.7884 (m-30) cc_final: 0.7507 (m-30) REVERT: H 544 LYS cc_start: 0.8536 (tmmt) cc_final: 0.8324 (tmmt) REVERT: H 549 ASN cc_start: 0.7301 (m-40) cc_final: 0.6997 (m-40) REVERT: H 608 ASN cc_start: 0.8874 (t0) cc_final: 0.8573 (t0) outliers start: 114 outliers final: 94 residues processed: 1199 average time/residue: 0.5455 time to fit residues: 992.9757 Evaluate side-chains 1221 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 1117 time to evaluate : 3.678 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 238 ILE 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 298 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 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 198 LEU Chi-restraints excluded: chain B residue 310 ASP 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 400 ARG 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 538 ILE Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain B residue 605 VAL 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 411 THR Chi-restraints excluded: chain C residue 441 TRP 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 467 GLN 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 240 ARG Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 314 SER 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 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 469 ASP Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 240 ARG 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 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 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 114 MET Chi-restraints excluded: chain G residue 298 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 411 THR Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 519 GLN 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 114 MET Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 261 VAL Chi-restraints excluded: chain H residue 310 ASP Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 357 ARG Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 366 SER 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 435 GLN Chi-restraints excluded: chain H residue 441 TRP Chi-restraints excluded: chain H residue 467 GLN Chi-restraints excluded: chain H residue 481 LEU 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 216 optimal weight: 0.9980 chunk 308 optimal weight: 6.9990 chunk 9 optimal weight: 2.9990 chunk 293 optimal weight: 0.5980 chunk 390 optimal weight: 1.9990 chunk 250 optimal weight: 0.5980 chunk 372 optimal weight: 0.5980 chunk 363 optimal weight: 4.9990 chunk 378 optimal weight: 0.5980 chunk 257 optimal weight: 0.0470 chunk 4 optimal weight: 0.6980 overall best weight: 0.4878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 HIS A 170 GLN A 372 GLN ** A 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 170 GLN D 174 GLN E 338 GLN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 383 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 519 GLN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 399 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.141039 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.114418 restraints weight = 59087.320| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.118669 restraints weight = 30521.441| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.121466 restraints weight = 19604.065| |-----------------------------------------------------------------------------| r_work (final): 0.3538 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7274 moved from start: 0.4139 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 33757 Z= 0.137 Angle : 0.656 9.129 45697 Z= 0.337 Chirality : 0.045 0.207 5059 Planarity : 0.004 0.061 5909 Dihedral : 4.899 57.884 4518 Min Nonbonded Distance : 2.316 Molprobity Statistics. All-atom Clashscore : 12.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.14 % Favored : 94.86 % Rotamer: Outliers : 3.05 % Allowed : 20.99 % Favored : 75.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.19 (0.14), residues: 4004 helix: 0.83 (0.14), residues: 1475 sheet: -0.29 (0.18), residues: 947 loop : -0.82 (0.17), residues: 1582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.001 TRP F 122 HIS 0.006 0.001 HIS H 405 PHE 0.030 0.001 PHE E 248 TYR 0.040 0.002 TYR B 508 ARG 0.014 0.001 ARG C 61 Details of bonding type rmsd hydrogen bonds : bond 0.03210 ( 1389) hydrogen bonds : angle 5.66357 ( 3813) covalent geometry : bond 0.00310 (33757) covalent geometry : angle 0.65631 (45697) ********************** 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 1252 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 1143 time to evaluate : 3.603 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: A 61 ARG cc_start: 0.7971 (mtm110) cc_final: 0.7279 (mtm110) REVERT: A 79 ARG cc_start: 0.7383 (ptt90) cc_final: 0.7151 (ptm-80) REVERT: A 101 SER cc_start: 0.7595 (m) cc_final: 0.7374 (t) REVERT: A 113 CYS cc_start: 0.7417 (t) cc_final: 0.7090 (t) REVERT: A 152 GLU cc_start: 0.8051 (mm-30) cc_final: 0.7713 (mm-30) REVERT: A 158 TRP cc_start: 0.8349 (t-100) cc_final: 0.8129 (t-100) REVERT: A 179 MET cc_start: 0.7720 (ptp) cc_final: 0.7316 (ptp) REVERT: A 184 LYS cc_start: 0.8750 (mmmt) cc_final: 0.8122 (mmmt) REVERT: A 199 ARG cc_start: 0.7882 (mtp180) cc_final: 0.7332 (mtp180) REVERT: A 240 ARG cc_start: 0.7595 (OUTLIER) cc_final: 0.7329 (ptt180) REVERT: A 261 VAL cc_start: 0.8295 (OUTLIER) cc_final: 0.7976 (p) REVERT: A 265 ARG cc_start: 0.7239 (mtt90) cc_final: 0.7034 (mtt90) REVERT: A 285 ARG cc_start: 0.7464 (mtp180) cc_final: 0.7127 (ttm110) REVERT: A 316 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6743 (mt-10) REVERT: A 326 ASN cc_start: 0.7898 (m-40) cc_final: 0.7447 (m-40) REVERT: A 351 ASN cc_start: 0.8679 (t0) cc_final: 0.8268 (t0) REVERT: A 363 TRP cc_start: 0.7572 (t60) cc_final: 0.7092 (t60) REVERT: A 366 SER cc_start: 0.8235 (t) cc_final: 0.8016 (t) REVERT: A 383 ASN cc_start: 0.6795 (m110) cc_final: 0.6437 (m110) REVERT: A 394 ARG cc_start: 0.8087 (mtm-85) cc_final: 0.7853 (mtm-85) REVERT: A 406 ARG cc_start: 0.8269 (mpp-170) cc_final: 0.7930 (mtm-85) REVERT: A 413 PHE cc_start: 0.6677 (t80) cc_final: 0.6314 (t80) REVERT: A 427 GLU cc_start: 0.8050 (tp30) cc_final: 0.7552 (tp30) REVERT: A 435 GLN cc_start: 0.7282 (mm-40) cc_final: 0.7017 (mp10) REVERT: A 453 ARG cc_start: 0.8124 (ttt180) cc_final: 0.7673 (ttt-90) REVERT: A 458 GLN cc_start: 0.8219 (mt0) cc_final: 0.7996 (mt0) REVERT: A 467 GLN cc_start: 0.8148 (mt0) cc_final: 0.7694 (mt0) REVERT: A 484 TYR cc_start: 0.7218 (m-10) cc_final: 0.6972 (m-10) REVERT: A 492 GLN cc_start: 0.7600 (mt0) cc_final: 0.7119 (mt0) REVERT: A 502 GLN cc_start: 0.8238 (tp40) cc_final: 0.7733 (tp40) REVERT: A 510 ILE cc_start: 0.8582 (mm) cc_final: 0.8147 (mm) REVERT: A 519 GLN cc_start: 0.7695 (mt0) cc_final: 0.7426 (mt0) REVERT: A 544 LYS cc_start: 0.8486 (tmmt) cc_final: 0.8180 (tmmt) REVERT: A 550 ASN cc_start: 0.8350 (t0) cc_final: 0.8099 (t0) REVERT: A 584 ASP cc_start: 0.6949 (m-30) cc_final: 0.6363 (m-30) REVERT: A 607 LYS cc_start: 0.7803 (tptt) cc_final: 0.7436 (tptt) REVERT: A 608 ASN cc_start: 0.8734 (t0) cc_final: 0.7896 (t0) REVERT: B 61 ARG cc_start: 0.8275 (mtt90) cc_final: 0.7663 (mtm110) REVERT: B 79 ARG cc_start: 0.7145 (ptm-80) cc_final: 0.6881 (ptm-80) REVERT: B 128 SER cc_start: 0.7268 (t) cc_final: 0.6903 (p) REVERT: B 184 LYS cc_start: 0.8749 (mmmt) cc_final: 0.8473 (mmmt) REVERT: B 198 LEU cc_start: 0.7498 (OUTLIER) cc_final: 0.7176 (pp) REVERT: B 199 ARG cc_start: 0.7678 (mtp180) cc_final: 0.6939 (mtp-110) REVERT: B 219 LEU cc_start: 0.7949 (mt) cc_final: 0.7602 (mt) REVERT: B 223 GLU cc_start: 0.7035 (tm-30) cc_final: 0.6693 (tm-30) REVERT: B 255 ARG cc_start: 0.7714 (ttp80) cc_final: 0.7207 (ttp80) REVERT: B 265 ARG cc_start: 0.7275 (mtt180) cc_final: 0.7012 (mtt90) REVERT: B 266 GLU cc_start: 0.7447 (mm-30) cc_final: 0.7082 (mm-30) REVERT: B 290 LEU cc_start: 0.8411 (tp) cc_final: 0.8144 (tt) REVERT: B 305 VAL cc_start: 0.8523 (t) cc_final: 0.8171 (m) REVERT: B 326 ASN cc_start: 0.7786 (m-40) cc_final: 0.7355 (m-40) REVERT: B 338 GLN cc_start: 0.7704 (tm-30) cc_final: 0.7443 (tm-30) REVERT: B 339 GLN cc_start: 0.8109 (mm-40) cc_final: 0.7784 (mm110) REVERT: B 344 GLU cc_start: 0.7475 (tt0) cc_final: 0.7216 (tt0) REVERT: B 375 GLU cc_start: 0.8235 (mt-10) cc_final: 0.7980 (mt-10) REVERT: B 380 GLU cc_start: 0.7869 (tt0) cc_final: 0.7490 (tm-30) REVERT: B 383 ASN cc_start: 0.8019 (t0) cc_final: 0.7615 (t0) REVERT: B 394 ARG cc_start: 0.8315 (mtm180) cc_final: 0.8085 (mtm-85) REVERT: B 400 ARG cc_start: 0.7766 (OUTLIER) cc_final: 0.7419 (ttp80) REVERT: B 406 ARG cc_start: 0.8090 (mpp-170) cc_final: 0.7780 (mtm-85) REVERT: B 432 LEU cc_start: 0.8373 (tp) cc_final: 0.8039 (tp) REVERT: B 435 GLN cc_start: 0.7636 (mp10) cc_final: 0.7265 (mp10) REVERT: B 453 ARG cc_start: 0.8196 (ttt180) cc_final: 0.7789 (ttt90) REVERT: B 455 MET cc_start: 0.8028 (ttm) cc_final: 0.7720 (ttm) REVERT: B 483 LEU cc_start: 0.7308 (tt) cc_final: 0.7107 (tt) REVERT: B 499 ASP cc_start: 0.7307 (p0) cc_final: 0.6785 (p0) REVERT: B 549 ASN cc_start: 0.7459 (m-40) cc_final: 0.7093 (m-40) REVERT: B 608 ASN cc_start: 0.8780 (t0) cc_final: 0.8300 (t0) REVERT: C 61 ARG cc_start: 0.8057 (mtm-85) cc_final: 0.7779 (mtm110) REVERT: C 67 HIS cc_start: 0.8260 (t-90) cc_final: 0.8016 (t70) REVERT: C 101 SER cc_start: 0.7649 (m) cc_final: 0.7099 (t) REVERT: C 152 GLU cc_start: 0.7839 (mm-30) cc_final: 0.6907 (mp0) REVERT: C 158 TRP cc_start: 0.8363 (t-100) cc_final: 0.8047 (t-100) REVERT: C 166 GLU cc_start: 0.8144 (mt-10) cc_final: 0.7398 (mt-10) REVERT: C 170 GLN cc_start: 0.8099 (tm-30) cc_final: 0.7647 (tm-30) REVERT: C 179 MET cc_start: 0.7675 (ptp) cc_final: 0.7313 (ptp) REVERT: C 184 LYS cc_start: 0.8909 (mmmt) cc_final: 0.8331 (mmmt) REVERT: C 188 ASP cc_start: 0.7629 (p0) cc_final: 0.7135 (p0) REVERT: C 199 ARG cc_start: 0.7805 (mtp180) cc_final: 0.7045 (mtp-110) REVERT: C 240 ARG cc_start: 0.7815 (ttp-110) cc_final: 0.7507 (ptm160) REVERT: C 255 ARG cc_start: 0.7978 (ttp80) cc_final: 0.7381 (ttp80) REVERT: C 276 THR cc_start: 0.8406 (m) cc_final: 0.8142 (t) REVERT: C 304 ILE cc_start: 0.7337 (mt) cc_final: 0.7092 (mt) REVERT: C 310 ASP cc_start: 0.6791 (p0) cc_final: 0.6547 (p0) REVERT: C 326 ASN cc_start: 0.7912 (m-40) cc_final: 0.7509 (m-40) REVERT: C 328 LYS cc_start: 0.8127 (mttt) cc_final: 0.7722 (mttt) REVERT: C 329 ARG cc_start: 0.7918 (ptt180) cc_final: 0.5931 (ptm-80) REVERT: C 338 GLN cc_start: 0.7958 (tm-30) cc_final: 0.7264 (tm-30) REVERT: C 351 ASN cc_start: 0.8566 (t0) cc_final: 0.8185 (t0) REVERT: C 363 TRP cc_start: 0.7486 (t60) cc_final: 0.7070 (t60) REVERT: C 367 ILE cc_start: 0.8438 (tt) cc_final: 0.8193 (pt) REVERT: C 374 ARG cc_start: 0.8407 (ttp80) cc_final: 0.8094 (ttt180) REVERT: C 383 ASN cc_start: 0.7036 (m110) cc_final: 0.6705 (m110) REVERT: C 406 ARG cc_start: 0.7984 (mpp-170) cc_final: 0.7736 (mpp-170) REVERT: C 427 GLU cc_start: 0.8277 (tp30) cc_final: 0.7905 (tp30) REVERT: C 431 ASP cc_start: 0.8476 (t0) cc_final: 0.8195 (t0) REVERT: C 453 ARG cc_start: 0.8187 (ttt180) cc_final: 0.7890 (ttt-90) REVERT: C 458 GLN cc_start: 0.8054 (mt0) cc_final: 0.7798 (mt0) REVERT: C 461 GLU cc_start: 0.7559 (mt-10) cc_final: 0.7283 (mt-10) REVERT: C 474 TRP cc_start: 0.8384 (m100) cc_final: 0.7539 (m100) REVERT: C 495 ARG cc_start: 0.7764 (tmt170) cc_final: 0.7322 (tmt-80) REVERT: C 499 ASP cc_start: 0.7510 (OUTLIER) cc_final: 0.6580 (p0) REVERT: C 508 TYR cc_start: 0.7035 (m-10) cc_final: 0.6815 (m-10) REVERT: C 510 ILE cc_start: 0.8514 (mm) cc_final: 0.8105 (mm) REVERT: C 514 ILE cc_start: 0.8074 (mm) cc_final: 0.7810 (mm) REVERT: C 541 VAL cc_start: 0.8919 (t) cc_final: 0.8173 (p) REVERT: C 544 LYS cc_start: 0.8541 (tmmt) cc_final: 0.8316 (tmmt) REVERT: C 554 THR cc_start: 0.8081 (m) cc_final: 0.7667 (t) REVERT: C 584 ASP cc_start: 0.7156 (m-30) cc_final: 0.6323 (m-30) REVERT: C 607 LYS cc_start: 0.7847 (tptt) cc_final: 0.7493 (tptt) REVERT: C 608 ASN cc_start: 0.8740 (t0) cc_final: 0.8068 (t0) REVERT: D 61 ARG cc_start: 0.8455 (mtm110) cc_final: 0.7840 (mtm-85) REVERT: D 79 ARG cc_start: 0.7599 (ptt90) cc_final: 0.6959 (ptt90) REVERT: D 114 MET cc_start: 0.8130 (mtp) cc_final: 0.7695 (mmt) REVERT: D 125 PHE cc_start: 0.7832 (t80) cc_final: 0.7613 (t80) REVERT: D 158 TRP cc_start: 0.8362 (t-100) cc_final: 0.7931 (t-100) REVERT: D 219 LEU cc_start: 0.7877 (mt) cc_final: 0.7562 (mt) REVERT: D 223 GLU cc_start: 0.6909 (tm-30) cc_final: 0.6208 (tm-30) REVERT: D 234 GLU cc_start: 0.6818 (tm-30) cc_final: 0.6449 (tm-30) REVERT: D 290 LEU cc_start: 0.8516 (tp) cc_final: 0.8307 (tt) REVERT: D 305 VAL cc_start: 0.8529 (t) cc_final: 0.8107 (p) REVERT: D 326 ASN cc_start: 0.7760 (m-40) cc_final: 0.7421 (m-40) REVERT: D 338 GLN cc_start: 0.7679 (tp-100) cc_final: 0.7390 (tp40) REVERT: D 339 GLN cc_start: 0.8073 (mm-40) cc_final: 0.7862 (mm-40) REVERT: D 347 ASN cc_start: 0.7687 (m-40) cc_final: 0.7318 (m-40) REVERT: D 380 GLU cc_start: 0.7647 (tt0) cc_final: 0.7212 (tm-30) REVERT: D 383 ASN cc_start: 0.7660 (m110) cc_final: 0.6991 (m110) REVERT: D 400 ARG cc_start: 0.7619 (ptp-170) cc_final: 0.7218 (ttp80) REVERT: D 406 ARG cc_start: 0.8268 (mpp-170) cc_final: 0.7928 (mpp-170) REVERT: D 425 ILE cc_start: 0.7224 (tp) cc_final: 0.6865 (tp) REVERT: D 431 ASP cc_start: 0.8441 (t0) cc_final: 0.7839 (t0) REVERT: D 432 LEU cc_start: 0.8621 (tp) cc_final: 0.8242 (mt) REVERT: D 453 ARG cc_start: 0.8174 (ttt180) cc_final: 0.7902 (ttt90) REVERT: D 467 GLN cc_start: 0.8230 (OUTLIER) cc_final: 0.7984 (pt0) REVERT: D 474 TRP cc_start: 0.8442 (m100) cc_final: 0.7358 (m100) REVERT: D 484 TYR cc_start: 0.8203 (m-80) cc_final: 0.7912 (m-10) REVERT: D 499 ASP cc_start: 0.7405 (p0) cc_final: 0.6960 (p0) REVERT: D 537 TYR cc_start: 0.8418 (t80) cc_final: 0.8193 (t80) REVERT: D 549 ASN cc_start: 0.7234 (m-40) cc_final: 0.6993 (m-40) REVERT: D 608 ASN cc_start: 0.8793 (t0) cc_final: 0.8392 (t0) REVERT: E 61 ARG cc_start: 0.8295 (mtm-85) cc_final: 0.7819 (mtm110) REVERT: E 69 ILE cc_start: 0.8500 (mm) cc_final: 0.8240 (tp) REVERT: E 101 SER cc_start: 0.7688 (m) cc_final: 0.7088 (t) REVERT: E 125 PHE cc_start: 0.7869 (t80) cc_final: 0.7659 (t80) REVERT: E 158 TRP cc_start: 0.8494 (t-100) cc_final: 0.8283 (t-100) REVERT: E 170 GLN cc_start: 0.8002 (tm-30) cc_final: 0.7530 (pp30) REVERT: E 179 MET cc_start: 0.7649 (ptp) cc_final: 0.7247 (ptp) REVERT: E 184 LYS cc_start: 0.8955 (mmmt) cc_final: 0.8694 (mmmt) REVERT: E 199 ARG cc_start: 0.7805 (mtp180) cc_final: 0.7248 (mtp180) REVERT: E 240 ARG cc_start: 0.7646 (OUTLIER) cc_final: 0.7291 (ptt180) REVERT: E 255 ARG cc_start: 0.7885 (ttp80) cc_final: 0.7375 (ttp80) REVERT: E 266 GLU cc_start: 0.7341 (mm-30) cc_final: 0.7065 (tp30) REVERT: E 291 PRO cc_start: 0.8518 (Cg_exo) cc_final: 0.8221 (Cg_endo) REVERT: E 316 GLU cc_start: 0.7281 (mm-30) cc_final: 0.6993 (mm-30) REVERT: E 326 ASN cc_start: 0.7833 (m-40) cc_final: 0.7388 (m-40) REVERT: E 328 LYS cc_start: 0.8001 (mttt) cc_final: 0.7535 (mttt) REVERT: E 351 ASN cc_start: 0.8454 (t0) cc_final: 0.8135 (t0) REVERT: E 363 TRP cc_start: 0.7544 (t60) cc_final: 0.7156 (t60) REVERT: E 394 ARG cc_start: 0.7761 (mtp180) cc_final: 0.7436 (mtm180) REVERT: E 400 ARG cc_start: 0.7521 (ptp-170) cc_final: 0.7185 (ttp80) REVERT: E 406 ARG cc_start: 0.8282 (mpp-170) cc_final: 0.7762 (mtm-85) REVERT: E 409 GLU cc_start: 0.8471 (mt-10) cc_final: 0.8203 (mt-10) REVERT: E 427 GLU cc_start: 0.8206 (tp30) cc_final: 0.7425 (tp30) REVERT: E 432 LEU cc_start: 0.8462 (tp) cc_final: 0.8132 (mt) REVERT: E 453 ARG cc_start: 0.8022 (ttt180) cc_final: 0.7779 (ttt180) REVERT: E 458 GLN cc_start: 0.8325 (mt0) cc_final: 0.7865 (mt0) REVERT: E 467 GLN cc_start: 0.8189 (mt0) cc_final: 0.7986 (pt0) REVERT: E 470 LYS cc_start: 0.8254 (mttt) cc_final: 0.7977 (mttt) REVERT: E 474 TRP cc_start: 0.8348 (m100) cc_final: 0.7606 (m100) REVERT: E 486 MET cc_start: 0.7905 (mtp) cc_final: 0.7683 (mtp) REVERT: E 495 ARG cc_start: 0.7603 (tmt-80) cc_final: 0.7304 (tmt-80) REVERT: E 499 ASP cc_start: 0.7429 (p0) cc_final: 0.6749 (p0) REVERT: E 509 ASP cc_start: 0.7971 (m-30) cc_final: 0.7597 (m-30) REVERT: E 510 ILE cc_start: 0.8439 (mm) cc_final: 0.7922 (mm) REVERT: E 544 LYS cc_start: 0.8469 (tmmt) cc_final: 0.8202 (tmmt) REVERT: E 607 LYS cc_start: 0.7799 (tptt) cc_final: 0.7397 (tptt) REVERT: E 608 ASN cc_start: 0.8674 (t0) cc_final: 0.7914 (t0) REVERT: F 65 ARG cc_start: 0.8499 (ttm110) cc_final: 0.8182 (mtm-85) REVERT: F 79 ARG cc_start: 0.7540 (ptt90) cc_final: 0.6907 (ttp-110) REVERT: F 184 LYS cc_start: 0.8748 (mmmt) cc_final: 0.8524 (mmmt) REVERT: F 188 ASP cc_start: 0.7215 (p0) cc_final: 0.7010 (p0) REVERT: F 199 ARG cc_start: 0.7829 (mtp180) cc_final: 0.7418 (mtp180) REVERT: F 240 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7630 (ttp80) REVERT: F 255 ARG cc_start: 0.7633 (ttp80) cc_final: 0.7131 (ttp80) REVERT: F 265 ARG cc_start: 0.7317 (mtt180) cc_final: 0.7046 (mtt180) REVERT: F 304 ILE cc_start: 0.7333 (mt) cc_final: 0.7029 (mp) REVERT: F 305 VAL cc_start: 0.8470 (t) cc_final: 0.7988 (p) REVERT: F 326 ASN cc_start: 0.7882 (m-40) cc_final: 0.7428 (m-40) REVERT: F 328 LYS cc_start: 0.8290 (mttt) cc_final: 0.7812 (mttt) REVERT: F 338 GLN cc_start: 0.7693 (tp40) cc_final: 0.7117 (tp-100) REVERT: F 347 ASN cc_start: 0.7656 (m-40) cc_final: 0.7339 (m-40) REVERT: F 350 PHE cc_start: 0.8132 (m-80) cc_final: 0.7620 (m-80) REVERT: F 363 TRP cc_start: 0.7402 (t60) cc_final: 0.7032 (t60) REVERT: F 374 ARG cc_start: 0.8055 (ttt180) cc_final: 0.7698 (ttt-90) REVERT: F 406 ARG cc_start: 0.8260 (mpp-170) cc_final: 0.7353 (mpp-170) REVERT: F 409 GLU cc_start: 0.8130 (mp0) cc_final: 0.7422 (mp0) REVERT: F 425 ILE cc_start: 0.7143 (tp) cc_final: 0.6774 (tp) REVERT: F 453 ARG cc_start: 0.8201 (ttt180) cc_final: 0.7770 (ttt90) REVERT: F 467 GLN cc_start: 0.8304 (mt0) cc_final: 0.7468 (mp10) REVERT: F 474 TRP cc_start: 0.8326 (m100) cc_final: 0.7156 (m100) REVERT: F 499 ASP cc_start: 0.7265 (p0) cc_final: 0.6854 (p0) REVERT: F 549 ASN cc_start: 0.7346 (m-40) cc_final: 0.7113 (m-40) REVERT: F 607 LYS cc_start: 0.7820 (tptt) cc_final: 0.7437 (tptt) REVERT: F 608 ASN cc_start: 0.8671 (t0) cc_final: 0.7984 (t0) REVERT: G 61 ARG cc_start: 0.8301 (mtm-85) cc_final: 0.7854 (mtm110) REVERT: G 67 HIS cc_start: 0.8189 (t-90) cc_final: 0.7932 (t70) REVERT: G 101 SER cc_start: 0.7299 (m) cc_final: 0.6883 (t) REVERT: G 119 GLU cc_start: 0.7131 (pm20) cc_final: 0.6173 (pm20) REVERT: G 188 ASP cc_start: 0.7339 (p0) cc_final: 0.6919 (p0) REVERT: G 199 ARG cc_start: 0.7777 (mtp180) cc_final: 0.7110 (mtp-110) REVERT: G 240 ARG cc_start: 0.7865 (ttp-110) cc_final: 0.7530 (ttp80) REVERT: G 252 LEU cc_start: 0.8587 (mp) cc_final: 0.8261 (mt) REVERT: G 266 GLU cc_start: 0.7250 (mp0) cc_final: 0.6831 (tp30) REVERT: G 282 THR cc_start: 0.8314 (p) cc_final: 0.8051 (t) REVERT: G 285 ARG cc_start: 0.7399 (mtp180) cc_final: 0.7035 (ttp-170) REVERT: G 326 ASN cc_start: 0.8008 (m-40) cc_final: 0.7530 (m-40) REVERT: G 328 LYS cc_start: 0.8076 (mttt) cc_final: 0.7656 (mttt) REVERT: G 329 ARG cc_start: 0.7958 (ptt180) cc_final: 0.6411 (ptt90) REVERT: G 351 ASN cc_start: 0.8502 (t0) cc_final: 0.8220 (t0) REVERT: G 363 TRP cc_start: 0.7604 (t60) cc_final: 0.7131 (t60) REVERT: G 381 LEU cc_start: 0.8694 (tp) cc_final: 0.8388 (tp) REVERT: G 383 ASN cc_start: 0.6929 (m110) cc_final: 0.6507 (m110) REVERT: G 394 ARG cc_start: 0.8060 (mtm-85) cc_final: 0.7697 (mtm-85) REVERT: G 406 ARG cc_start: 0.8355 (mpp-170) cc_final: 0.7867 (mpp-170) REVERT: G 409 GLU cc_start: 0.8339 (mt-10) cc_final: 0.7965 (mt-10) REVERT: G 427 GLU cc_start: 0.8129 (tp30) cc_final: 0.7562 (tp30) REVERT: G 461 GLU cc_start: 0.7447 (mt-10) cc_final: 0.7046 (mt-10) REVERT: G 467 GLN cc_start: 0.8226 (mt0) cc_final: 0.7786 (mt0) REVERT: G 474 TRP cc_start: 0.8370 (m100) cc_final: 0.7774 (m100) REVERT: G 479 GLU cc_start: 0.6905 (tt0) cc_final: 0.6654 (tt0) REVERT: G 495 ARG cc_start: 0.7652 (tmt170) cc_final: 0.7395 (tmt170) REVERT: G 499 ASP cc_start: 0.7601 (p0) cc_final: 0.6476 (p0) REVERT: G 510 ILE cc_start: 0.8418 (mm) cc_final: 0.8078 (mm) REVERT: G 514 ILE cc_start: 0.8324 (mm) cc_final: 0.8042 (mm) REVERT: G 541 VAL cc_start: 0.8962 (t) cc_final: 0.8286 (p) REVERT: G 544 LYS cc_start: 0.8535 (tmmt) cc_final: 0.8291 (tmmt) REVERT: G 554 THR cc_start: 0.8005 (m) cc_final: 0.7706 (t) REVERT: G 601 ARG cc_start: 0.7438 (mpt-90) cc_final: 0.7110 (mpt-90) REVERT: G 608 ASN cc_start: 0.8677 (t0) cc_final: 0.8154 (t0) REVERT: H 61 ARG cc_start: 0.8188 (mtm110) cc_final: 0.7670 (mtm110) REVERT: H 69 ILE cc_start: 0.8440 (mm) cc_final: 0.8099 (tp) REVERT: H 72 GLN cc_start: 0.7234 (mp10) cc_final: 0.7005 (mp10) REVERT: H 79 ARG cc_start: 0.7440 (ptt90) cc_final: 0.7169 (ptm-80) REVERT: H 128 SER cc_start: 0.7684 (t) cc_final: 0.7451 (p) REVERT: H 130 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7762 (mp0) REVERT: H 158 TRP cc_start: 0.8465 (t-100) cc_final: 0.8041 (t-100) REVERT: H 184 LYS cc_start: 0.8778 (mmmt) cc_final: 0.8394 (mmmt) REVERT: H 199 ARG cc_start: 0.7786 (mtp180) cc_final: 0.7442 (mtp180) REVERT: H 223 GLU cc_start: 0.7047 (tm-30) cc_final: 0.6235 (tm-30) REVERT: H 234 GLU cc_start: 0.6916 (tt0) cc_final: 0.6392 (tt0) REVERT: H 240 ARG cc_start: 0.7356 (ptp90) cc_final: 0.7098 (ttp80) REVERT: H 285 ARG cc_start: 0.7178 (mtm180) cc_final: 0.6947 (ttm110) REVERT: H 305 VAL cc_start: 0.8507 (t) cc_final: 0.8181 (m) REVERT: H 323 ARG cc_start: 0.8308 (tpp80) cc_final: 0.8049 (tpp80) REVERT: H 326 ASN cc_start: 0.7776 (m-40) cc_final: 0.7348 (m-40) REVERT: H 328 LYS cc_start: 0.8243 (mttt) cc_final: 0.7927 (mttt) REVERT: H 341 ARG cc_start: 0.8133 (mtm-85) cc_final: 0.7896 (mtm-85) REVERT: H 367 ILE cc_start: 0.8699 (OUTLIER) cc_final: 0.8456 (pt) REVERT: H 383 ASN cc_start: 0.7236 (m-40) cc_final: 0.6982 (m-40) REVERT: H 406 ARG cc_start: 0.8393 (mpp-170) cc_final: 0.8093 (mpp-170) REVERT: H 425 ILE cc_start: 0.7207 (tp) cc_final: 0.6855 (tp) REVERT: H 431 ASP cc_start: 0.8408 (t0) cc_final: 0.7592 (t0) REVERT: H 432 LEU cc_start: 0.8536 (tp) cc_final: 0.7958 (mt) REVERT: H 435 GLN cc_start: 0.7459 (OUTLIER) cc_final: 0.7009 (mp10) REVERT: H 453 ARG cc_start: 0.8245 (ttt180) cc_final: 0.7865 (ttt90) REVERT: H 467 GLN cc_start: 0.8225 (OUTLIER) cc_final: 0.7944 (pt0) REVERT: H 484 TYR cc_start: 0.8004 (m-80) cc_final: 0.7661 (m-10) REVERT: H 499 ASP cc_start: 0.7404 (p0) cc_final: 0.6894 (p0) REVERT: H 509 ASP cc_start: 0.7845 (m-30) cc_final: 0.7507 (m-30) REVERT: H 537 TYR cc_start: 0.8601 (t80) cc_final: 0.8270 (t80) REVERT: H 544 LYS cc_start: 0.8541 (tmmt) cc_final: 0.8321 (tmmt) REVERT: H 549 ASN cc_start: 0.7327 (m-40) cc_final: 0.7045 (m-40) REVERT: H 608 ASN cc_start: 0.8835 (t0) cc_final: 0.8562 (t0) outliers start: 109 outliers final: 91 residues processed: 1202 average time/residue: 0.5152 time to fit residues: 937.8156 Evaluate side-chains 1222 residues out of total 3610 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 1120 time to evaluate : 3.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 238 ILE 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 298 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 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 198 LEU Chi-restraints excluded: chain B residue 310 ASP 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 386 GLN Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 400 ARG 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 538 ILE Chi-restraints excluded: chain B residue 602 TYR 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 411 THR Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 499 ASP 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 467 GLN 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 240 ARG Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 314 SER Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS 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 469 ASP Chi-restraints excluded: chain E residue 515 ILE Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 240 ARG 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 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 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 298 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 411 THR Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 519 GLN 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 114 MET Chi-restraints excluded: chain H residue 238 ILE Chi-restraints excluded: chain H residue 261 VAL Chi-restraints excluded: chain H residue 310 ASP Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 357 ARG Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 366 SER 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 435 GLN Chi-restraints excluded: chain H residue 441 TRP Chi-restraints excluded: chain H residue 467 GLN Chi-restraints excluded: chain H residue 481 LEU 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 131 optimal weight: 1.9990 chunk 215 optimal weight: 0.7980 chunk 50 optimal weight: 0.7980 chunk 57 optimal weight: 7.9990 chunk 145 optimal weight: 1.9990 chunk 20 optimal weight: 0.5980 chunk 311 optimal weight: 5.9990 chunk 323 optimal weight: 0.6980 chunk 191 optimal weight: 0.0040 chunk 361 optimal weight: 6.9990 chunk 46 optimal weight: 3.9990 overall best weight: 0.5792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 HIS A 170 GLN A 372 GLN B 372 GLN ** B 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 338 GLN E 399 ASN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 383 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 273 ASN H 399 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3825 r_free = 0.3825 target = 0.140987 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3435 r_free = 0.3435 target = 0.114506 restraints weight = 59077.418| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3497 r_free = 0.3497 target = 0.118670 restraints weight = 30504.676| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.121619 restraints weight = 19603.255| |-----------------------------------------------------------------------------| r_work (final): 0.3539 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7273 moved from start: 0.4179 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 33757 Z= 0.144 Angle : 0.661 8.812 45697 Z= 0.340 Chirality : 0.045 0.197 5059 Planarity : 0.004 0.056 5909 Dihedral : 4.864 57.782 4518 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 12.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.29 % Favored : 94.71 % Rotamer: Outliers : 2.93 % Allowed : 21.49 % Favored : 75.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.85 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.18 (0.14), residues: 4004 helix: 0.82 (0.13), residues: 1475 sheet: -0.29 (0.18), residues: 947 loop : -0.80 (0.17), residues: 1582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.001 TRP F 122 HIS 0.006 0.001 HIS H 405 PHE 0.030 0.001 PHE E 248 TYR 0.034 0.002 TYR D 484 ARG 0.013 0.001 ARG C 240 Details of bonding type rmsd hydrogen bonds : bond 0.03166 ( 1389) hydrogen bonds : angle 5.65364 ( 3813) covalent geometry : bond 0.00323 (33757) covalent geometry : angle 0.66132 (45697) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 16825.70 seconds wall clock time: 288 minutes 24.01 seconds (17304.01 seconds total)