Starting phenix.real_space_refine on Fri Mar 22 10:45:16 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t8b_25743/03_2024/7t8b_25743.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t8b_25743/03_2024/7t8b_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/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t8b_25743/03_2024/7t8b_25743.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t8b_25743/03_2024/7t8b_25743.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t8b_25743/03_2024/7t8b_25743.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7t8b_25743/03_2024/7t8b_25743.pdb" } 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 Residue "A PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 331": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 516": "OD1" <-> "OD2" Residue "B PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 331": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 331": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 331": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 331": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 350": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 331": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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: 17.65, per 1000 atoms: 0.53 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 13.12 Conformation dependent library (CDL) restraints added in 6.3 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: 4.51 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: 13.15 Time building geometry restraints manager: 14.17 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: 100.19 - 106.95: 1084 106.95 - 113.71: 18160 113.71 - 120.47: 12958 120.47 - 127.23: 13088 127.23 - 134.00: 407 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 2.440 nonbonded pdb=" O THR B 423 " pdb=" OG SER B 426 " model vdw 2.211 2.440 nonbonded pdb=" O THR G 423 " pdb=" OG SER G 426 " model vdw 2.213 2.440 nonbonded pdb=" O THR F 423 " pdb=" OG SER F 426 " model vdw 2.219 2.440 nonbonded pdb=" O THR D 423 " pdb=" OG SER D 426 " model vdw 2.226 2.440 ... (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 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: 3.160 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: 0.030 Extract box with map and model: 14.750 Check model and map are aligned: 0.580 Set scattering table: 0.340 Process input model: 89.520 Find NCS groups from input model: 2.760 Set up NCS constraints: 0.130 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.870 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 114.150 ------------------------------------------------------------------------------- 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= 0.105 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 *********************** 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 fitting. rotamer outliers: 50 poor density : 1453 time to evaluate : 4.003 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: 0.5305 time to fit residues: 1179.0632 Evaluate side-chains 1326 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 1288 time to evaluate : 3.910 ------------------------------------------------------------------------------- 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: 0.9980 chunk 309 optimal weight: 0.6980 chunk 171 optimal weight: 0.5980 chunk 105 optimal weight: 1.9990 chunk 208 optimal weight: 6.9990 chunk 165 optimal weight: 2.9990 chunk 319 optimal weight: 3.9990 chunk 123 optimal weight: 1.9990 chunk 194 optimal weight: 1.9990 chunk 238 optimal weight: 0.9980 chunk 370 optimal weight: 2.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 399 ASN A 535 GLN ** B 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 399 ASN ** C 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 75 HIS ** D 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 399 ASN ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 399 ASN E 535 GLN ** E 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN F 338 GLN F 351 ASN F 372 GLN ** F 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 624 ASN ** G 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 399 ASN H 372 GLN ** H 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 535 GLN H 622 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7296 moved from start: 0.2460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 33757 Z= 0.278 Angle : 0.631 7.779 45697 Z= 0.328 Chirality : 0.045 0.191 5059 Planarity : 0.004 0.053 5909 Dihedral : 5.138 59.001 4549 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 15.19 Ramachandran Plot: Outliers : 0.17 % Allowed : 6.04 % Favored : 93.78 % Rotamer: Outliers : 3.38 % Allowed : 12.02 % Favored : 84.60 % 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: -0.40 (0.14), residues: 4004 helix: 0.55 (0.13), residues: 1488 sheet: -0.24 (0.18), residues: 912 loop : -0.94 (0.16), residues: 1604 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 441 HIS 0.008 0.001 HIS A 67 PHE 0.021 0.002 PHE A 520 TYR 0.019 0.002 TYR B 484 ARG 0.012 0.001 ARG C 160 *********************** 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 1425 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 121 poor density : 1304 time to evaluate : 3.939 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: A 61 ARG cc_start: 0.7814 (mtt180) cc_final: 0.7396 (mtt180) REVERT: A 67 HIS cc_start: 0.8107 (OUTLIER) cc_final: 0.7755 (m90) REVERT: A 69 ILE cc_start: 0.8599 (mm) cc_final: 0.8160 (tp) REVERT: A 101 SER cc_start: 0.7598 (m) cc_final: 0.7293 (t) REVERT: A 113 CYS cc_start: 0.7572 (t) cc_final: 0.7086 (t) REVERT: A 125 PHE cc_start: 0.7834 (t80) cc_final: 0.7625 (t80) REVERT: A 152 GLU cc_start: 0.7702 (mm-30) cc_final: 0.6773 (mp0) REVERT: A 179 MET cc_start: 0.7679 (ptp) cc_final: 0.7315 (ptp) REVERT: A 180 PHE cc_start: 0.7727 (m-80) cc_final: 0.7507 (m-80) REVERT: A 184 LYS cc_start: 0.8712 (mmmt) cc_final: 0.8133 (mmmt) REVERT: A 199 ARG cc_start: 0.7904 (mtp180) cc_final: 0.7469 (mtp180) REVERT: A 223 GLU cc_start: 0.6835 (tm-30) cc_final: 0.6047 (tm-30) REVERT: A 234 GLU cc_start: 0.6914 (tt0) cc_final: 0.6534 (tt0) REVERT: A 326 ASN cc_start: 0.7701 (m-40) cc_final: 0.7248 (m-40) REVERT: A 329 ARG cc_start: 0.8005 (ptt180) cc_final: 0.7637 (ptt90) REVERT: A 344 GLU cc_start: 0.7663 (tt0) cc_final: 0.7372 (tt0) REVERT: A 351 ASN cc_start: 0.8707 (t0) cc_final: 0.8507 (t0) REVERT: A 363 TRP cc_start: 0.7602 (t60) cc_final: 0.7101 (t60) REVERT: A 367 ILE cc_start: 0.8777 (tt) cc_final: 0.8473 (pt) REVERT: A 383 ASN cc_start: 0.7331 (m110) cc_final: 0.6934 (m110) REVERT: A 394 ARG cc_start: 0.8457 (mtm-85) cc_final: 0.8242 (mtm-85) REVERT: A 405 HIS cc_start: 0.7029 (t-170) cc_final: 0.6757 (t-170) REVERT: A 406 ARG cc_start: 0.8139 (mpp-170) cc_final: 0.7315 (mtm-85) REVERT: A 409 GLU cc_start: 0.8173 (mt-10) cc_final: 0.7444 (pt0) REVERT: A 449 VAL cc_start: 0.8784 (p) cc_final: 0.8508 (t) REVERT: A 453 ARG cc_start: 0.8173 (ttt180) cc_final: 0.7951 (ttt90) REVERT: A 467 GLN cc_start: 0.7939 (mt0) cc_final: 0.7615 (mt0) REVERT: A 492 GLN cc_start: 0.7694 (mt0) cc_final: 0.7233 (mt0) REVERT: A 508 TYR cc_start: 0.7532 (m-10) cc_final: 0.7316 (m-80) REVERT: A 510 ILE cc_start: 0.8598 (mm) cc_final: 0.8261 (mm) REVERT: A 519 GLN cc_start: 0.7694 (mt0) cc_final: 0.7407 (mt0) REVERT: A 544 LYS cc_start: 0.8644 (tmmt) cc_final: 0.8357 (tmmt) REVERT: A 607 LYS cc_start: 0.8169 (tptt) cc_final: 0.7825 (tptt) REVERT: A 608 ASN cc_start: 0.8706 (t0) cc_final: 0.8045 (t0) REVERT: B 61 ARG cc_start: 0.8252 (mtt90) cc_final: 0.7485 (mtm110) REVERT: B 67 HIS cc_start: 0.7671 (m90) cc_final: 0.7324 (m170) REVERT: B 69 ILE cc_start: 0.8439 (mm) cc_final: 0.8015 (tp) REVERT: B 72 GLN cc_start: 0.6602 (mp10) cc_final: 0.6390 (mp10) REVERT: B 79 ARG cc_start: 0.7312 (ptt90) cc_final: 0.6889 (ptm-80) REVERT: B 128 SER cc_start: 0.7430 (t) cc_final: 0.7106 (p) REVERT: B 152 GLU cc_start: 0.7740 (mm-30) cc_final: 0.6929 (mp0) REVERT: B 158 TRP cc_start: 0.8302 (t-100) cc_final: 0.7958 (t-100) REVERT: B 166 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7283 (mt-10) REVERT: B 184 LYS cc_start: 0.8693 (mmmt) cc_final: 0.8449 (mmmt) REVERT: B 219 LEU cc_start: 0.7705 (mt) cc_final: 0.7462 (mt) REVERT: B 223 GLU cc_start: 0.7147 (tm-30) cc_final: 0.6421 (tm-30) REVERT: B 234 GLU cc_start: 0.6776 (tt0) cc_final: 0.6435 (tt0) REVERT: B 255 ARG cc_start: 0.7499 (ttp80) cc_final: 0.7172 (ttp80) REVERT: B 305 VAL cc_start: 0.8652 (t) cc_final: 0.8355 (m) REVERT: B 310 ASP cc_start: 0.6427 (m-30) cc_final: 0.6165 (m-30) REVERT: B 311 ASP cc_start: 0.6496 (t0) cc_final: 0.5721 (t0) REVERT: B 324 LYS cc_start: 0.8421 (mttt) cc_final: 0.8162 (mttt) REVERT: B 326 ASN cc_start: 0.7650 (m-40) cc_final: 0.7258 (m-40) REVERT: B 329 ARG cc_start: 0.8188 (ptt180) cc_final: 0.6299 (ptt180) REVERT: B 338 GLN cc_start: 0.7585 (tm-30) cc_final: 0.7383 (tm-30) REVERT: B 341 ARG cc_start: 0.7927 (ptp-110) cc_final: 0.7723 (mtm-85) REVERT: B 344 GLU cc_start: 0.7506 (tt0) cc_final: 0.7274 (tm-30) REVERT: B 367 ILE cc_start: 0.8650 (tt) cc_final: 0.8406 (pt) REVERT: B 380 GLU cc_start: 0.7999 (tt0) cc_final: 0.7639 (tt0) REVERT: B 381 LEU cc_start: 0.8976 (tp) cc_final: 0.8683 (tp) REVERT: B 383 ASN cc_start: 0.7813 (m110) cc_final: 0.7227 (m110) REVERT: B 394 ARG cc_start: 0.8338 (mtt180) cc_final: 0.7955 (mtm-85) REVERT: B 406 ARG cc_start: 0.8115 (mpp-170) cc_final: 0.7604 (mpp-170) REVERT: B 427 GLU cc_start: 0.7768 (tp30) cc_final: 0.7020 (tp30) REVERT: B 432 LEU cc_start: 0.8663 (tp) cc_final: 0.8184 (mt) REVERT: B 435 GLN cc_start: 0.7520 (mm-40) cc_final: 0.7170 (mp10) REVERT: B 453 ARG cc_start: 0.8175 (ttt180) cc_final: 0.7750 (ttt-90) REVERT: B 458 GLN cc_start: 0.7858 (mt0) cc_final: 0.7531 (mt0) REVERT: B 474 TRP cc_start: 0.8760 (m100) cc_final: 0.7715 (m100) REVERT: B 509 ASP cc_start: 0.7628 (m-30) cc_final: 0.7210 (m-30) REVERT: B 537 TYR cc_start: 0.8600 (t80) cc_final: 0.8336 (t80) REVERT: B 541 VAL cc_start: 0.8949 (t) cc_final: 0.8604 (t) REVERT: B 544 LYS cc_start: 0.8763 (tmmt) cc_final: 0.8490 (tmmt) REVERT: B 549 ASN cc_start: 0.7059 (m-40) cc_final: 0.6642 (m-40) REVERT: B 608 ASN cc_start: 0.8804 (t0) cc_final: 0.8487 (t0) REVERT: C 67 HIS cc_start: 0.8159 (OUTLIER) cc_final: 0.7953 (t70) REVERT: C 69 ILE cc_start: 0.8703 (mm) cc_final: 0.8017 (tp) REVERT: C 101 SER cc_start: 0.7761 (m) cc_final: 0.7358 (t) REVERT: C 113 CYS cc_start: 0.7309 (t) cc_final: 0.6837 (t) REVERT: C 125 PHE cc_start: 0.7811 (t80) cc_final: 0.7576 (t80) REVERT: C 166 GLU cc_start: 0.8212 (mt-10) cc_final: 0.7440 (mp0) REVERT: C 170 GLN cc_start: 0.7773 (tp40) cc_final: 0.7253 (tp40) REVERT: C 179 MET cc_start: 0.7700 (ptp) cc_final: 0.7292 (ptp) REVERT: C 184 LYS cc_start: 0.8855 (mmmt) cc_final: 0.8555 (mmmt) REVERT: C 273 ASN cc_start: 0.8292 (t0) cc_final: 0.8065 (t0) REVERT: C 282 THR cc_start: 0.8238 (p) cc_final: 0.7998 (p) REVERT: C 290 LEU cc_start: 0.8291 (tp) cc_final: 0.8055 (tt) REVERT: C 310 ASP cc_start: 0.6823 (p0) cc_final: 0.6364 (p0) REVERT: C 319 LYS cc_start: 0.8770 (mttt) cc_final: 0.8520 (mttp) REVERT: C 326 ASN cc_start: 0.7713 (m-40) cc_final: 0.7317 (m-40) REVERT: C 328 LYS cc_start: 0.8227 (mttt) cc_final: 0.7784 (mttt) REVERT: C 329 ARG cc_start: 0.7967 (ptt180) cc_final: 0.6012 (ptm-80) REVERT: C 363 TRP cc_start: 0.7521 (t60) cc_final: 0.7070 (t60) REVERT: C 367 ILE cc_start: 0.8797 (tt) cc_final: 0.8504 (pt) REVERT: C 383 ASN cc_start: 0.7510 (m110) cc_final: 0.7154 (m110) REVERT: C 449 VAL cc_start: 0.8835 (p) cc_final: 0.8579 (t) REVERT: C 453 ARG cc_start: 0.8289 (ttt180) cc_final: 0.8017 (ttp80) REVERT: C 455 MET cc_start: 0.8532 (ttm) cc_final: 0.8328 (ttm) REVERT: C 461 GLU cc_start: 0.7237 (mt-10) cc_final: 0.7015 (mt-10) REVERT: C 474 TRP cc_start: 0.8483 (m100) cc_final: 0.7492 (m100) REVERT: C 484 TYR cc_start: 0.8214 (m-80) cc_final: 0.7872 (m-80) REVERT: C 495 ARG cc_start: 0.7439 (ttt180) cc_final: 0.7148 (tmt170) REVERT: C 496 THR cc_start: 0.8094 (m) cc_final: 0.7776 (p) REVERT: C 510 ILE cc_start: 0.8593 (mm) cc_final: 0.8262 (mm) REVERT: C 541 VAL cc_start: 0.8882 (t) cc_final: 0.8419 (p) REVERT: C 544 LYS cc_start: 0.8646 (tmmt) cc_final: 0.8354 (tmmt) REVERT: C 554 THR cc_start: 0.8067 (m) cc_final: 0.7843 (t) REVERT: C 607 LYS cc_start: 0.8070 (tptt) cc_final: 0.7608 (tptt) REVERT: C 608 ASN cc_start: 0.8688 (t0) cc_final: 0.8005 (t0) REVERT: C 625 SER cc_start: 0.8612 (p) cc_final: 0.8257 (t) REVERT: D 69 ILE cc_start: 0.8650 (mm) cc_final: 0.8164 (tp) REVERT: D 79 ARG cc_start: 0.7611 (ptt90) cc_final: 0.7094 (ptt90) REVERT: D 101 SER cc_start: 0.7452 (m) cc_final: 0.7042 (t) REVERT: D 113 CYS cc_start: 0.7484 (t) cc_final: 0.7115 (t) REVERT: D 125 PHE cc_start: 0.7876 (t80) cc_final: 0.7593 (t80) REVERT: D 170 GLN cc_start: 0.7699 (tp40) cc_final: 0.7171 (tp40) REVERT: D 223 GLU cc_start: 0.6880 (tm-30) cc_final: 0.6244 (tm-30) REVERT: D 234 GLU cc_start: 0.6784 (tt0) cc_final: 0.6439 (tt0) REVERT: D 256 ARG cc_start: 0.7616 (ptp-170) cc_final: 0.6872 (ptp-170) REVERT: D 282 THR cc_start: 0.8441 (p) cc_final: 0.8177 (m) REVERT: D 305 VAL cc_start: 0.8596 (t) cc_final: 0.8209 (m) REVERT: D 311 ASP cc_start: 0.6517 (t0) cc_final: 0.5960 (t0) REVERT: D 326 ASN cc_start: 0.7614 (m-40) cc_final: 0.7224 (m-40) REVERT: D 341 ARG cc_start: 0.7831 (ptp-110) cc_final: 0.7490 (mtm180) REVERT: D 367 ILE cc_start: 0.8738 (tt) cc_final: 0.8470 (pt) REVERT: D 380 GLU cc_start: 0.7779 (tt0) cc_final: 0.7506 (tt0) REVERT: D 383 ASN cc_start: 0.7858 (m110) cc_final: 0.7311 (m110) REVERT: D 400 ARG cc_start: 0.7615 (ptp-170) cc_final: 0.7278 (ttp80) REVERT: D 425 ILE cc_start: 0.7407 (tp) cc_final: 0.7111 (tp) REVERT: D 427 GLU cc_start: 0.8056 (tp30) cc_final: 0.7024 (tp30) REVERT: D 431 ASP cc_start: 0.8126 (t0) cc_final: 0.7757 (t0) REVERT: D 449 VAL cc_start: 0.8759 (p) cc_final: 0.8542 (t) REVERT: D 453 ARG cc_start: 0.8243 (ttt180) cc_final: 0.7836 (ttt90) REVERT: D 458 GLN cc_start: 0.7902 (mt0) cc_final: 0.7193 (mt0) REVERT: D 474 TRP cc_start: 0.8597 (m100) cc_final: 0.7696 (m100) REVERT: D 484 TYR cc_start: 0.8384 (m-80) cc_final: 0.7879 (m-10) REVERT: D 509 ASP cc_start: 0.7639 (m-30) cc_final: 0.7417 (m-30) REVERT: D 537 TYR cc_start: 0.8617 (t80) cc_final: 0.8353 (t80) REVERT: D 541 VAL cc_start: 0.9059 (t) cc_final: 0.8741 (t) REVERT: D 542 PHE cc_start: 0.8649 (m-80) cc_final: 0.8417 (m-80) REVERT: D 544 LYS cc_start: 0.8797 (tmmt) cc_final: 0.8570 (tmmt) REVERT: D 549 ASN cc_start: 0.7108 (m-40) cc_final: 0.6864 (m-40) REVERT: D 608 ASN cc_start: 0.8770 (t0) cc_final: 0.8332 (t0) REVERT: E 61 ARG cc_start: 0.7663 (mtm-85) cc_final: 0.7414 (mtm-85) REVERT: E 67 HIS cc_start: 0.8480 (OUTLIER) cc_final: 0.7858 (t70) REVERT: E 79 ARG cc_start: 0.7365 (ptt90) cc_final: 0.6919 (ttp-110) REVERT: E 101 SER cc_start: 0.7621 (m) cc_final: 0.7277 (t) REVERT: E 113 CYS cc_start: 0.7611 (t) cc_final: 0.7192 (t) REVERT: E 125 PHE cc_start: 0.7870 (t80) cc_final: 0.7624 (t80) REVERT: E 170 GLN cc_start: 0.7763 (tp40) cc_final: 0.7245 (tp40) REVERT: E 179 MET cc_start: 0.7611 (ptp) cc_final: 0.7221 (ptp) REVERT: E 184 LYS cc_start: 0.8896 (mmmt) cc_final: 0.8612 (mmmt) REVERT: E 199 ARG cc_start: 0.7851 (mtp180) cc_final: 0.7311 (mtp180) REVERT: E 240 ARG cc_start: 0.7639 (ptt180) cc_final: 0.7382 (ptt180) REVERT: E 273 ASN cc_start: 0.8315 (t0) cc_final: 0.8107 (t0) REVERT: E 311 ASP cc_start: 0.6536 (t0) cc_final: 0.5334 (t0) REVERT: E 314 SER cc_start: 0.8855 (m) cc_final: 0.8479 (p) REVERT: E 326 ASN cc_start: 0.7769 (m-40) cc_final: 0.7292 (m-40) REVERT: E 328 LYS cc_start: 0.8152 (mttt) cc_final: 0.7719 (mttt) REVERT: E 351 ASN cc_start: 0.8570 (t0) cc_final: 0.8262 (t0) REVERT: E 363 TRP cc_start: 0.7559 (t60) cc_final: 0.7156 (t60) REVERT: E 367 ILE cc_start: 0.8726 (tt) cc_final: 0.8474 (pt) REVERT: E 383 ASN cc_start: 0.7431 (m110) cc_final: 0.7094 (m110) REVERT: E 400 ARG cc_start: 0.7543 (ptp-170) cc_final: 0.7177 (ttp80) REVERT: E 406 ARG cc_start: 0.8204 (mpp-170) cc_final: 0.7926 (mpp-170) REVERT: E 432 LEU cc_start: 0.8608 (tp) cc_final: 0.8219 (mt) REVERT: E 435 GLN cc_start: 0.7366 (mm-40) cc_final: 0.7104 (mp10) REVERT: E 449 VAL cc_start: 0.8630 (p) cc_final: 0.8423 (t) REVERT: E 453 ARG cc_start: 0.7994 (ttt180) cc_final: 0.7754 (ttt90) REVERT: E 454 VAL cc_start: 0.8326 (t) cc_final: 0.8101 (p) REVERT: E 455 MET cc_start: 0.8364 (ttm) cc_final: 0.8116 (ttm) REVERT: E 467 GLN cc_start: 0.8112 (mt0) cc_final: 0.7836 (mt0) REVERT: E 470 LYS cc_start: 0.8278 (mttt) cc_final: 0.7941 (mttt) REVERT: E 486 MET cc_start: 0.8020 (mtp) cc_final: 0.7723 (mtp) REVERT: E 496 THR cc_start: 0.7944 (m) cc_final: 0.7667 (p) REVERT: E 508 TYR cc_start: 0.7652 (m-10) cc_final: 0.7304 (m-80) REVERT: E 510 ILE cc_start: 0.8450 (mm) cc_final: 0.8018 (mm) REVERT: E 544 LYS cc_start: 0.8601 (tmmt) cc_final: 0.8326 (tmmt) REVERT: E 607 LYS cc_start: 0.7923 (tptt) cc_final: 0.7552 (tptt) REVERT: E 608 ASN cc_start: 0.8738 (t0) cc_final: 0.7984 (t0) REVERT: F 65 ARG cc_start: 0.8384 (ttm110) cc_final: 0.8109 (ptp-110) REVERT: F 69 ILE cc_start: 0.8486 (mm) cc_final: 0.8176 (tp) REVERT: F 72 GLN cc_start: 0.7114 (mp10) cc_final: 0.6793 (mp10) REVERT: F 106 LYS cc_start: 0.8413 (tttt) cc_final: 0.8114 (tttt) REVERT: F 199 ARG cc_start: 0.7808 (mtp180) cc_final: 0.7450 (mtp180) REVERT: F 240 ARG cc_start: 0.7780 (ptt180) cc_final: 0.7332 (ptp90) REVERT: F 282 THR cc_start: 0.8404 (p) cc_final: 0.8192 (m) REVERT: F 311 ASP cc_start: 0.6565 (t0) cc_final: 0.5429 (t0) REVERT: F 326 ASN cc_start: 0.7749 (m-40) cc_final: 0.7271 (m-40) REVERT: F 328 LYS cc_start: 0.8356 (mttt) cc_final: 0.7934 (mttt) REVERT: F 338 GLN cc_start: 0.7822 (tp-100) cc_final: 0.7313 (tp40) REVERT: F 350 PHE cc_start: 0.8091 (m-80) cc_final: 0.7560 (m-80) REVERT: F 367 ILE cc_start: 0.8830 (tt) cc_final: 0.8534 (pt) REVERT: F 374 ARG cc_start: 0.8017 (ttt180) cc_final: 0.7751 (ttt-90) REVERT: F 383 ASN cc_start: 0.7740 (m110) cc_final: 0.7241 (m110) REVERT: F 394 ARG cc_start: 0.8042 (mtt180) cc_final: 0.7634 (mtm-85) REVERT: F 409 GLU cc_start: 0.8000 (pt0) cc_final: 0.7236 (mt-10) REVERT: F 425 ILE cc_start: 0.7243 (tp) cc_final: 0.6878 (tp) REVERT: F 427 GLU cc_start: 0.8132 (tp30) cc_final: 0.7756 (tp30) REVERT: F 449 VAL cc_start: 0.8757 (p) cc_final: 0.8550 (t) REVERT: F 453 ARG cc_start: 0.8255 (ttt180) cc_final: 0.7774 (ttt90) REVERT: F 479 GLU cc_start: 0.6964 (tt0) cc_final: 0.6033 (tt0) REVERT: F 481 LEU cc_start: 0.8192 (mp) cc_final: 0.7964 (mm) REVERT: F 541 VAL cc_start: 0.8937 (t) cc_final: 0.8702 (t) REVERT: F 544 LYS cc_start: 0.8683 (tmmt) cc_final: 0.8433 (tmmt) REVERT: F 607 LYS cc_start: 0.8037 (tptt) cc_final: 0.7553 (tptt) REVERT: F 608 ASN cc_start: 0.8689 (t0) cc_final: 0.8043 (t0) REVERT: G 61 ARG cc_start: 0.7898 (mtm-85) cc_final: 0.7617 (mtm110) REVERT: G 67 HIS cc_start: 0.8352 (OUTLIER) cc_final: 0.7952 (t70) REVERT: G 101 SER cc_start: 0.7506 (m) cc_final: 0.7172 (t) REVERT: G 113 CYS cc_start: 0.7525 (t) cc_final: 0.7044 (t) REVERT: G 125 PHE cc_start: 0.7776 (t80) cc_final: 0.7537 (t80) REVERT: G 179 MET cc_start: 0.7607 (ptp) cc_final: 0.7269 (ptp) REVERT: G 240 ARG cc_start: 0.7670 (ptt180) cc_final: 0.7257 (ptm160) REVERT: G 285 ARG cc_start: 0.7346 (mtp180) cc_final: 0.7137 (ttp-170) REVERT: G 311 ASP cc_start: 0.6469 (t0) cc_final: 0.6003 (t0) REVERT: G 326 ASN cc_start: 0.7830 (m-40) cc_final: 0.7326 (m-40) REVERT: G 328 LYS cc_start: 0.8202 (mttt) cc_final: 0.7961 (mttt) REVERT: G 329 ARG cc_start: 0.7927 (ptt180) cc_final: 0.6684 (ptt90) REVERT: G 347 ASN cc_start: 0.7849 (m-40) cc_final: 0.7640 (m-40) REVERT: G 351 ASN cc_start: 0.8603 (t0) cc_final: 0.8382 (t0) REVERT: G 363 TRP cc_start: 0.7611 (t60) cc_final: 0.7079 (t60) REVERT: G 381 LEU cc_start: 0.8987 (tp) cc_final: 0.8368 (tp) REVERT: G 383 ASN cc_start: 0.7444 (m110) cc_final: 0.6903 (m110) REVERT: G 405 HIS cc_start: 0.6860 (t-170) cc_final: 0.6643 (t-170) REVERT: G 406 ARG cc_start: 0.8281 (mpp-170) cc_final: 0.7928 (mtm-85) REVERT: G 427 GLU cc_start: 0.7997 (tp30) cc_final: 0.7690 (tp30) REVERT: G 435 GLN cc_start: 0.7479 (mm-40) cc_final: 0.7173 (mp10) REVERT: G 438 ASN cc_start: 0.8805 (OUTLIER) cc_final: 0.8526 (m-40) REVERT: G 441 TRP cc_start: 0.7173 (OUTLIER) cc_final: 0.6657 (t-100) REVERT: G 447 SER cc_start: 0.8259 (t) cc_final: 0.8053 (t) REVERT: G 449 VAL cc_start: 0.8777 (p) cc_final: 0.8506 (t) REVERT: G 453 ARG cc_start: 0.8071 (ttt180) cc_final: 0.7734 (ttt90) REVERT: G 455 MET cc_start: 0.8535 (ttm) cc_final: 0.8288 (ttm) REVERT: G 461 GLU cc_start: 0.7289 (mt-10) cc_final: 0.6982 (mt-10) REVERT: G 502 GLN cc_start: 0.8150 (tp40) cc_final: 0.7715 (tp-100) REVERT: G 510 ILE cc_start: 0.8471 (mm) cc_final: 0.8127 (mm) REVERT: G 541 VAL cc_start: 0.8993 (t) cc_final: 0.8634 (p) REVERT: G 544 LYS cc_start: 0.8722 (tmmt) cc_final: 0.8406 (tmmt) REVERT: G 554 THR cc_start: 0.8108 (m) cc_final: 0.7704 (t) REVERT: G 584 ASP cc_start: 0.7271 (m-30) cc_final: 0.6056 (m-30) REVERT: G 607 LYS cc_start: 0.7977 (tptt) cc_final: 0.7711 (tptt) REVERT: G 608 ASN cc_start: 0.8605 (t0) cc_final: 0.8047 (t0) REVERT: H 67 HIS cc_start: 0.8076 (m90) cc_final: 0.7793 (m170) REVERT: H 69 ILE cc_start: 0.8552 (mm) cc_final: 0.8132 (tp) REVERT: H 125 PHE cc_start: 0.7927 (t80) cc_final: 0.7709 (t80) REVERT: H 184 LYS cc_start: 0.8694 (mmmt) cc_final: 0.8388 (mmmt) REVERT: H 198 LEU cc_start: 0.7863 (OUTLIER) cc_final: 0.7636 (pp) REVERT: H 199 ARG cc_start: 0.7804 (mtp180) cc_final: 0.7565 (mtp180) REVERT: H 223 GLU cc_start: 0.6997 (tm-30) cc_final: 0.6220 (tm-30) REVERT: H 234 GLU cc_start: 0.6976 (tt0) cc_final: 0.6495 (tt0) REVERT: H 240 ARG cc_start: 0.7793 (OUTLIER) cc_final: 0.7416 (ptp90) REVERT: H 247 LEU cc_start: 0.8151 (mt) cc_final: 0.7935 (mt) REVERT: H 305 VAL cc_start: 0.8550 (t) cc_final: 0.8164 (m) REVERT: H 311 ASP cc_start: 0.6537 (t0) cc_final: 0.5767 (t0) REVERT: H 314 SER cc_start: 0.8741 (m) cc_final: 0.8501 (p) REVERT: H 326 ASN cc_start: 0.7641 (m-40) cc_final: 0.7214 (m-40) REVERT: H 328 LYS cc_start: 0.8295 (mttt) cc_final: 0.7891 (mttt) REVERT: H 367 ILE cc_start: 0.8680 (tt) cc_final: 0.8399 (pt) REVERT: H 380 GLU cc_start: 0.7959 (tt0) cc_final: 0.7646 (tt0) REVERT: H 383 ASN cc_start: 0.7771 (m110) cc_final: 0.7436 (m110) REVERT: H 394 ARG cc_start: 0.8581 (ttm170) cc_final: 0.8150 (mtm-85) REVERT: H 405 HIS cc_start: 0.7061 (t-170) cc_final: 0.6802 (t-170) REVERT: H 406 ARG cc_start: 0.8175 (mpp-170) cc_final: 0.7757 (mtm-85) REVERT: H 412 VAL cc_start: 0.8569 (t) cc_final: 0.8288 (m) REVERT: H 413 PHE cc_start: 0.6814 (t80) cc_final: 0.6508 (t80) REVERT: H 425 ILE cc_start: 0.7488 (tp) cc_final: 0.7162 (tp) REVERT: H 427 GLU cc_start: 0.7780 (tp30) cc_final: 0.7072 (tp30) REVERT: H 432 LEU cc_start: 0.8669 (tp) cc_final: 0.8436 (mt) REVERT: H 449 VAL cc_start: 0.8851 (p) cc_final: 0.8627 (t) REVERT: H 453 ARG cc_start: 0.8248 (ttt180) cc_final: 0.7950 (ttt90) REVERT: H 458 GLN cc_start: 0.7905 (mt0) cc_final: 0.7680 (mt0) REVERT: H 464 LEU cc_start: 0.8117 (mt) cc_final: 0.7745 (mp) REVERT: H 467 GLN cc_start: 0.8183 (mt0) cc_final: 0.7479 (mp10) REVERT: H 474 TRP cc_start: 0.8560 (m100) cc_final: 0.7507 (m100) REVERT: H 544 LYS cc_start: 0.8736 (tmmt) cc_final: 0.8515 (tmmt) REVERT: H 554 THR cc_start: 0.8038 (m) cc_final: 0.7831 (t) REVERT: H 608 ASN cc_start: 0.8847 (t0) cc_final: 0.8505 (t0) outliers start: 121 outliers final: 88 residues processed: 1381 average time/residue: 0.5070 time to fit residues: 1061.1924 Evaluate side-chains 1325 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 1229 time to evaluate : 3.836 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 HIS Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 438 ASN Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 521 MET Chi-restraints excluded: chain B residue 268 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 602 TYR 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 117 LEU Chi-restraints excluded: chain C residue 222 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 438 ASN 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 240 ARG Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 280 THR 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 D residue 605 VAL Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 67 HIS 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 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 438 ASN 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 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 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 438 ASN Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 103 PHE Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 198 LEU Chi-restraints excluded: chain H residue 240 ARG Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 441 TRP Chi-restraints excluded: chain H residue 535 GLN Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Chi-restraints excluded: chain H residue 622 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 205 optimal weight: 3.9990 chunk 114 optimal weight: 3.9990 chunk 308 optimal weight: 9.9990 chunk 252 optimal weight: 9.9990 chunk 102 optimal weight: 0.9980 chunk 371 optimal weight: 2.9990 chunk 400 optimal weight: 2.9990 chunk 330 optimal weight: 0.6980 chunk 368 optimal weight: 2.9990 chunk 126 optimal weight: 1.9990 chunk 297 optimal weight: 0.9990 overall best weight: 1.5386 ------------------------------------------------------------------------------- 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 174 GLN A 399 ASN ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 622 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 351 ASN B 372 GLN B 386 GLN ** B 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 467 GLN B 519 GLN B 535 GLN ** B 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 386 GLN C 399 ASN ** C 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 GLN ** D 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 399 ASN D 467 GLN ** E 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 399 ASN E 519 GLN E 535 GLN ** E 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN ** F 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 519 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 67 HIS ** G 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 386 GLN G 399 ASN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 435 GLN H 519 GLN H 535 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7343 moved from start: 0.3092 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.085 33757 Z= 0.363 Angle : 0.646 6.909 45697 Z= 0.341 Chirality : 0.046 0.236 5059 Planarity : 0.005 0.056 5909 Dihedral : 5.577 59.835 4541 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 17.87 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.92 % Favored : 93.91 % Rotamer: Outliers : 4.19 % Allowed : 14.95 % Favored : 80.86 % 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: -0.67 (0.13), residues: 4004 helix: 0.34 (0.13), residues: 1481 sheet: -0.43 (0.18), residues: 912 loop : -1.08 (0.16), residues: 1611 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP G 122 HIS 0.007 0.001 HIS E 364 PHE 0.024 0.002 PHE D 301 TYR 0.023 0.002 TYR D 484 ARG 0.008 0.001 ARG F 255 *********************** 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 1399 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 1249 time to evaluate : 3.778 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: 0.7942 (mtt180) cc_final: 0.7490 (mtm-85) REVERT: A 101 SER cc_start: 0.7735 (m) cc_final: 0.7362 (t) REVERT: A 113 CYS cc_start: 0.7582 (t) cc_final: 0.7068 (t) REVERT: A 152 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7136 (mp0) REVERT: A 170 GLN cc_start: 0.8232 (tm-30) cc_final: 0.7869 (tm-30) REVERT: A 179 MET cc_start: 0.7728 (ptp) cc_final: 0.7363 (ptp) REVERT: A 180 PHE cc_start: 0.7720 (m-80) cc_final: 0.7508 (m-80) REVERT: A 184 LYS cc_start: 0.8729 (mmmt) cc_final: 0.8198 (mmmt) REVERT: A 199 ARG cc_start: 0.7889 (mtp180) cc_final: 0.7275 (mtp180) REVERT: A 326 ASN cc_start: 0.7725 (m-40) cc_final: 0.7245 (m-40) REVERT: A 338 GLN cc_start: 0.7991 (tp-100) cc_final: 0.7715 (tp-100) REVERT: A 344 GLU cc_start: 0.7641 (tt0) cc_final: 0.7416 (tt0) REVERT: A 363 TRP cc_start: 0.7698 (t60) cc_final: 0.7249 (t60) REVERT: A 367 ILE cc_start: 0.8765 (tt) cc_final: 0.8519 (pt) REVERT: A 383 ASN cc_start: 0.7501 (m110) cc_final: 0.7050 (m110) REVERT: A 394 ARG cc_start: 0.8457 (mtm-85) cc_final: 0.8212 (mtm-85) REVERT: A 405 HIS cc_start: 0.7041 (t-170) cc_final: 0.6810 (t-170) REVERT: A 406 ARG cc_start: 0.8198 (mpp-170) cc_final: 0.7640 (mtm-85) REVERT: A 409 GLU cc_start: 0.8161 (mt-10) cc_final: 0.7795 (mt-10) REVERT: A 447 SER cc_start: 0.8331 (t) cc_final: 0.7726 (t) REVERT: A 449 VAL cc_start: 0.8826 (p) cc_final: 0.8554 (t) REVERT: A 453 ARG cc_start: 0.8166 (ttt180) cc_final: 0.7964 (ttp80) REVERT: A 467 GLN cc_start: 0.8004 (mt0) cc_final: 0.7612 (mp10) REVERT: A 484 TYR cc_start: 0.8133 (m-80) cc_final: 0.7673 (m-80) REVERT: A 508 TYR cc_start: 0.7621 (m-10) cc_final: 0.7343 (m-80) REVERT: A 510 ILE cc_start: 0.8599 (mm) cc_final: 0.8182 (mm) REVERT: A 519 GLN cc_start: 0.7711 (mt0) cc_final: 0.7424 (mt0) REVERT: A 544 LYS cc_start: 0.8626 (tmmt) cc_final: 0.8255 (tmmt) REVERT: A 607 LYS cc_start: 0.8126 (tptt) cc_final: 0.7744 (tptt) REVERT: A 608 ASN cc_start: 0.8735 (t0) cc_final: 0.8096 (t0) REVERT: B 69 ILE cc_start: 0.8594 (mm) cc_final: 0.7951 (tp) REVERT: B 72 GLN cc_start: 0.6614 (mp10) cc_final: 0.5591 (mp10) REVERT: B 79 ARG cc_start: 0.7217 (ptt90) cc_final: 0.6654 (ttp-110) REVERT: B 128 SER cc_start: 0.7525 (t) cc_final: 0.7181 (p) REVERT: B 152 GLU cc_start: 0.7791 (mm-30) cc_final: 0.6774 (mp0) REVERT: B 158 TRP cc_start: 0.8278 (t-100) cc_final: 0.7892 (t-100) REVERT: B 166 GLU cc_start: 0.7756 (mt-10) cc_final: 0.7347 (mt-10) REVERT: B 184 LYS cc_start: 0.8713 (mmmt) cc_final: 0.8453 (mmmt) REVERT: B 223 GLU cc_start: 0.7194 (tm-30) cc_final: 0.6498 (tm-30) REVERT: B 234 GLU cc_start: 0.6789 (tt0) cc_final: 0.6415 (tt0) REVERT: B 255 ARG cc_start: 0.7562 (ttp80) cc_final: 0.7160 (ttp80) REVERT: B 290 LEU cc_start: 0.8252 (tp) cc_final: 0.7897 (tt) REVERT: B 305 VAL cc_start: 0.8666 (t) cc_final: 0.8330 (m) REVERT: B 310 ASP cc_start: 0.6601 (m-30) cc_final: 0.6285 (m-30) REVERT: B 311 ASP cc_start: 0.6636 (t0) cc_final: 0.6330 (t0) REVERT: B 324 LYS cc_start: 0.8488 (mttt) cc_final: 0.8222 (mttt) REVERT: B 326 ASN cc_start: 0.7705 (m-40) cc_final: 0.7283 (m-40) REVERT: B 329 ARG cc_start: 0.8179 (ptt180) cc_final: 0.6611 (ptm-80) REVERT: B 338 GLN cc_start: 0.7481 (tm-30) cc_final: 0.7236 (tm-30) REVERT: B 341 ARG cc_start: 0.7967 (ptp-110) cc_final: 0.7730 (mtm-85) REVERT: B 344 GLU cc_start: 0.7538 (tt0) cc_final: 0.7294 (tt0) REVERT: B 367 ILE cc_start: 0.8716 (tt) cc_final: 0.8473 (pt) REVERT: B 380 GLU cc_start: 0.8025 (tt0) cc_final: 0.7774 (tt0) REVERT: B 383 ASN cc_start: 0.8123 (m110) cc_final: 0.7705 (m110) REVERT: B 394 ARG cc_start: 0.8316 (mtt180) cc_final: 0.8059 (mtm-85) REVERT: B 406 ARG cc_start: 0.8082 (mpp-170) cc_final: 0.7595 (mpp-170) REVERT: B 427 GLU cc_start: 0.7773 (tp30) cc_final: 0.7326 (tp30) REVERT: B 432 LEU cc_start: 0.8600 (tp) cc_final: 0.8180 (mt) REVERT: B 435 GLN cc_start: 0.7597 (mm-40) cc_final: 0.7363 (mp10) REVERT: B 453 ARG cc_start: 0.8135 (ttt180) cc_final: 0.7766 (ttt-90) REVERT: B 458 GLN cc_start: 0.7870 (mt0) cc_final: 0.7567 (mt0) REVERT: B 474 TRP cc_start: 0.8720 (m100) cc_final: 0.7699 (m100) REVERT: B 509 ASP cc_start: 0.7651 (m-30) cc_final: 0.7274 (m-30) REVERT: B 537 TYR cc_start: 0.8604 (t80) cc_final: 0.8283 (t80) REVERT: B 541 VAL cc_start: 0.8943 (t) cc_final: 0.8553 (t) REVERT: B 544 LYS cc_start: 0.8758 (tmmt) cc_final: 0.8513 (tmmt) REVERT: B 549 ASN cc_start: 0.7195 (m-40) cc_final: 0.6981 (m-40) REVERT: B 608 ASN cc_start: 0.8826 (t0) cc_final: 0.8445 (t0) REVERT: C 69 ILE cc_start: 0.8682 (mm) cc_final: 0.8263 (tp) REVERT: C 101 SER cc_start: 0.7803 (m) cc_final: 0.7211 (t) REVERT: C 125 PHE cc_start: 0.7761 (t80) cc_final: 0.7529 (t80) REVERT: C 170 GLN cc_start: 0.7813 (tp40) cc_final: 0.7317 (tp40) REVERT: C 179 MET cc_start: 0.7657 (ptp) cc_final: 0.7302 (ptp) REVERT: C 184 LYS cc_start: 0.8881 (mmmt) cc_final: 0.8396 (mmmt) REVERT: C 273 ASN cc_start: 0.8311 (t0) cc_final: 0.8107 (t0) REVERT: C 290 LEU cc_start: 0.8310 (tp) cc_final: 0.8065 (tt) REVERT: C 310 ASP cc_start: 0.6682 (p0) cc_final: 0.6462 (p0) REVERT: C 326 ASN cc_start: 0.7788 (m-40) cc_final: 0.7339 (m-40) REVERT: C 328 LYS cc_start: 0.8281 (mttt) cc_final: 0.7823 (mttt) REVERT: C 363 TRP cc_start: 0.7653 (t60) cc_final: 0.7254 (t60) REVERT: C 367 ILE cc_start: 0.8800 (tt) cc_final: 0.8538 (pt) REVERT: C 383 ASN cc_start: 0.7712 (m110) cc_final: 0.7371 (m110) REVERT: C 406 ARG cc_start: 0.8038 (mpp-170) cc_final: 0.7771 (mtm-85) REVERT: C 441 TRP cc_start: 0.7475 (OUTLIER) cc_final: 0.6653 (t60) REVERT: C 449 VAL cc_start: 0.8845 (p) cc_final: 0.8597 (t) REVERT: C 461 GLU cc_start: 0.7295 (mt-10) cc_final: 0.7080 (mt-10) REVERT: C 465 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7839 (pm20) REVERT: C 474 TRP cc_start: 0.8519 (m100) cc_final: 0.7493 (m100) REVERT: C 495 ARG cc_start: 0.7580 (ttt180) cc_final: 0.7327 (tmt170) REVERT: C 496 THR cc_start: 0.8061 (m) cc_final: 0.7846 (p) REVERT: C 502 GLN cc_start: 0.8248 (tp-100) cc_final: 0.7826 (tp-100) REVERT: C 510 ILE cc_start: 0.8556 (mm) cc_final: 0.8223 (mm) REVERT: C 514 ILE cc_start: 0.7964 (mm) cc_final: 0.7700 (mm) REVERT: C 541 VAL cc_start: 0.8927 (t) cc_final: 0.8382 (p) REVERT: C 544 LYS cc_start: 0.8635 (tmmt) cc_final: 0.8356 (tmmt) REVERT: C 554 THR cc_start: 0.8032 (m) cc_final: 0.7547 (t) REVERT: C 584 ASP cc_start: 0.6999 (m-30) cc_final: 0.6548 (m-30) REVERT: C 607 LYS cc_start: 0.8015 (tptt) cc_final: 0.7519 (tptt) REVERT: C 608 ASN cc_start: 0.8705 (t0) cc_final: 0.8050 (t0) REVERT: C 625 SER cc_start: 0.8592 (p) cc_final: 0.8383 (p) REVERT: D 61 ARG cc_start: 0.8266 (mtm110) cc_final: 0.7797 (mtm110) REVERT: D 69 ILE cc_start: 0.8730 (mm) cc_final: 0.8302 (tp) REVERT: D 79 ARG cc_start: 0.7592 (ptt90) cc_final: 0.7121 (ptt90) REVERT: D 101 SER cc_start: 0.7580 (m) cc_final: 0.7086 (t) REVERT: D 113 CYS cc_start: 0.7583 (t) cc_final: 0.7128 (t) REVERT: D 125 PHE cc_start: 0.7870 (t80) cc_final: 0.7614 (t80) REVERT: D 223 GLU cc_start: 0.6971 (tm-30) cc_final: 0.6297 (tm-30) REVERT: D 234 GLU cc_start: 0.6820 (tt0) cc_final: 0.6441 (tt0) REVERT: D 290 LEU cc_start: 0.8366 (tp) cc_final: 0.8160 (tt) REVERT: D 311 ASP cc_start: 0.6556 (t0) cc_final: 0.6273 (t0) REVERT: D 326 ASN cc_start: 0.7646 (m-40) cc_final: 0.7242 (m-40) REVERT: D 341 ARG cc_start: 0.7857 (ptp-110) cc_final: 0.7589 (mtm-85) REVERT: D 367 ILE cc_start: 0.8787 (OUTLIER) cc_final: 0.8551 (pt) REVERT: D 383 ASN cc_start: 0.8062 (m110) cc_final: 0.7677 (m110) REVERT: D 394 ARG cc_start: 0.8382 (mtm-85) cc_final: 0.8130 (mtm180) REVERT: D 400 ARG cc_start: 0.7617 (ptp-170) cc_final: 0.7284 (ttp80) REVERT: D 406 ARG cc_start: 0.8137 (mpp-170) cc_final: 0.7532 (mpt180) REVERT: D 425 ILE cc_start: 0.7451 (tp) cc_final: 0.7067 (tp) REVERT: D 427 GLU cc_start: 0.8137 (tp30) cc_final: 0.7391 (tp30) REVERT: D 431 ASP cc_start: 0.8214 (t0) cc_final: 0.7852 (t0) REVERT: D 453 ARG cc_start: 0.8288 (ttt180) cc_final: 0.7992 (ttt90) REVERT: D 458 GLN cc_start: 0.7939 (mt0) cc_final: 0.7204 (mt0) REVERT: D 467 GLN cc_start: 0.8328 (mt0) cc_final: 0.8088 (pt0) REVERT: D 519 GLN cc_start: 0.7803 (mt0) cc_final: 0.7536 (mt0) REVERT: D 537 TYR cc_start: 0.8672 (t80) cc_final: 0.8240 (t80) REVERT: D 541 VAL cc_start: 0.9034 (t) cc_final: 0.8689 (t) REVERT: D 544 LYS cc_start: 0.8787 (tmmt) cc_final: 0.8576 (tmmt) REVERT: D 607 LYS cc_start: 0.8039 (tptt) cc_final: 0.7613 (tptt) REVERT: D 608 ASN cc_start: 0.8761 (t0) cc_final: 0.8039 (t0) REVERT: E 67 HIS cc_start: 0.8403 (OUTLIER) cc_final: 0.7944 (t70) REVERT: E 69 ILE cc_start: 0.8750 (mm) cc_final: 0.8449 (tp) REVERT: E 79 ARG cc_start: 0.7375 (ptt90) cc_final: 0.7100 (ptm-80) REVERT: E 101 SER cc_start: 0.7670 (m) cc_final: 0.7335 (t) REVERT: E 113 CYS cc_start: 0.7665 (t) cc_final: 0.7230 (t) REVERT: E 179 MET cc_start: 0.7660 (ptp) cc_final: 0.7274 (ptp) REVERT: E 184 LYS cc_start: 0.8947 (mmmt) cc_final: 0.8659 (mmmt) REVERT: E 199 ARG cc_start: 0.7869 (mtp180) cc_final: 0.7371 (mtp180) REVERT: E 273 ASN cc_start: 0.8319 (t0) cc_final: 0.8117 (t0) REVERT: E 314 SER cc_start: 0.8758 (m) cc_final: 0.8483 (p) REVERT: E 326 ASN cc_start: 0.7768 (m-40) cc_final: 0.7294 (m-40) REVERT: E 328 LYS cc_start: 0.8217 (mttt) cc_final: 0.7756 (mttt) REVERT: E 351 ASN cc_start: 0.8630 (t0) cc_final: 0.8332 (t0) REVERT: E 363 TRP cc_start: 0.7681 (t60) cc_final: 0.7320 (t60) REVERT: E 383 ASN cc_start: 0.7574 (m110) cc_final: 0.7240 (m110) REVERT: E 406 ARG cc_start: 0.8265 (mpp-170) cc_final: 0.7955 (mpp-170) REVERT: E 432 LEU cc_start: 0.8648 (tp) cc_final: 0.8280 (mt) REVERT: E 438 ASN cc_start: 0.8896 (OUTLIER) cc_final: 0.8432 (m110) REVERT: E 449 VAL cc_start: 0.8638 (p) cc_final: 0.8415 (t) REVERT: E 453 ARG cc_start: 0.7952 (ttt180) cc_final: 0.7625 (ttt90) REVERT: E 455 MET cc_start: 0.8354 (ttm) cc_final: 0.8046 (ttm) REVERT: E 467 GLN cc_start: 0.8251 (mt0) cc_final: 0.8010 (mt0) REVERT: E 470 LYS cc_start: 0.8300 (mttt) cc_final: 0.7951 (mttt) REVERT: E 486 MET cc_start: 0.8041 (mtp) cc_final: 0.7746 (mtp) REVERT: E 508 TYR cc_start: 0.7662 (m-10) cc_final: 0.7115 (m-80) REVERT: E 510 ILE cc_start: 0.8472 (mm) cc_final: 0.8127 (mm) REVERT: E 521 MET cc_start: 0.7258 (ttm) cc_final: 0.6954 (ttm) REVERT: E 544 LYS cc_start: 0.8585 (tmmt) cc_final: 0.8320 (tmmt) REVERT: E 584 ASP cc_start: 0.7267 (m-30) cc_final: 0.6928 (m-30) REVERT: E 607 LYS cc_start: 0.7944 (tptt) cc_final: 0.7503 (tptt) REVERT: E 608 ASN cc_start: 0.8695 (t0) cc_final: 0.8071 (t0) REVERT: F 79 ARG cc_start: 0.7488 (ptt90) cc_final: 0.6923 (ttp-110) REVERT: F 199 ARG cc_start: 0.7846 (mtp180) cc_final: 0.7540 (mtp180) REVERT: F 240 ARG cc_start: 0.7887 (ptt180) cc_final: 0.7498 (ptp90) REVERT: F 247 LEU cc_start: 0.8086 (mt) cc_final: 0.7856 (mt) REVERT: F 255 ARG cc_start: 0.7410 (ttp80) cc_final: 0.7062 (ttp80) REVERT: F 265 ARG cc_start: 0.7127 (mtt180) cc_final: 0.6903 (mtt90) REVERT: F 326 ASN cc_start: 0.7708 (m-40) cc_final: 0.7298 (m-40) REVERT: F 328 LYS cc_start: 0.8445 (mttt) cc_final: 0.8004 (mttt) REVERT: F 338 GLN cc_start: 0.7824 (tp-100) cc_final: 0.7310 (tp-100) REVERT: F 344 GLU cc_start: 0.7689 (tt0) cc_final: 0.7352 (tp30) REVERT: F 350 PHE cc_start: 0.8143 (m-80) cc_final: 0.7703 (m-80) REVERT: F 363 TRP cc_start: 0.7517 (t60) cc_final: 0.7182 (t60) REVERT: F 367 ILE cc_start: 0.8855 (tt) cc_final: 0.8578 (pt) REVERT: F 374 ARG cc_start: 0.8102 (ttt180) cc_final: 0.7722 (ttt-90) REVERT: F 376 GLU cc_start: 0.8198 (mt-10) cc_final: 0.7936 (mm-30) REVERT: F 383 ASN cc_start: 0.7988 (m110) cc_final: 0.7510 (m110) REVERT: F 406 ARG cc_start: 0.8098 (mpp-170) cc_final: 0.7866 (mtm-85) REVERT: F 425 ILE cc_start: 0.7312 (tp) cc_final: 0.6937 (tp) REVERT: F 431 ASP cc_start: 0.7850 (t0) cc_final: 0.7412 (t0) REVERT: F 453 ARG cc_start: 0.8306 (ttt180) cc_final: 0.7846 (ttt90) REVERT: F 470 LYS cc_start: 0.8247 (mttt) cc_final: 0.8041 (mtmt) REVERT: F 479 GLU cc_start: 0.7049 (tt0) cc_final: 0.5724 (tm-30) REVERT: F 496 THR cc_start: 0.8038 (m) cc_final: 0.7754 (p) REVERT: F 537 TYR cc_start: 0.8515 (t80) cc_final: 0.8202 (t80) REVERT: F 541 VAL cc_start: 0.8962 (t) cc_final: 0.8734 (t) REVERT: F 544 LYS cc_start: 0.8652 (tmmt) cc_final: 0.8413 (tmmt) REVERT: F 607 LYS cc_start: 0.8108 (tptt) cc_final: 0.7638 (tptt) REVERT: F 608 ASN cc_start: 0.8751 (t0) cc_final: 0.7977 (t0) REVERT: G 61 ARG cc_start: 0.8162 (mtm-85) cc_final: 0.7717 (mtm110) REVERT: G 67 HIS cc_start: 0.8404 (OUTLIER) cc_final: 0.7972 (t70) REVERT: G 101 SER cc_start: 0.7523 (m) cc_final: 0.7031 (t) REVERT: G 119 GLU cc_start: 0.6992 (pm20) cc_final: 0.5989 (pm20) REVERT: G 179 MET cc_start: 0.7690 (ptp) cc_final: 0.7489 (ptp) REVERT: G 240 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.7514 (ttp80) REVERT: G 255 ARG cc_start: 0.7501 (ttp80) cc_final: 0.7058 (ttp80) REVERT: G 285 ARG cc_start: 0.7454 (mtp180) cc_final: 0.7209 (ttp-170) REVERT: G 326 ASN cc_start: 0.7892 (m-40) cc_final: 0.7436 (m-40) REVERT: G 328 LYS cc_start: 0.8238 (mttt) cc_final: 0.7985 (mttt) REVERT: G 329 ARG cc_start: 0.8000 (ptt180) cc_final: 0.6054 (tmm160) REVERT: G 351 ASN cc_start: 0.8686 (t0) cc_final: 0.8413 (t0) REVERT: G 363 TRP cc_start: 0.7744 (t60) cc_final: 0.7244 (t60) REVERT: G 367 ILE cc_start: 0.8769 (tt) cc_final: 0.8542 (pt) REVERT: G 381 LEU cc_start: 0.8969 (tp) cc_final: 0.8584 (tp) REVERT: G 383 ASN cc_start: 0.7742 (m110) cc_final: 0.7159 (m110) REVERT: G 406 ARG cc_start: 0.8312 (mpp-170) cc_final: 0.7897 (mpp-170) REVERT: G 427 GLU cc_start: 0.7999 (tp30) cc_final: 0.7446 (tp30) REVERT: G 438 ASN cc_start: 0.8838 (OUTLIER) cc_final: 0.8554 (m-40) REVERT: G 441 TRP cc_start: 0.7359 (OUTLIER) cc_final: 0.6728 (t60) REVERT: G 446 ILE cc_start: 0.8423 (mm) cc_final: 0.8176 (mm) REVERT: G 447 SER cc_start: 0.8306 (t) cc_final: 0.7928 (t) REVERT: G 453 ARG cc_start: 0.8052 (ttt180) cc_final: 0.7784 (ttt90) REVERT: G 461 GLU cc_start: 0.7320 (mt-10) cc_final: 0.6974 (mt-10) REVERT: G 495 ARG cc_start: 0.7659 (tmt170) cc_final: 0.7440 (tmt170) REVERT: G 502 GLN cc_start: 0.8252 (tp40) cc_final: 0.7793 (tp40) REVERT: G 510 ILE cc_start: 0.8475 (mm) cc_final: 0.8089 (mm) REVERT: G 544 LYS cc_start: 0.8681 (tmmt) cc_final: 0.8377 (tmmt) REVERT: G 584 ASP cc_start: 0.7284 (m-30) cc_final: 0.6113 (m-30) REVERT: G 607 LYS cc_start: 0.7952 (tptt) cc_final: 0.7632 (tptt) REVERT: G 608 ASN cc_start: 0.8707 (t0) cc_final: 0.8157 (t0) REVERT: H 61 ARG cc_start: 0.8047 (mtm110) cc_final: 0.7651 (mtm110) REVERT: H 69 ILE cc_start: 0.8651 (mm) cc_final: 0.8209 (tp) REVERT: H 72 GLN cc_start: 0.6982 (mp10) cc_final: 0.6639 (mp10) REVERT: H 128 SER cc_start: 0.7701 (t) cc_final: 0.7361 (p) REVERT: H 184 LYS cc_start: 0.8723 (mmmt) cc_final: 0.8397 (mmmt) REVERT: H 198 LEU cc_start: 0.7927 (OUTLIER) cc_final: 0.7670 (pp) REVERT: H 199 ARG cc_start: 0.7823 (mtp180) cc_final: 0.7566 (mtp180) REVERT: H 223 GLU cc_start: 0.7051 (tm-30) cc_final: 0.6197 (tm-30) REVERT: H 234 GLU cc_start: 0.6964 (tt0) cc_final: 0.6524 (tt0) REVERT: H 240 ARG cc_start: 0.7818 (OUTLIER) cc_final: 0.7469 (ptp90) REVERT: H 290 LEU cc_start: 0.8288 (tp) cc_final: 0.8058 (tt) REVERT: H 305 VAL cc_start: 0.8548 (t) cc_final: 0.8184 (m) REVERT: H 314 SER cc_start: 0.8724 (m) cc_final: 0.8504 (p) REVERT: H 326 ASN cc_start: 0.7710 (m-40) cc_final: 0.7250 (m-40) REVERT: H 328 LYS cc_start: 0.8331 (mttt) cc_final: 0.7958 (mttt) REVERT: H 341 ARG cc_start: 0.7911 (ptp-110) cc_final: 0.7402 (ptp-110) REVERT: H 367 ILE cc_start: 0.8762 (OUTLIER) cc_final: 0.8501 (pt) REVERT: H 380 GLU cc_start: 0.8032 (tt0) cc_final: 0.7550 (tt0) REVERT: H 383 ASN cc_start: 0.8012 (m110) cc_final: 0.7558 (m110) REVERT: H 394 ARG cc_start: 0.8564 (ttm170) cc_final: 0.8049 (mtm-85) REVERT: H 412 VAL cc_start: 0.8551 (t) cc_final: 0.8277 (m) REVERT: H 413 PHE cc_start: 0.6822 (t80) cc_final: 0.6618 (t80) REVERT: H 425 ILE cc_start: 0.7530 (tp) cc_final: 0.7163 (tp) REVERT: H 427 GLU cc_start: 0.7823 (tp30) cc_final: 0.7268 (tp30) REVERT: H 432 LEU cc_start: 0.8618 (tp) cc_final: 0.8172 (mt) REVERT: H 435 GLN cc_start: 0.7401 (mp-120) cc_final: 0.7032 (mp10) REVERT: H 446 ILE cc_start: 0.8501 (mm) cc_final: 0.7997 (mm) REVERT: H 453 ARG cc_start: 0.8244 (ttt180) cc_final: 0.8007 (ttt90) REVERT: H 458 GLN cc_start: 0.7931 (mt0) cc_final: 0.7726 (mt0) REVERT: H 474 TRP cc_start: 0.8514 (m100) cc_final: 0.7463 (m100) REVERT: H 544 LYS cc_start: 0.8711 (tmmt) cc_final: 0.8473 (tmmt) REVERT: H 608 ASN cc_start: 0.8896 (t0) cc_final: 0.8611 (t0) outliers start: 150 outliers final: 103 residues processed: 1327 average time/residue: 0.5380 time to fit residues: 1097.1977 Evaluate side-chains 1324 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 1209 time to evaluate : 3.780 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 314 SER Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 438 ASN Chi-restraints excluded: chain A residue 470 LYS Chi-restraints excluded: chain A residue 481 LEU Chi-restraints excluded: chain A residue 602 TYR Chi-restraints excluded: chain B residue 268 ASP Chi-restraints excluded: chain B residue 280 THR Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 358 THR 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 519 GLN Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 535 GLN Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain B residue 605 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 234 GLU Chi-restraints excluded: chain C residue 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 438 ASN Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 454 VAL Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain D residue 67 HIS Chi-restraints excluded: chain D residue 114 MET Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 280 THR Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 337 ASP Chi-restraints excluded: chain D residue 358 THR 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 D residue 605 VAL Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 67 HIS 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 264 SER Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 438 ASN Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain F residue 67 HIS Chi-restraints excluded: chain F residue 114 MET Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 280 THR 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 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 162 ILE Chi-restraints excluded: chain G residue 237 THR 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 438 ASN Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain H residue 67 HIS Chi-restraints excluded: chain H residue 103 PHE Chi-restraints excluded: chain H residue 114 MET Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 198 LEU Chi-restraints excluded: chain H residue 240 ARG Chi-restraints excluded: chain H residue 280 THR 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 367 ILE Chi-restraints excluded: chain H residue 381 LEU Chi-restraints excluded: chain H residue 384 VAL Chi-restraints excluded: chain H residue 399 ASN Chi-restraints excluded: chain H residue 411 THR Chi-restraints excluded: chain H residue 501 MET Chi-restraints excluded: chain H residue 519 GLN Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 366 optimal weight: 0.9980 chunk 279 optimal weight: 0.8980 chunk 192 optimal weight: 0.5980 chunk 41 optimal weight: 0.5980 chunk 177 optimal weight: 1.9990 chunk 249 optimal weight: 0.5980 chunk 372 optimal weight: 2.9990 chunk 394 optimal weight: 1.9990 chunk 194 optimal weight: 0.7980 chunk 353 optimal weight: 6.9990 chunk 106 optimal weight: 0.8980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 399 ASN ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 622 ASN A 624 ASN ** B 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 519 GLN B 535 GLN C 67 HIS ** C 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 399 ASN ** C 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 519 GLN ** C 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 549 ASN ** E 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 399 ASN ** E 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 549 ASN ** E 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 519 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 399 ASN ** G 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 519 GLN ** H 338 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 386 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 467 GLN H 535 GLN H 622 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7303 moved from start: 0.3357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 33757 Z= 0.217 Angle : 0.596 8.947 45697 Z= 0.307 Chirality : 0.044 0.220 5059 Planarity : 0.004 0.047 5909 Dihedral : 5.166 58.865 4531 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 16.42 Ramachandran Plot: Outliers : 0.25 % Allowed : 5.52 % Favored : 94.23 % Rotamer: Outliers : 4.08 % Allowed : 17.16 % Favored : 78.76 % 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: -0.55 (0.13), residues: 4004 helix: 0.45 (0.13), residues: 1495 sheet: -0.44 (0.18), residues: 912 loop : -0.98 (0.16), residues: 1597 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP H 441 HIS 0.006 0.001 HIS A 405 PHE 0.028 0.002 PHE D 301 TYR 0.016 0.002 TYR H 537 ARG 0.008 0.001 ARG A 255 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8008 Ramachandran restraints generated. 4004 Oldfield, 0 Emsley, 4004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1341 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 1195 time to evaluate : 3.919 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 65 ARG cc_start: 0.8261 (mtm-85) cc_final: 0.8054 (ptp-110) REVERT: A 67 HIS cc_start: 0.8164 (OUTLIER) cc_final: 0.7747 (t-90) REVERT: A 69 ILE cc_start: 0.8622 (mm) cc_final: 0.8147 (tp) REVERT: A 101 SER cc_start: 0.7667 (m) cc_final: 0.7323 (t) REVERT: A 113 CYS cc_start: 0.7467 (t) cc_final: 0.7019 (t) REVERT: A 152 GLU cc_start: 0.7899 (mm-30) cc_final: 0.7156 (mp0) REVERT: A 171 GLU cc_start: 0.7667 (tm-30) cc_final: 0.7325 (tm-30) REVERT: A 179 MET cc_start: 0.7688 (ptp) cc_final: 0.7337 (ptp) REVERT: A 184 LYS cc_start: 0.8701 (mmmt) cc_final: 0.8140 (mmmt) REVERT: A 199 ARG cc_start: 0.7824 (mtp180) cc_final: 0.7217 (mtp180) REVERT: A 311 ASP cc_start: 0.6481 (t0) cc_final: 0.6217 (t0) REVERT: A 338 GLN cc_start: 0.7974 (tp-100) cc_final: 0.7718 (tp-100) REVERT: A 344 GLU cc_start: 0.7587 (tt0) cc_final: 0.7363 (tt0) REVERT: A 351 ASN cc_start: 0.8606 (t0) cc_final: 0.8347 (t0) REVERT: A 363 TRP cc_start: 0.7588 (t60) cc_final: 0.7154 (t60) REVERT: A 383 ASN cc_start: 0.7294 (m110) cc_final: 0.6938 (m110) REVERT: A 394 ARG cc_start: 0.8393 (mtm-85) cc_final: 0.8074 (mtm-85) REVERT: A 405 HIS cc_start: 0.6995 (t70) cc_final: 0.6789 (t-170) REVERT: A 406 ARG cc_start: 0.8196 (mpp-170) cc_final: 0.7827 (mtm-85) REVERT: A 409 GLU cc_start: 0.8193 (mt-10) cc_final: 0.7984 (mt-10) REVERT: A 410 LEU cc_start: 0.7573 (OUTLIER) cc_final: 0.7338 (tp) REVERT: A 449 VAL cc_start: 0.8812 (p) cc_final: 0.8593 (t) REVERT: A 453 ARG cc_start: 0.8108 (ttt180) cc_final: 0.7829 (ttt-90) REVERT: A 467 GLN cc_start: 0.8003 (mt0) cc_final: 0.7617 (mp10) REVERT: A 508 TYR cc_start: 0.7553 (m-10) cc_final: 0.7227 (m-80) REVERT: A 509 ASP cc_start: 0.7988 (m-30) cc_final: 0.7771 (m-30) REVERT: A 510 ILE cc_start: 0.8590 (mm) cc_final: 0.8225 (mm) REVERT: A 519 GLN cc_start: 0.7631 (mt0) cc_final: 0.7361 (mt0) REVERT: A 544 LYS cc_start: 0.8597 (tmmt) cc_final: 0.8242 (tmmt) REVERT: A 607 LYS cc_start: 0.8120 (tptt) cc_final: 0.7742 (tptt) REVERT: A 608 ASN cc_start: 0.8816 (t0) cc_final: 0.8156 (t0) REVERT: B 61 ARG cc_start: 0.8202 (mtt90) cc_final: 0.7759 (mtm110) REVERT: B 69 ILE cc_start: 0.8420 (mm) cc_final: 0.7898 (tp) REVERT: B 72 GLN cc_start: 0.6572 (mp10) cc_final: 0.4504 (mp10) REVERT: B 79 ARG cc_start: 0.7090 (ptt90) cc_final: 0.6457 (ttp-110) REVERT: B 128 SER cc_start: 0.7488 (t) cc_final: 0.7134 (p) REVERT: B 152 GLU cc_start: 0.7774 (mm-30) cc_final: 0.6770 (mp0) REVERT: B 158 TRP cc_start: 0.8262 (t-100) cc_final: 0.7905 (t-100) REVERT: B 166 GLU cc_start: 0.7618 (mt-10) cc_final: 0.7220 (mt-10) REVERT: B 170 GLN cc_start: 0.8330 (tm-30) cc_final: 0.7253 (tm-30) REVERT: B 171 GLU cc_start: 0.8081 (tm-30) cc_final: 0.7769 (tm-30) REVERT: B 184 LYS cc_start: 0.8699 (mmmt) cc_final: 0.8431 (mmmt) REVERT: B 188 ASP cc_start: 0.8062 (p0) cc_final: 0.7074 (p0) REVERT: B 198 LEU cc_start: 0.7576 (OUTLIER) cc_final: 0.7349 (pp) REVERT: B 199 ARG cc_start: 0.7602 (mtp180) cc_final: 0.6917 (mtp-110) REVERT: B 223 GLU cc_start: 0.7180 (tm-30) cc_final: 0.6458 (tm-30) REVERT: B 234 GLU cc_start: 0.6694 (tt0) cc_final: 0.6398 (tt0) REVERT: B 240 ARG cc_start: 0.7759 (OUTLIER) cc_final: 0.7144 (ttp-110) REVERT: B 255 ARG cc_start: 0.7563 (ttp80) cc_final: 0.7105 (ttp80) REVERT: B 290 LEU cc_start: 0.8221 (tp) cc_final: 0.7823 (tt) REVERT: B 295 LEU cc_start: 0.7862 (mm) cc_final: 0.7651 (mm) REVERT: B 305 VAL cc_start: 0.8655 (t) cc_final: 0.8304 (m) REVERT: B 311 ASP cc_start: 0.6427 (t0) cc_final: 0.6224 (t0) REVERT: B 324 LYS cc_start: 0.8467 (mttt) cc_final: 0.8181 (mttt) REVERT: B 326 ASN cc_start: 0.7610 (m-40) cc_final: 0.7167 (m-40) REVERT: B 328 LYS cc_start: 0.8266 (mttm) cc_final: 0.8055 (mttm) REVERT: B 338 GLN cc_start: 0.7457 (tm-30) cc_final: 0.7146 (tm-30) REVERT: B 344 GLU cc_start: 0.7431 (tt0) cc_final: 0.7186 (tt0) REVERT: B 367 ILE cc_start: 0.8670 (tt) cc_final: 0.8448 (pt) REVERT: B 380 GLU cc_start: 0.7937 (tt0) cc_final: 0.7681 (tt0) REVERT: B 383 ASN cc_start: 0.7970 (m110) cc_final: 0.7517 (m110) REVERT: B 406 ARG cc_start: 0.8117 (mpp-170) cc_final: 0.7683 (mpp-170) REVERT: B 427 GLU cc_start: 0.7584 (tp30) cc_final: 0.6969 (tp30) REVERT: B 432 LEU cc_start: 0.8512 (tp) cc_final: 0.7924 (mt) REVERT: B 441 TRP cc_start: 0.7061 (OUTLIER) cc_final: 0.6829 (t60) REVERT: B 453 ARG cc_start: 0.8125 (ttt180) cc_final: 0.7766 (ttt-90) REVERT: B 458 GLN cc_start: 0.7813 (mt0) cc_final: 0.7577 (mt0) REVERT: B 474 TRP cc_start: 0.8655 (m100) cc_final: 0.7576 (m100) REVERT: B 484 TYR cc_start: 0.8370 (m-80) cc_final: 0.7959 (m-10) REVERT: B 496 THR cc_start: 0.8044 (m) cc_final: 0.7839 (p) REVERT: B 509 ASP cc_start: 0.7529 (m-30) cc_final: 0.7067 (m-30) REVERT: B 537 TYR cc_start: 0.8559 (t80) cc_final: 0.8235 (t80) REVERT: B 541 VAL cc_start: 0.8905 (t) cc_final: 0.8564 (t) REVERT: B 544 LYS cc_start: 0.8723 (tmmt) cc_final: 0.8518 (tmmt) REVERT: B 549 ASN cc_start: 0.7097 (m-40) cc_final: 0.6840 (m-40) REVERT: B 608 ASN cc_start: 0.8788 (t0) cc_final: 0.8373 (t0) REVERT: C 62 GLN cc_start: 0.8518 (pp30) cc_final: 0.8247 (pp30) REVERT: C 67 HIS cc_start: 0.8319 (OUTLIER) cc_final: 0.7869 (t-90) REVERT: C 69 ILE cc_start: 0.8685 (mm) cc_final: 0.8196 (tp) REVERT: C 101 SER cc_start: 0.7732 (m) cc_final: 0.7129 (t) REVERT: C 179 MET cc_start: 0.7633 (ptp) cc_final: 0.7300 (ptp) REVERT: C 184 LYS cc_start: 0.8865 (mmmt) cc_final: 0.8363 (mmmt) REVERT: C 273 ASN cc_start: 0.8142 (t0) cc_final: 0.7898 (t0) REVERT: C 285 ARG cc_start: 0.7397 (mtp180) cc_final: 0.7121 (ttm110) REVERT: C 290 LEU cc_start: 0.8262 (tp) cc_final: 0.8027 (tt) REVERT: C 310 ASP cc_start: 0.6654 (p0) cc_final: 0.6394 (p0) REVERT: C 326 ASN cc_start: 0.7712 (m-40) cc_final: 0.7261 (m-40) REVERT: C 328 LYS cc_start: 0.8202 (mttt) cc_final: 0.7775 (mttt) REVERT: C 329 ARG cc_start: 0.7926 (ptt180) cc_final: 0.5943 (ptm-80) REVERT: C 338 GLN cc_start: 0.7915 (tm-30) cc_final: 0.7696 (tp-100) REVERT: C 363 TRP cc_start: 0.7551 (t60) cc_final: 0.7167 (t60) REVERT: C 367 ILE cc_start: 0.8710 (tt) cc_final: 0.8419 (pt) REVERT: C 374 ARG cc_start: 0.8434 (ttp80) cc_final: 0.8110 (ttt180) REVERT: C 383 ASN cc_start: 0.7476 (m110) cc_final: 0.7164 (m110) REVERT: C 406 ARG cc_start: 0.8092 (mpp-170) cc_final: 0.7784 (mtm-85) REVERT: C 427 GLU cc_start: 0.7802 (tp30) cc_final: 0.7531 (tp30) REVERT: C 449 VAL cc_start: 0.8829 (p) cc_final: 0.8597 (t) REVERT: C 455 MET cc_start: 0.8573 (ttm) cc_final: 0.8293 (ttm) REVERT: C 461 GLU cc_start: 0.7366 (mt-10) cc_final: 0.7133 (mt-10) REVERT: C 465 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7832 (pm20) REVERT: C 474 TRP cc_start: 0.8475 (m100) cc_final: 0.7535 (m100) REVERT: C 484 TYR cc_start: 0.8174 (m-80) cc_final: 0.7796 (m-80) REVERT: C 496 THR cc_start: 0.8040 (m) cc_final: 0.7826 (p) REVERT: C 502 GLN cc_start: 0.8370 (tp-100) cc_final: 0.7937 (tp-100) REVERT: C 510 ILE cc_start: 0.8523 (mm) cc_final: 0.8194 (mm) REVERT: C 541 VAL cc_start: 0.8895 (t) cc_final: 0.8283 (p) REVERT: C 544 LYS cc_start: 0.8661 (tmmt) cc_final: 0.8434 (tmmt) REVERT: C 549 ASN cc_start: 0.7719 (m-40) cc_final: 0.7438 (m-40) REVERT: C 554 THR cc_start: 0.8030 (m) cc_final: 0.7740 (t) REVERT: C 584 ASP cc_start: 0.6912 (m-30) cc_final: 0.6431 (m-30) REVERT: C 607 LYS cc_start: 0.7958 (tptt) cc_final: 0.7500 (tptt) REVERT: C 608 ASN cc_start: 0.8661 (t0) cc_final: 0.8007 (t0) REVERT: C 613 ASP cc_start: 0.7689 (t0) cc_final: 0.7467 (t0) REVERT: C 625 SER cc_start: 0.8562 (p) cc_final: 0.8269 (t) REVERT: D 61 ARG cc_start: 0.8330 (mtm110) cc_final: 0.7922 (mtm110) REVERT: D 79 ARG cc_start: 0.7535 (ptt90) cc_final: 0.7098 (ttp-110) REVERT: D 101 SER cc_start: 0.7485 (m) cc_final: 0.7031 (t) REVERT: D 113 CYS cc_start: 0.7503 (t) cc_final: 0.7054 (t) REVERT: D 125 PHE cc_start: 0.7838 (t80) cc_final: 0.7586 (t80) REVERT: D 223 GLU cc_start: 0.6972 (tm-30) cc_final: 0.6316 (tm-30) REVERT: D 234 GLU cc_start: 0.6698 (tt0) cc_final: 0.6383 (tt0) REVERT: D 256 ARG cc_start: 0.7726 (ptp-170) cc_final: 0.7163 (ptp-170) REVERT: D 290 LEU cc_start: 0.8342 (tp) cc_final: 0.7935 (tt) REVERT: D 326 ASN cc_start: 0.7584 (m-40) cc_final: 0.7161 (m-40) REVERT: D 367 ILE cc_start: 0.8714 (OUTLIER) cc_final: 0.8486 (pt) REVERT: D 383 ASN cc_start: 0.8079 (m110) cc_final: 0.7644 (m110) REVERT: D 394 ARG cc_start: 0.8374 (mtm-85) cc_final: 0.8135 (mtm180) REVERT: D 400 ARG cc_start: 0.7629 (ptp-170) cc_final: 0.7270 (ttp80) REVERT: D 406 ARG cc_start: 0.8142 (mpp-170) cc_final: 0.7445 (mpt180) REVERT: D 425 ILE cc_start: 0.7421 (tp) cc_final: 0.7018 (tp) REVERT: D 427 GLU cc_start: 0.8053 (tp30) cc_final: 0.7820 (tp30) REVERT: D 431 ASP cc_start: 0.8129 (t0) cc_final: 0.7783 (t0) REVERT: D 453 ARG cc_start: 0.8204 (ttt180) cc_final: 0.7978 (ttt180) REVERT: D 467 GLN cc_start: 0.8241 (mt0) cc_final: 0.7929 (pt0) REVERT: D 509 ASP cc_start: 0.7663 (m-30) cc_final: 0.7322 (m-30) REVERT: D 537 TYR cc_start: 0.8617 (t80) cc_final: 0.8190 (t80) REVERT: D 541 VAL cc_start: 0.8946 (t) cc_final: 0.8572 (t) REVERT: D 607 LYS cc_start: 0.7971 (tptt) cc_final: 0.7592 (tptt) REVERT: D 608 ASN cc_start: 0.8775 (t0) cc_final: 0.8006 (t0) REVERT: E 69 ILE cc_start: 0.8724 (mm) cc_final: 0.8388 (tp) REVERT: E 79 ARG cc_start: 0.7248 (ptt90) cc_final: 0.7031 (ptm-80) REVERT: E 101 SER cc_start: 0.7568 (m) cc_final: 0.7236 (t) REVERT: E 113 CYS cc_start: 0.7666 (t) cc_final: 0.7294 (t) REVERT: E 179 MET cc_start: 0.7654 (ptp) cc_final: 0.7268 (ptp) REVERT: E 184 LYS cc_start: 0.8934 (mmmt) cc_final: 0.8639 (mmmt) REVERT: E 199 ARG cc_start: 0.7803 (mtp180) cc_final: 0.7199 (mtp180) REVERT: E 240 ARG cc_start: 0.7670 (OUTLIER) cc_final: 0.7306 (ptt180) REVERT: E 311 ASP cc_start: 0.6208 (t0) cc_final: 0.5731 (t0) REVERT: E 314 SER cc_start: 0.8682 (m) cc_final: 0.8375 (p) REVERT: E 316 GLU cc_start: 0.7215 (mm-30) cc_final: 0.7002 (mm-30) REVERT: E 326 ASN cc_start: 0.7662 (m-40) cc_final: 0.7214 (m-40) REVERT: E 328 LYS cc_start: 0.8130 (mttt) cc_final: 0.7677 (mttt) REVERT: E 351 ASN cc_start: 0.8578 (t0) cc_final: 0.8281 (t0) REVERT: E 363 TRP cc_start: 0.7602 (t60) cc_final: 0.7228 (t60) REVERT: E 381 LEU cc_start: 0.8826 (tp) cc_final: 0.8623 (tp) REVERT: E 383 ASN cc_start: 0.7412 (m110) cc_final: 0.7108 (m110) REVERT: E 406 ARG cc_start: 0.8175 (mpp-170) cc_final: 0.7825 (mpp-170) REVERT: E 409 GLU cc_start: 0.8330 (mt-10) cc_final: 0.8078 (mt-10) REVERT: E 432 LEU cc_start: 0.8600 (tp) cc_final: 0.8228 (mt) REVERT: E 449 VAL cc_start: 0.8618 (p) cc_final: 0.8417 (t) REVERT: E 455 MET cc_start: 0.8330 (ttm) cc_final: 0.8077 (ttm) REVERT: E 467 GLN cc_start: 0.8165 (mt0) cc_final: 0.7921 (pt0) REVERT: E 470 LYS cc_start: 0.8235 (mttt) cc_final: 0.7997 (mttt) REVERT: E 474 TRP cc_start: 0.8399 (m100) cc_final: 0.7662 (m100) REVERT: E 486 MET cc_start: 0.8017 (mtp) cc_final: 0.7739 (mtp) REVERT: E 508 TYR cc_start: 0.7572 (m-10) cc_final: 0.7155 (m-80) REVERT: E 510 ILE cc_start: 0.8465 (mm) cc_final: 0.8025 (mm) REVERT: E 521 MET cc_start: 0.7150 (ttm) cc_final: 0.6897 (ttm) REVERT: E 544 LYS cc_start: 0.8566 (tmmt) cc_final: 0.8315 (tmmt) REVERT: E 584 ASP cc_start: 0.7160 (m-30) cc_final: 0.6765 (m-30) REVERT: E 607 LYS cc_start: 0.7898 (tptt) cc_final: 0.7487 (tptt) REVERT: E 608 ASN cc_start: 0.8711 (t0) cc_final: 0.8036 (t0) REVERT: F 72 GLN cc_start: 0.6965 (mp10) cc_final: 0.3617 (mp10) REVERT: F 79 ARG cc_start: 0.7432 (ptt90) cc_final: 0.6664 (ptt90) REVERT: F 199 ARG cc_start: 0.7807 (mtp180) cc_final: 0.7516 (mtp180) REVERT: F 247 LEU cc_start: 0.8075 (mt) cc_final: 0.7839 (mt) REVERT: F 326 ASN cc_start: 0.7661 (m-40) cc_final: 0.7206 (m-40) REVERT: F 328 LYS cc_start: 0.8391 (mttt) cc_final: 0.7953 (mttt) REVERT: F 338 GLN cc_start: 0.7807 (tp-100) cc_final: 0.7063 (tp-100) REVERT: F 344 GLU cc_start: 0.7604 (tt0) cc_final: 0.7278 (tp30) REVERT: F 350 PHE cc_start: 0.8104 (m-80) cc_final: 0.7476 (m-80) REVERT: F 363 TRP cc_start: 0.7401 (t60) cc_final: 0.7098 (t60) REVERT: F 367 ILE cc_start: 0.8803 (tt) cc_final: 0.8503 (pt) REVERT: F 374 ARG cc_start: 0.8075 (ttt180) cc_final: 0.7688 (ttt-90) REVERT: F 376 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7903 (mm-30) REVERT: F 383 ASN cc_start: 0.7908 (m110) cc_final: 0.7542 (m110) REVERT: F 394 ARG cc_start: 0.8108 (mtm180) cc_final: 0.7874 (mtm180) REVERT: F 406 ARG cc_start: 0.8128 (mpp-170) cc_final: 0.7881 (mpp-170) REVERT: F 425 ILE cc_start: 0.7291 (tp) cc_final: 0.6887 (tp) REVERT: F 453 ARG cc_start: 0.8266 (ttt180) cc_final: 0.7820 (ttt90) REVERT: F 463 ARG cc_start: 0.6762 (ttt180) cc_final: 0.6284 (ttt180) REVERT: F 470 LYS cc_start: 0.8227 (mttt) cc_final: 0.8010 (mtmt) REVERT: F 479 GLU cc_start: 0.6999 (tt0) cc_final: 0.5426 (tm-30) REVERT: F 484 TYR cc_start: 0.8318 (m-80) cc_final: 0.8095 (m-80) REVERT: F 496 THR cc_start: 0.7957 (m) cc_final: 0.7686 (p) REVERT: F 499 ASP cc_start: 0.7220 (p0) cc_final: 0.6920 (p0) REVERT: F 509 ASP cc_start: 0.7544 (m-30) cc_final: 0.7253 (m-30) REVERT: F 537 TYR cc_start: 0.8587 (t80) cc_final: 0.8247 (t80) REVERT: F 541 VAL cc_start: 0.8899 (t) cc_final: 0.8671 (t) REVERT: F 544 LYS cc_start: 0.8619 (tmmt) cc_final: 0.8381 (tmmt) REVERT: F 604 GLN cc_start: 0.7168 (tm-30) cc_final: 0.6923 (tm-30) REVERT: F 607 LYS cc_start: 0.8087 (tptt) cc_final: 0.7605 (tptt) REVERT: F 608 ASN cc_start: 0.8701 (t0) cc_final: 0.8002 (t0) REVERT: G 61 ARG cc_start: 0.8135 (mtm-85) cc_final: 0.7602 (mtm110) REVERT: G 62 GLN cc_start: 0.8639 (pp30) cc_final: 0.8284 (pp30) REVERT: G 65 ARG cc_start: 0.8530 (mpp80) cc_final: 0.8256 (mtm-85) REVERT: G 67 HIS cc_start: 0.8368 (OUTLIER) cc_final: 0.7884 (t70) REVERT: G 79 ARG cc_start: 0.7438 (ptt90) cc_final: 0.6854 (ttp-110) REVERT: G 101 SER cc_start: 0.7367 (m) cc_final: 0.6945 (t) REVERT: G 119 GLU cc_start: 0.6926 (pm20) cc_final: 0.5979 (pm20) REVERT: G 179 MET cc_start: 0.7676 (ptp) cc_final: 0.7467 (ptp) REVERT: G 255 ARG cc_start: 0.7507 (ttp80) cc_final: 0.7296 (ttp80) REVERT: G 285 ARG cc_start: 0.7414 (mtp180) cc_final: 0.7146 (ttp-170) REVERT: G 326 ASN cc_start: 0.7784 (m-40) cc_final: 0.7345 (m-40) REVERT: G 328 LYS cc_start: 0.8156 (mttt) cc_final: 0.7844 (mttt) REVERT: G 329 ARG cc_start: 0.7897 (ptt180) cc_final: 0.6038 (ptm-80) REVERT: G 341 ARG cc_start: 0.7934 (ptp-110) cc_final: 0.7507 (mtm-85) REVERT: G 363 TRP cc_start: 0.7636 (t60) cc_final: 0.7159 (t60) REVERT: G 367 ILE cc_start: 0.8755 (tt) cc_final: 0.8527 (pt) REVERT: G 374 ARG cc_start: 0.8438 (ttp80) cc_final: 0.8147 (ttt180) REVERT: G 381 LEU cc_start: 0.8912 (tp) cc_final: 0.8539 (tp) REVERT: G 383 ASN cc_start: 0.7503 (m110) cc_final: 0.6915 (m110) REVERT: G 394 ARG cc_start: 0.8117 (mtm-85) cc_final: 0.7891 (mtm-85) REVERT: G 406 ARG cc_start: 0.8244 (mpp-170) cc_final: 0.7795 (mpp-170) REVERT: G 409 GLU cc_start: 0.8358 (mt-10) cc_final: 0.8146 (mt-10) REVERT: G 441 TRP cc_start: 0.7201 (OUTLIER) cc_final: 0.6665 (t60) REVERT: G 447 SER cc_start: 0.8226 (t) cc_final: 0.7966 (t) REVERT: G 449 VAL cc_start: 0.8800 (p) cc_final: 0.8582 (t) REVERT: G 453 ARG cc_start: 0.8068 (ttt180) cc_final: 0.7850 (ttt90) REVERT: G 461 GLU cc_start: 0.7277 (mt-10) cc_final: 0.6980 (mt-10) REVERT: G 467 GLN cc_start: 0.8000 (mt0) cc_final: 0.7681 (mt0) REVERT: G 510 ILE cc_start: 0.8457 (mm) cc_final: 0.8126 (mm) REVERT: G 541 VAL cc_start: 0.8972 (t) cc_final: 0.8509 (p) REVERT: G 544 LYS cc_start: 0.8669 (tmmt) cc_final: 0.8376 (tmmt) REVERT: G 584 ASP cc_start: 0.7106 (m-30) cc_final: 0.5876 (m-30) REVERT: G 607 LYS cc_start: 0.7900 (tptt) cc_final: 0.7602 (tptt) REVERT: G 608 ASN cc_start: 0.8699 (t0) cc_final: 0.8139 (t0) REVERT: H 69 ILE cc_start: 0.8581 (mm) cc_final: 0.8193 (tp) REVERT: H 72 GLN cc_start: 0.6919 (mp10) cc_final: 0.6651 (mp10) REVERT: H 128 SER cc_start: 0.7746 (t) cc_final: 0.7382 (p) REVERT: H 184 LYS cc_start: 0.8724 (mmmt) cc_final: 0.8391 (mmmt) REVERT: H 198 LEU cc_start: 0.7952 (OUTLIER) cc_final: 0.7713 (pp) REVERT: H 199 ARG cc_start: 0.7774 (mtp180) cc_final: 0.7543 (mtp180) REVERT: H 223 GLU cc_start: 0.7035 (tm-30) cc_final: 0.6192 (tm-30) REVERT: H 234 GLU cc_start: 0.6952 (tt0) cc_final: 0.6492 (tt0) REVERT: H 240 ARG cc_start: 0.7759 (OUTLIER) cc_final: 0.7396 (ptp90) REVERT: H 265 ARG cc_start: 0.7053 (mtt90) cc_final: 0.6672 (mtt90) REVERT: H 282 THR cc_start: 0.8482 (m) cc_final: 0.8083 (p) REVERT: H 290 LEU cc_start: 0.8300 (tp) cc_final: 0.8054 (tt) REVERT: H 305 VAL cc_start: 0.8533 (t) cc_final: 0.8220 (m) REVERT: H 326 ASN cc_start: 0.7637 (m-40) cc_final: 0.7188 (m-40) REVERT: H 328 LYS cc_start: 0.8264 (mttt) cc_final: 0.7898 (mttt) REVERT: H 341 ARG cc_start: 0.7915 (ptp-110) cc_final: 0.7319 (ptp-110) REVERT: H 367 ILE cc_start: 0.8667 (tt) cc_final: 0.8432 (pt) REVERT: H 380 GLU cc_start: 0.7865 (tt0) cc_final: 0.7646 (tt0) REVERT: H 394 ARG cc_start: 0.8528 (ttm170) cc_final: 0.7997 (mtm180) REVERT: H 405 HIS cc_start: 0.6980 (t-170) cc_final: 0.6703 (t-170) REVERT: H 406 ARG cc_start: 0.8273 (mpp-170) cc_final: 0.7583 (mpt180) REVERT: H 412 VAL cc_start: 0.8501 (t) cc_final: 0.8224 (m) REVERT: H 427 GLU cc_start: 0.7750 (tp30) cc_final: 0.7064 (tp30) REVERT: H 431 ASP cc_start: 0.8024 (t0) cc_final: 0.7369 (t0) REVERT: H 432 LEU cc_start: 0.8519 (tp) cc_final: 0.8125 (mt) REVERT: H 453 ARG cc_start: 0.8220 (ttt180) cc_final: 0.7900 (ttt90) REVERT: H 467 GLN cc_start: 0.8177 (mt0) cc_final: 0.7274 (pm20) REVERT: H 544 LYS cc_start: 0.8694 (tmmt) cc_final: 0.8449 (tmmt) REVERT: H 608 ASN cc_start: 0.8880 (t0) cc_final: 0.8496 (t0) outliers start: 146 outliers final: 105 residues processed: 1272 average time/residue: 0.5131 time to fit residues: 985.4757 Evaluate side-chains 1285 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 1167 time to evaluate : 3.707 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 HIS Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 240 ARG Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 376 GLU Chi-restraints excluded: chain A residue 399 ASN Chi-restraints excluded: chain A residue 410 LEU Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 438 ASN 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 198 LEU Chi-restraints excluded: chain B residue 240 ARG Chi-restraints excluded: chain B residue 268 ASP Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 381 LEU 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 438 ASN 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 67 HIS Chi-restraints excluded: chain C residue 234 GLU Chi-restraints excluded: chain C residue 264 SER Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 410 LEU 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 C residue 454 VAL Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 519 GLN Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 310 ASP Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 337 ASP 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 438 ASN Chi-restraints excluded: chain D residue 464 LEU Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain D residue 605 VAL 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 399 ASN Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 438 ASN Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 466 ASP Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 554 THR 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 366 SER Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 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 295 LEU Chi-restraints excluded: chain G residue 310 ASP Chi-restraints excluded: chain G residue 337 ASP 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 438 ASN Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 470 LYS Chi-restraints excluded: chain G residue 519 GLN 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 198 LEU Chi-restraints excluded: chain H residue 240 ARG 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 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 438 ASN Chi-restraints excluded: chain H residue 501 MET Chi-restraints excluded: chain H residue 535 GLN Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 328 optimal weight: 0.8980 chunk 223 optimal weight: 0.3980 chunk 5 optimal weight: 3.9990 chunk 293 optimal weight: 0.7980 chunk 162 optimal weight: 0.9990 chunk 336 optimal weight: 0.4980 chunk 272 optimal weight: 0.7980 chunk 0 optimal weight: 8.9990 chunk 201 optimal weight: 7.9990 chunk 353 optimal weight: 2.9990 chunk 99 optimal weight: 7.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 399 ASN ** A 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 622 ASN B 174 GLN ** B 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 535 GLN C 67 HIS ** C 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 399 ASN C 492 GLN ** C 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 67 HIS ** D 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 67 HIS 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 492 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 338 GLN G 339 GLN G 399 ASN ** G 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 338 GLN ** H 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 383 ASN ** H 399 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 519 GLN H 535 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7298 moved from start: 0.3532 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 33757 Z= 0.211 Angle : 0.594 8.507 45697 Z= 0.305 Chirality : 0.044 0.225 5059 Planarity : 0.004 0.049 5909 Dihedral : 5.081 57.616 4529 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 16.41 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.74 % Favored : 94.08 % Rotamer: Outliers : 4.16 % Allowed : 18.25 % Favored : 77.59 % 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: -0.48 (0.14), residues: 4004 helix: 0.53 (0.13), residues: 1495 sheet: -0.45 (0.18), residues: 912 loop : -0.93 (0.16), residues: 1597 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP G 122 HIS 0.015 0.001 HIS C 67 PHE 0.034 0.001 PHE D 301 TYR 0.018 0.002 TYR H 537 ARG 0.010 0.000 ARG C 160 *********************** 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 1325 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 149 poor density : 1176 time to evaluate : 3.810 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: A 67 HIS cc_start: 0.8159 (OUTLIER) cc_final: 0.7817 (t-90) REVERT: A 69 ILE cc_start: 0.8619 (mm) cc_final: 0.8196 (tp) REVERT: A 101 SER cc_start: 0.7663 (m) cc_final: 0.7396 (t) REVERT: A 113 CYS cc_start: 0.7284 (t) cc_final: 0.6841 (t) REVERT: A 152 GLU cc_start: 0.7908 (mm-30) cc_final: 0.7100 (mp0) REVERT: A 171 GLU cc_start: 0.7650 (tm-30) cc_final: 0.7322 (tm-30) REVERT: A 179 MET cc_start: 0.7699 (ptp) cc_final: 0.7299 (ptp) REVERT: A 184 LYS cc_start: 0.8695 (mmmt) cc_final: 0.8140 (mmmt) REVERT: A 199 ARG cc_start: 0.7809 (mtp180) cc_final: 0.7220 (mtp180) REVERT: A 261 VAL cc_start: 0.8374 (OUTLIER) cc_final: 0.7985 (p) REVERT: A 285 ARG cc_start: 0.7126 (ttm110) cc_final: 0.6924 (ttp-110) REVERT: A 326 ASN cc_start: 0.7699 (m-40) cc_final: 0.7193 (m-40) REVERT: A 338 GLN cc_start: 0.7922 (tp-100) cc_final: 0.7678 (tp-100) REVERT: A 344 GLU cc_start: 0.7591 (tt0) cc_final: 0.7347 (tt0) REVERT: A 351 ASN cc_start: 0.8615 (t0) cc_final: 0.8327 (t0) REVERT: A 363 TRP cc_start: 0.7590 (t60) cc_final: 0.7147 (t60) REVERT: A 383 ASN cc_start: 0.7252 (m110) cc_final: 0.6849 (m110) REVERT: A 406 ARG cc_start: 0.8221 (mpp-170) cc_final: 0.7887 (mpp-170) REVERT: A 409 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7886 (mt-10) REVERT: A 449 VAL cc_start: 0.8831 (p) cc_final: 0.8598 (t) REVERT: A 451 LEU cc_start: 0.8743 (tp) cc_final: 0.8519 (tt) REVERT: A 453 ARG cc_start: 0.8101 (ttt180) cc_final: 0.7891 (ttt180) REVERT: A 467 GLN cc_start: 0.8031 (mt0) cc_final: 0.7615 (mp10) REVERT: A 484 TYR cc_start: 0.7957 (m-80) cc_final: 0.7679 (m-10) REVERT: A 509 ASP cc_start: 0.7970 (m-30) cc_final: 0.7733 (m-30) REVERT: A 510 ILE cc_start: 0.8624 (mm) cc_final: 0.8209 (mm) REVERT: A 519 GLN cc_start: 0.7646 (mt0) cc_final: 0.7389 (mt0) REVERT: A 544 LYS cc_start: 0.8574 (tmmt) cc_final: 0.8215 (tmmt) REVERT: A 607 LYS cc_start: 0.8113 (tptt) cc_final: 0.7755 (tptt) REVERT: A 608 ASN cc_start: 0.8819 (t0) cc_final: 0.8181 (t0) REVERT: B 61 ARG cc_start: 0.8219 (mtt90) cc_final: 0.7844 (mtm110) REVERT: B 69 ILE cc_start: 0.8393 (mm) cc_final: 0.7834 (tp) REVERT: B 72 GLN cc_start: 0.6564 (mp10) cc_final: 0.4570 (mp10) REVERT: B 79 ARG cc_start: 0.7073 (ptt90) cc_final: 0.6446 (ttp-110) REVERT: B 128 SER cc_start: 0.7494 (t) cc_final: 0.7116 (p) REVERT: B 158 TRP cc_start: 0.8262 (t-100) cc_final: 0.7873 (t-100) REVERT: B 169 ASP cc_start: 0.7982 (p0) cc_final: 0.7772 (p0) REVERT: B 170 GLN cc_start: 0.7797 (tm-30) cc_final: 0.7579 (tm-30) REVERT: B 184 LYS cc_start: 0.8698 (mmmt) cc_final: 0.8462 (mmmt) REVERT: B 188 ASP cc_start: 0.8045 (p0) cc_final: 0.7064 (p0) REVERT: B 198 LEU cc_start: 0.7586 (OUTLIER) cc_final: 0.7358 (pp) REVERT: B 199 ARG cc_start: 0.7598 (mtp180) cc_final: 0.6922 (mtp-110) REVERT: B 223 GLU cc_start: 0.7172 (tm-30) cc_final: 0.6474 (tm-30) REVERT: B 234 GLU cc_start: 0.6643 (tt0) cc_final: 0.6308 (tt0) REVERT: B 240 ARG cc_start: 0.7664 (OUTLIER) cc_final: 0.7304 (ttp-110) REVERT: B 255 ARG cc_start: 0.7581 (ttp80) cc_final: 0.7089 (ttp80) REVERT: B 290 LEU cc_start: 0.8194 (tp) cc_final: 0.7837 (tt) REVERT: B 295 LEU cc_start: 0.7862 (mm) cc_final: 0.7623 (mm) REVERT: B 305 VAL cc_start: 0.8637 (t) cc_final: 0.8284 (m) REVERT: B 324 LYS cc_start: 0.8479 (mttt) cc_final: 0.8188 (mttt) REVERT: B 326 ASN cc_start: 0.7615 (m-40) cc_final: 0.7147 (m-40) REVERT: B 344 GLU cc_start: 0.7379 (tt0) cc_final: 0.7161 (tt0) REVERT: B 383 ASN cc_start: 0.7936 (m110) cc_final: 0.7503 (m110) REVERT: B 406 ARG cc_start: 0.8138 (mpp-170) cc_final: 0.7889 (mpp-170) REVERT: B 427 GLU cc_start: 0.7513 (tp30) cc_final: 0.6824 (tp30) REVERT: B 432 LEU cc_start: 0.8450 (tp) cc_final: 0.7819 (mt) REVERT: B 441 TRP cc_start: 0.7149 (OUTLIER) cc_final: 0.6812 (t60) REVERT: B 453 ARG cc_start: 0.8109 (ttt180) cc_final: 0.7750 (ttt-90) REVERT: B 474 TRP cc_start: 0.8641 (m100) cc_final: 0.7565 (m100) REVERT: B 495 ARG cc_start: 0.7625 (OUTLIER) cc_final: 0.7169 (tmt170) REVERT: B 496 THR cc_start: 0.7988 (m) cc_final: 0.7704 (p) REVERT: B 499 ASP cc_start: 0.7324 (p0) cc_final: 0.6787 (p0) REVERT: B 509 ASP cc_start: 0.7575 (m-30) cc_final: 0.7051 (m-30) REVERT: B 537 TYR cc_start: 0.8609 (t80) cc_final: 0.8232 (t80) REVERT: B 541 VAL cc_start: 0.8891 (t) cc_final: 0.8522 (t) REVERT: B 549 ASN cc_start: 0.7082 (m-40) cc_final: 0.6826 (m-40) REVERT: B 608 ASN cc_start: 0.8784 (t0) cc_final: 0.8391 (t0) REVERT: C 61 ARG cc_start: 0.7923 (mtm-85) cc_final: 0.7473 (mtm-85) REVERT: C 67 HIS cc_start: 0.8231 (OUTLIER) cc_final: 0.7875 (t-90) REVERT: C 69 ILE cc_start: 0.8561 (mm) cc_final: 0.8123 (tp) REVERT: C 101 SER cc_start: 0.7715 (m) cc_final: 0.7136 (t) REVERT: C 179 MET cc_start: 0.7624 (ptp) cc_final: 0.7282 (ptp) REVERT: C 184 LYS cc_start: 0.8853 (mmmt) cc_final: 0.8352 (mmmt) REVERT: C 273 ASN cc_start: 0.8142 (t0) cc_final: 0.7918 (t0) REVERT: C 285 ARG cc_start: 0.7407 (mtp180) cc_final: 0.7141 (ttm110) REVERT: C 290 LEU cc_start: 0.8255 (tp) cc_final: 0.8047 (tt) REVERT: C 310 ASP cc_start: 0.6701 (p0) cc_final: 0.6429 (p0) REVERT: C 326 ASN cc_start: 0.7703 (m-40) cc_final: 0.7266 (m-40) REVERT: C 328 LYS cc_start: 0.8161 (mttt) cc_final: 0.7752 (mttt) REVERT: C 329 ARG cc_start: 0.7912 (ptt180) cc_final: 0.5928 (ptm-80) REVERT: C 338 GLN cc_start: 0.7892 (tm-30) cc_final: 0.7227 (tm-30) REVERT: C 363 TRP cc_start: 0.7555 (t60) cc_final: 0.7145 (t60) REVERT: C 367 ILE cc_start: 0.8642 (tt) cc_final: 0.8392 (pt) REVERT: C 374 ARG cc_start: 0.8409 (ttp80) cc_final: 0.8104 (ttt180) REVERT: C 383 ASN cc_start: 0.7435 (m110) cc_final: 0.7131 (m110) REVERT: C 406 ARG cc_start: 0.8124 (mpp-170) cc_final: 0.7827 (mtm-85) REVERT: C 449 VAL cc_start: 0.8828 (p) cc_final: 0.8616 (t) REVERT: C 455 MET cc_start: 0.8562 (ttm) cc_final: 0.8126 (ttm) REVERT: C 465 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7718 (pm20) REVERT: C 474 TRP cc_start: 0.8458 (m100) cc_final: 0.7578 (m100) REVERT: C 502 GLN cc_start: 0.8378 (tp-100) cc_final: 0.7790 (tp-100) REVERT: C 510 ILE cc_start: 0.8529 (mm) cc_final: 0.8193 (mm) REVERT: C 514 ILE cc_start: 0.7971 (mm) cc_final: 0.7691 (mm) REVERT: C 541 VAL cc_start: 0.8910 (t) cc_final: 0.8176 (p) REVERT: C 554 THR cc_start: 0.7971 (m) cc_final: 0.7557 (t) REVERT: C 584 ASP cc_start: 0.6910 (m-30) cc_final: 0.6428 (m-30) REVERT: C 607 LYS cc_start: 0.7925 (tptt) cc_final: 0.7473 (tptt) REVERT: C 608 ASN cc_start: 0.8634 (t0) cc_final: 0.8011 (t0) REVERT: C 613 ASP cc_start: 0.7671 (t0) cc_final: 0.7283 (t0) REVERT: C 625 SER cc_start: 0.8586 (p) cc_final: 0.8225 (t) REVERT: D 61 ARG cc_start: 0.8329 (mtm110) cc_final: 0.8055 (mtm110) REVERT: D 67 HIS cc_start: 0.8052 (OUTLIER) cc_final: 0.7557 (t-90) REVERT: D 79 ARG cc_start: 0.7502 (ptt90) cc_final: 0.7008 (ptt90) REVERT: D 101 SER cc_start: 0.7427 (m) cc_final: 0.6743 (t) REVERT: D 125 PHE cc_start: 0.7799 (t80) cc_final: 0.7581 (t80) REVERT: D 158 TRP cc_start: 0.8352 (t-100) cc_final: 0.7869 (t-100) REVERT: D 160 ARG cc_start: 0.6871 (tpt90) cc_final: 0.6640 (tpt90) REVERT: D 199 ARG cc_start: 0.7723 (mtp180) cc_final: 0.7162 (mtp85) REVERT: D 223 GLU cc_start: 0.6970 (tm-30) cc_final: 0.6295 (tm-30) REVERT: D 234 GLU cc_start: 0.6686 (tt0) cc_final: 0.6399 (tt0) REVERT: D 266 GLU cc_start: 0.7560 (mp0) cc_final: 0.7306 (tp30) REVERT: D 290 LEU cc_start: 0.8333 (tp) cc_final: 0.8110 (tt) REVERT: D 326 ASN cc_start: 0.7565 (m-40) cc_final: 0.7154 (m-40) REVERT: D 347 ASN cc_start: 0.7646 (m-40) cc_final: 0.7365 (m-40) REVERT: D 367 ILE cc_start: 0.8732 (OUTLIER) cc_final: 0.8481 (pt) REVERT: D 383 ASN cc_start: 0.8055 (m110) cc_final: 0.7633 (m110) REVERT: D 400 ARG cc_start: 0.7534 (ptp-170) cc_final: 0.7203 (ttp80) REVERT: D 406 ARG cc_start: 0.8132 (mpp-170) cc_final: 0.7562 (mpt180) REVERT: D 425 ILE cc_start: 0.7364 (tp) cc_final: 0.6937 (tp) REVERT: D 427 GLU cc_start: 0.8093 (tp30) cc_final: 0.7260 (tp30) REVERT: D 458 GLN cc_start: 0.7881 (mt0) cc_final: 0.7205 (mt0) REVERT: D 467 GLN cc_start: 0.8221 (mt0) cc_final: 0.7907 (pt0) REVERT: D 484 TYR cc_start: 0.8173 (m-80) cc_final: 0.7761 (m-10) REVERT: D 499 ASP cc_start: 0.7310 (p0) cc_final: 0.7021 (p0) REVERT: D 537 TYR cc_start: 0.8596 (t80) cc_final: 0.8147 (t80) REVERT: D 541 VAL cc_start: 0.8874 (t) cc_final: 0.8641 (t) REVERT: D 607 LYS cc_start: 0.7944 (tptt) cc_final: 0.7620 (tptt) REVERT: D 608 ASN cc_start: 0.8739 (t0) cc_final: 0.8054 (t0) REVERT: E 69 ILE cc_start: 0.8725 (mm) cc_final: 0.8397 (tp) REVERT: E 101 SER cc_start: 0.7595 (m) cc_final: 0.7256 (t) REVERT: E 113 CYS cc_start: 0.7654 (t) cc_final: 0.7325 (t) REVERT: E 179 MET cc_start: 0.7659 (ptp) cc_final: 0.7262 (ptp) REVERT: E 184 LYS cc_start: 0.8937 (mmmt) cc_final: 0.8634 (mmmt) REVERT: E 199 ARG cc_start: 0.7749 (mtp180) cc_final: 0.7167 (mtp180) REVERT: E 240 ARG cc_start: 0.7673 (OUTLIER) cc_final: 0.7303 (ptt180) REVERT: E 316 GLU cc_start: 0.7270 (mm-30) cc_final: 0.7034 (mm-30) REVERT: E 326 ASN cc_start: 0.7695 (m-40) cc_final: 0.7198 (m-40) REVERT: E 328 LYS cc_start: 0.8120 (mttt) cc_final: 0.7660 (mttt) REVERT: E 338 GLN cc_start: 0.7830 (tp40) cc_final: 0.7627 (tp-100) REVERT: E 351 ASN cc_start: 0.8594 (t0) cc_final: 0.8251 (t0) REVERT: E 363 TRP cc_start: 0.7601 (t60) cc_final: 0.7224 (t60) REVERT: E 383 ASN cc_start: 0.7391 (m110) cc_final: 0.7037 (m110) REVERT: E 406 ARG cc_start: 0.8148 (mpp-170) cc_final: 0.7806 (mpp-170) REVERT: E 432 LEU cc_start: 0.8592 (tp) cc_final: 0.8228 (mt) REVERT: E 449 VAL cc_start: 0.8603 (p) cc_final: 0.8400 (t) REVERT: E 453 ARG cc_start: 0.7978 (ttt180) cc_final: 0.7620 (ttt90) REVERT: E 455 MET cc_start: 0.8272 (ttm) cc_final: 0.8010 (ttm) REVERT: E 458 GLN cc_start: 0.7898 (mt0) cc_final: 0.7457 (mt0) REVERT: E 467 GLN cc_start: 0.8139 (mt0) cc_final: 0.7925 (mt0) REVERT: E 470 LYS cc_start: 0.8229 (mttt) cc_final: 0.7978 (mttt) REVERT: E 474 TRP cc_start: 0.8387 (m100) cc_final: 0.7673 (m100) REVERT: E 486 MET cc_start: 0.7983 (mtp) cc_final: 0.7726 (mtp) REVERT: E 508 TYR cc_start: 0.7496 (m-10) cc_final: 0.7201 (m-80) REVERT: E 510 ILE cc_start: 0.8464 (mm) cc_final: 0.8021 (mm) REVERT: E 521 MET cc_start: 0.7135 (ttm) cc_final: 0.6835 (ttm) REVERT: E 544 LYS cc_start: 0.8559 (tmmt) cc_final: 0.8314 (tmmt) REVERT: E 550 ASN cc_start: 0.8381 (t0) cc_final: 0.8175 (t0) REVERT: E 584 ASP cc_start: 0.7085 (m-30) cc_final: 0.6743 (m-30) REVERT: E 604 GLN cc_start: 0.7132 (tm-30) cc_final: 0.6554 (tm-30) REVERT: E 607 LYS cc_start: 0.7840 (tptt) cc_final: 0.7435 (tptt) REVERT: E 608 ASN cc_start: 0.8675 (t0) cc_final: 0.7909 (t0) REVERT: F 79 ARG cc_start: 0.7422 (ptt90) cc_final: 0.6860 (ttp-110) REVERT: F 199 ARG cc_start: 0.7771 (mtp180) cc_final: 0.7498 (mtp180) REVERT: F 283 LEU cc_start: 0.8885 (mt) cc_final: 0.8652 (mp) REVERT: F 326 ASN cc_start: 0.7679 (m-40) cc_final: 0.7228 (m-40) REVERT: F 328 LYS cc_start: 0.8390 (mttt) cc_final: 0.7956 (mttt) REVERT: F 338 GLN cc_start: 0.7752 (tp-100) cc_final: 0.7116 (tp-100) REVERT: F 344 GLU cc_start: 0.7608 (tt0) cc_final: 0.7253 (tp30) REVERT: F 347 ASN cc_start: 0.7712 (m-40) cc_final: 0.7351 (m-40) REVERT: F 350 PHE cc_start: 0.8101 (m-80) cc_final: 0.7500 (m-80) REVERT: F 363 TRP cc_start: 0.7388 (t60) cc_final: 0.7084 (t60) REVERT: F 367 ILE cc_start: 0.8785 (tt) cc_final: 0.8578 (pt) REVERT: F 374 ARG cc_start: 0.8080 (ttt180) cc_final: 0.7714 (ttt-90) REVERT: F 376 GLU cc_start: 0.8169 (mt-10) cc_final: 0.7873 (mm-30) REVERT: F 383 ASN cc_start: 0.7879 (m110) cc_final: 0.7403 (m110) REVERT: F 406 ARG cc_start: 0.8130 (mpp-170) cc_final: 0.7801 (mtm-85) REVERT: F 425 ILE cc_start: 0.7288 (tp) cc_final: 0.6837 (tp) REVERT: F 453 ARG cc_start: 0.8258 (ttt180) cc_final: 0.7825 (ttt90) REVERT: F 463 ARG cc_start: 0.6726 (ttt180) cc_final: 0.6239 (ttt180) REVERT: F 470 LYS cc_start: 0.8208 (mttt) cc_final: 0.8003 (mtmt) REVERT: F 484 TYR cc_start: 0.8339 (m-80) cc_final: 0.8124 (m-80) REVERT: F 496 THR cc_start: 0.7978 (m) cc_final: 0.7692 (p) REVERT: F 499 ASP cc_start: 0.7250 (p0) cc_final: 0.6916 (p0) REVERT: F 537 TYR cc_start: 0.8592 (t80) cc_final: 0.8340 (t80) REVERT: F 541 VAL cc_start: 0.8907 (t) cc_final: 0.8648 (p) REVERT: F 544 LYS cc_start: 0.8602 (tmmt) cc_final: 0.8372 (tmmt) REVERT: F 607 LYS cc_start: 0.8099 (tptt) cc_final: 0.7600 (tptt) REVERT: F 608 ASN cc_start: 0.8697 (t0) cc_final: 0.7946 (t0) REVERT: G 61 ARG cc_start: 0.8144 (mtm-85) cc_final: 0.7641 (mtm110) REVERT: G 62 GLN cc_start: 0.8644 (pp30) cc_final: 0.8443 (pp30) REVERT: G 67 HIS cc_start: 0.8294 (OUTLIER) cc_final: 0.7822 (t70) REVERT: G 79 ARG cc_start: 0.7413 (ptt90) cc_final: 0.6834 (ttp-110) REVERT: G 101 SER cc_start: 0.7302 (m) cc_final: 0.6874 (t) REVERT: G 171 GLU cc_start: 0.7087 (tm-30) cc_final: 0.6809 (tm-30) REVERT: G 179 MET cc_start: 0.7682 (ptp) cc_final: 0.7471 (ptp) REVERT: G 255 ARG cc_start: 0.7499 (ttp80) cc_final: 0.7266 (ttp80) REVERT: G 285 ARG cc_start: 0.7377 (mtp180) cc_final: 0.7138 (ttp-170) REVERT: G 326 ASN cc_start: 0.7793 (m-40) cc_final: 0.7342 (m-40) REVERT: G 328 LYS cc_start: 0.8132 (mttt) cc_final: 0.7834 (mttt) REVERT: G 329 ARG cc_start: 0.7891 (ptt180) cc_final: 0.6043 (ptm-80) REVERT: G 341 ARG cc_start: 0.7957 (ptp-110) cc_final: 0.7561 (mtm-85) REVERT: G 363 TRP cc_start: 0.7631 (t60) cc_final: 0.7157 (t60) REVERT: G 367 ILE cc_start: 0.8715 (tt) cc_final: 0.8485 (pt) REVERT: G 374 ARG cc_start: 0.8439 (ttp80) cc_final: 0.8135 (ttt180) REVERT: G 381 LEU cc_start: 0.8827 (tp) cc_final: 0.8483 (tp) REVERT: G 383 ASN cc_start: 0.7345 (m110) cc_final: 0.6848 (m110) REVERT: G 406 ARG cc_start: 0.8259 (mpp-170) cc_final: 0.7806 (mpp-170) REVERT: G 409 GLU cc_start: 0.8354 (mt-10) cc_final: 0.8119 (mt-10) REVERT: G 449 VAL cc_start: 0.8831 (p) cc_final: 0.8592 (t) REVERT: G 450 ARG cc_start: 0.8020 (ttm110) cc_final: 0.7531 (ttp80) REVERT: G 453 ARG cc_start: 0.8069 (ttt180) cc_final: 0.7659 (ttt90) REVERT: G 455 MET cc_start: 0.8514 (ttm) cc_final: 0.8225 (ttm) REVERT: G 461 GLU cc_start: 0.7283 (mt-10) cc_final: 0.6981 (mt-10) REVERT: G 467 GLN cc_start: 0.8012 (mt0) cc_final: 0.7693 (mt0) REVERT: G 510 ILE cc_start: 0.8454 (mm) cc_final: 0.8128 (mm) REVERT: G 541 VAL cc_start: 0.8978 (t) cc_final: 0.8469 (p) REVERT: G 544 LYS cc_start: 0.8646 (tmmt) cc_final: 0.8424 (tmmt) REVERT: G 584 ASP cc_start: 0.7062 (m-30) cc_final: 0.5857 (m-30) REVERT: G 607 LYS cc_start: 0.7894 (tptt) cc_final: 0.7619 (tptt) REVERT: G 608 ASN cc_start: 0.8668 (t0) cc_final: 0.8117 (t0) REVERT: H 69 ILE cc_start: 0.8555 (mm) cc_final: 0.8210 (tp) REVERT: H 72 GLN cc_start: 0.6818 (mp10) cc_final: 0.6603 (mp10) REVERT: H 128 SER cc_start: 0.7726 (t) cc_final: 0.7382 (p) REVERT: H 184 LYS cc_start: 0.8729 (mmmt) cc_final: 0.8384 (mmmt) REVERT: H 198 LEU cc_start: 0.7943 (OUTLIER) cc_final: 0.7686 (pp) REVERT: H 223 GLU cc_start: 0.7065 (tm-30) cc_final: 0.6295 (tm-30) REVERT: H 234 GLU cc_start: 0.6891 (tt0) cc_final: 0.6440 (tt0) REVERT: H 240 ARG cc_start: 0.7751 (OUTLIER) cc_final: 0.7369 (ptp90) REVERT: H 265 ARG cc_start: 0.7031 (mtt90) cc_final: 0.6716 (mtt180) REVERT: H 290 LEU cc_start: 0.8296 (tp) cc_final: 0.8032 (tt) REVERT: H 305 VAL cc_start: 0.8532 (t) cc_final: 0.8146 (m) REVERT: H 326 ASN cc_start: 0.7633 (m-40) cc_final: 0.7179 (m-40) REVERT: H 328 LYS cc_start: 0.8267 (mttt) cc_final: 0.7905 (mttt) REVERT: H 341 ARG cc_start: 0.7944 (ptp-110) cc_final: 0.7373 (ptp-110) REVERT: H 350 PHE cc_start: 0.8210 (m-80) cc_final: 0.7960 (m-80) REVERT: H 367 ILE cc_start: 0.8679 (OUTLIER) cc_final: 0.8441 (pt) REVERT: H 380 GLU cc_start: 0.7888 (tt0) cc_final: 0.7673 (tt0) REVERT: H 383 ASN cc_start: 0.7805 (m-40) cc_final: 0.7560 (m-40) REVERT: H 394 ARG cc_start: 0.8533 (ttm170) cc_final: 0.8156 (mtm180) REVERT: H 405 HIS cc_start: 0.7054 (t-170) cc_final: 0.6723 (t-170) REVERT: H 406 ARG cc_start: 0.8304 (mpp-170) cc_final: 0.7563 (mpt180) REVERT: H 432 LEU cc_start: 0.8507 (tp) cc_final: 0.8170 (mt) REVERT: H 453 ARG cc_start: 0.8221 (ttt180) cc_final: 0.7961 (ttt90) REVERT: H 467 GLN cc_start: 0.8189 (mt0) cc_final: 0.7339 (pm20) REVERT: H 544 LYS cc_start: 0.8650 (tmmt) cc_final: 0.8414 (tmmt) REVERT: H 608 ASN cc_start: 0.8866 (t0) cc_final: 0.8476 (t0) outliers start: 149 outliers final: 108 residues processed: 1256 average time/residue: 0.5095 time to fit residues: 972.6063 Evaluate side-chains 1285 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 1162 time to evaluate : 4.142 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 HIS Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 295 LEU 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 438 ASN 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 240 ARG Chi-restraints excluded: chain B residue 268 ASP Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 358 THR Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 381 LEU 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 438 ASN Chi-restraints excluded: chain B residue 441 TRP Chi-restraints excluded: chain B residue 495 ARG 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 67 HIS Chi-restraints excluded: chain C residue 234 GLU Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 384 VAL Chi-restraints excluded: chain C residue 399 ASN Chi-restraints excluded: chain C residue 410 LEU 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 C residue 454 VAL Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain D residue 67 HIS Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 337 ASP Chi-restraints excluded: chain D residue 358 THR 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 438 ASN Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain D residue 605 VAL Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 310 ASP Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 399 ASN Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 438 ASN Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 554 THR Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 67 HIS Chi-restraints excluded: chain F residue 276 THR Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 364 HIS Chi-restraints excluded: chain F residue 366 SER Chi-restraints excluded: chain F residue 381 LEU Chi-restraints excluded: chain F residue 384 VAL Chi-restraints excluded: chain F residue 399 ASN Chi-restraints excluded: chain F residue 411 THR Chi-restraints excluded: chain F residue 457 THR Chi-restraints excluded: chain F residue 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 295 LEU Chi-restraints excluded: chain G residue 310 ASP Chi-restraints excluded: chain G residue 337 ASP Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 410 LEU 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 G residue 469 ASP Chi-restraints excluded: chain G residue 470 LYS Chi-restraints excluded: chain G residue 498 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 198 LEU Chi-restraints excluded: chain H residue 240 ARG 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 367 ILE 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 438 ASN Chi-restraints excluded: chain H residue 519 GLN Chi-restraints excluded: chain H residue 535 GLN Chi-restraints excluded: chain H residue 602 TYR Chi-restraints excluded: chain H residue 605 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 132 optimal weight: 1.9990 chunk 355 optimal weight: 7.9990 chunk 77 optimal weight: 0.0970 chunk 231 optimal weight: 1.9990 chunk 97 optimal weight: 1.9990 chunk 394 optimal weight: 0.6980 chunk 327 optimal weight: 0.0010 chunk 182 optimal weight: 0.5980 chunk 32 optimal weight: 0.5980 chunk 130 optimal weight: 0.9980 chunk 207 optimal weight: 0.0970 overall best weight: 0.2782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 399 ASN ** A 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 622 ASN A 624 ASN B 338 GLN B 339 GLN B 372 GLN ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 535 GLN C 67 HIS C 174 GLN ** C 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 399 ASN ** C 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 604 GLN D 67 HIS ** D 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 GLN ** D 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 519 GLN D 549 ASN E 67 HIS E 399 ASN E 492 GLN E 535 GLN E 550 ASN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN F 492 GLN G 338 GLN G 399 ASN ** G 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 339 GLN H 535 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7266 moved from start: 0.3686 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 33757 Z= 0.169 Angle : 0.589 7.745 45697 Z= 0.301 Chirality : 0.043 0.197 5059 Planarity : 0.004 0.056 5909 Dihedral : 4.951 54.379 4529 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 14.85 Ramachandran Plot: Outliers : 0.20 % Allowed : 5.29 % Favored : 94.51 % Rotamer: Outliers : 3.86 % Allowed : 19.70 % Favored : 76.44 % 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: 0.67 (0.13), residues: 1504 sheet: -0.38 (0.18), residues: 912 loop : -0.77 (0.17), residues: 1588 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP E 158 HIS 0.013 0.001 HIS D 67 PHE 0.023 0.001 PHE D 301 TYR 0.016 0.001 TYR C 506 ARG 0.010 0.000 ARG A 255 *********************** 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 1314 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 1176 time to evaluate : 3.855 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 67 HIS cc_start: 0.8143 (OUTLIER) cc_final: 0.7837 (t-90) REVERT: A 69 ILE cc_start: 0.8525 (mm) cc_final: 0.8127 (tp) REVERT: A 101 SER cc_start: 0.7525 (m) cc_final: 0.7279 (t) REVERT: A 113 CYS cc_start: 0.7236 (t) cc_final: 0.6944 (t) REVERT: A 152 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7079 (mp0) REVERT: A 179 MET cc_start: 0.7662 (ptp) cc_final: 0.7265 (ptp) REVERT: A 184 LYS cc_start: 0.8678 (mmmt) cc_final: 0.8112 (mmmt) REVERT: A 199 ARG cc_start: 0.7781 (mtp180) cc_final: 0.7164 (mtp180) REVERT: A 261 VAL cc_start: 0.8372 (OUTLIER) cc_final: 0.7976 (p) REVERT: A 300 GLN cc_start: 0.7929 (pp30) cc_final: 0.7669 (pp30) REVERT: A 311 ASP cc_start: 0.6406 (t0) cc_final: 0.6097 (t0) REVERT: A 316 GLU cc_start: 0.7007 (mt-10) cc_final: 0.6545 (mt-10) REVERT: A 326 ASN cc_start: 0.7733 (m-40) cc_final: 0.7269 (m-40) REVERT: A 338 GLN cc_start: 0.7877 (tp-100) cc_final: 0.7583 (tp-100) REVERT: A 344 GLU cc_start: 0.7560 (tt0) cc_final: 0.7312 (tt0) REVERT: A 351 ASN cc_start: 0.8521 (t0) cc_final: 0.8190 (t0) REVERT: A 363 TRP cc_start: 0.7533 (t60) cc_final: 0.7077 (t60) REVERT: A 367 ILE cc_start: 0.8696 (tt) cc_final: 0.8394 (pt) REVERT: A 383 ASN cc_start: 0.7095 (m110) cc_final: 0.6708 (m110) REVERT: A 406 ARG cc_start: 0.8240 (mpp-170) cc_final: 0.7843 (mpp-170) REVERT: A 409 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7960 (mt-10) REVERT: A 449 VAL cc_start: 0.8791 (p) cc_final: 0.8565 (t) REVERT: A 451 LEU cc_start: 0.8748 (tp) cc_final: 0.8531 (tt) REVERT: A 453 ARG cc_start: 0.8056 (ttt180) cc_final: 0.7847 (ttt180) REVERT: A 458 GLN cc_start: 0.8037 (mt0) cc_final: 0.7803 (mt0) REVERT: A 467 GLN cc_start: 0.8019 (mt0) cc_final: 0.7587 (mt0) REVERT: A 492 GLN cc_start: 0.7738 (mt0) cc_final: 0.7259 (mt0) REVERT: A 502 GLN cc_start: 0.8333 (tp-100) cc_final: 0.7997 (tp-100) REVERT: A 508 TYR cc_start: 0.7317 (m-10) cc_final: 0.7054 (m-80) REVERT: A 509 ASP cc_start: 0.7859 (m-30) cc_final: 0.7566 (m-30) REVERT: A 510 ILE cc_start: 0.8585 (mm) cc_final: 0.8175 (mm) REVERT: A 519 GLN cc_start: 0.7501 (mt0) cc_final: 0.7291 (mt0) REVERT: A 544 LYS cc_start: 0.8528 (tmmt) cc_final: 0.8228 (tmmt) REVERT: A 549 ASN cc_start: 0.7693 (m-40) cc_final: 0.7352 (t0) REVERT: A 607 LYS cc_start: 0.8089 (tptt) cc_final: 0.7785 (tptt) REVERT: A 608 ASN cc_start: 0.8698 (t0) cc_final: 0.8187 (t0) REVERT: B 61 ARG cc_start: 0.7985 (mtt90) cc_final: 0.7622 (mtm110) REVERT: B 69 ILE cc_start: 0.8315 (mm) cc_final: 0.7844 (tp) REVERT: B 72 GLN cc_start: 0.6620 (mp10) cc_final: 0.4691 (mp10) REVERT: B 79 ARG cc_start: 0.7025 (ptt90) cc_final: 0.6424 (ttp-110) REVERT: B 128 SER cc_start: 0.7381 (t) cc_final: 0.7010 (p) REVERT: B 158 TRP cc_start: 0.8189 (t-100) cc_final: 0.7804 (t-100) REVERT: B 169 ASP cc_start: 0.8034 (p0) cc_final: 0.7830 (p0) REVERT: B 170 GLN cc_start: 0.7722 (tm-30) cc_final: 0.7433 (tm-30) REVERT: B 184 LYS cc_start: 0.8698 (mmmt) cc_final: 0.8449 (mmmt) REVERT: B 188 ASP cc_start: 0.7952 (p0) cc_final: 0.7245 (p0) REVERT: B 198 LEU cc_start: 0.7566 (OUTLIER) cc_final: 0.7312 (pp) REVERT: B 199 ARG cc_start: 0.7569 (mtp180) cc_final: 0.6912 (mtp-110) REVERT: B 223 GLU cc_start: 0.7153 (tm-30) cc_final: 0.6465 (tm-30) REVERT: B 234 GLU cc_start: 0.6611 (tt0) cc_final: 0.6311 (tt0) REVERT: B 240 ARG cc_start: 0.7643 (OUTLIER) cc_final: 0.7302 (ttp-110) REVERT: B 255 ARG cc_start: 0.7566 (ttp80) cc_final: 0.7066 (ttp80) REVERT: B 290 LEU cc_start: 0.8176 (tp) cc_final: 0.7778 (tt) REVERT: B 305 VAL cc_start: 0.8612 (t) cc_final: 0.8260 (m) REVERT: B 324 LYS cc_start: 0.8431 (mttt) cc_final: 0.8130 (mttt) REVERT: B 326 ASN cc_start: 0.7583 (m-40) cc_final: 0.7150 (m-40) REVERT: B 329 ARG cc_start: 0.8122 (ptt180) cc_final: 0.6226 (ptt90) REVERT: B 341 ARG cc_start: 0.8273 (mtm-85) cc_final: 0.8028 (mtm-85) REVERT: B 344 GLU cc_start: 0.7319 (tt0) cc_final: 0.7081 (tt0) REVERT: B 367 ILE cc_start: 0.8728 (pt) cc_final: 0.8469 (pt) REVERT: B 383 ASN cc_start: 0.7778 (m110) cc_final: 0.7285 (m110) REVERT: B 406 ARG cc_start: 0.8211 (mpp-170) cc_final: 0.7893 (mpp-170) REVERT: B 432 LEU cc_start: 0.8374 (tp) cc_final: 0.7772 (mt) REVERT: B 441 TRP cc_start: 0.7031 (OUTLIER) cc_final: 0.6667 (t60) REVERT: B 453 ARG cc_start: 0.8082 (ttt180) cc_final: 0.7809 (ttt-90) REVERT: B 509 ASP cc_start: 0.7500 (m-30) cc_final: 0.6920 (m-30) REVERT: B 537 TYR cc_start: 0.8598 (t80) cc_final: 0.8229 (t80) REVERT: B 541 VAL cc_start: 0.8779 (t) cc_final: 0.8574 (t) REVERT: B 549 ASN cc_start: 0.7084 (m-40) cc_final: 0.6880 (m-40) REVERT: B 608 ASN cc_start: 0.8805 (t0) cc_final: 0.8438 (t0) REVERT: C 61 ARG cc_start: 0.7855 (mtm-85) cc_final: 0.7323 (mtm110) REVERT: C 67 HIS cc_start: 0.8267 (OUTLIER) cc_final: 0.7965 (t-90) REVERT: C 69 ILE cc_start: 0.8429 (mm) cc_final: 0.8082 (tp) REVERT: C 101 SER cc_start: 0.7585 (m) cc_final: 0.7046 (t) REVERT: C 166 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7601 (mp0) REVERT: C 179 MET cc_start: 0.7624 (ptp) cc_final: 0.7273 (ptp) REVERT: C 184 LYS cc_start: 0.8841 (mmmt) cc_final: 0.8331 (mmmt) REVERT: C 199 ARG cc_start: 0.7552 (mtp180) cc_final: 0.6918 (mtp-110) REVERT: C 273 ASN cc_start: 0.8099 (t0) cc_final: 0.7877 (t0) REVERT: C 290 LEU cc_start: 0.8229 (tp) cc_final: 0.7996 (tt) REVERT: C 300 GLN cc_start: 0.8249 (pp30) cc_final: 0.7977 (pp30) REVERT: C 310 ASP cc_start: 0.6755 (p0) cc_final: 0.6484 (p0) REVERT: C 326 ASN cc_start: 0.7647 (m-40) cc_final: 0.7213 (m-40) REVERT: C 328 LYS cc_start: 0.8098 (mttt) cc_final: 0.7687 (mttt) REVERT: C 329 ARG cc_start: 0.7832 (ptt180) cc_final: 0.5816 (ptm-80) REVERT: C 338 GLN cc_start: 0.7883 (tm-30) cc_final: 0.7584 (tm-30) REVERT: C 363 TRP cc_start: 0.7476 (t60) cc_final: 0.7073 (t60) REVERT: C 367 ILE cc_start: 0.8597 (tt) cc_final: 0.8340 (pt) REVERT: C 374 ARG cc_start: 0.8368 (ttp80) cc_final: 0.8078 (ttt180) REVERT: C 383 ASN cc_start: 0.7198 (m110) cc_final: 0.6874 (m110) REVERT: C 406 ARG cc_start: 0.8102 (mpp-170) cc_final: 0.7796 (mtm-85) REVERT: C 435 GLN cc_start: 0.7624 (mp10) cc_final: 0.7397 (mm-40) REVERT: C 449 VAL cc_start: 0.8794 (p) cc_final: 0.8583 (t) REVERT: C 453 ARG cc_start: 0.8237 (ttp80) cc_final: 0.7876 (ttt-90) REVERT: C 455 MET cc_start: 0.8492 (ttm) cc_final: 0.8155 (ttm) REVERT: C 458 GLN cc_start: 0.8105 (mt0) cc_final: 0.7623 (mt0) REVERT: C 465 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7614 (pm20) REVERT: C 474 TRP cc_start: 0.8408 (m100) cc_final: 0.7616 (m100) REVERT: C 502 GLN cc_start: 0.8339 (tp-100) cc_final: 0.7814 (tp-100) REVERT: C 510 ILE cc_start: 0.8491 (mm) cc_final: 0.8153 (mm) REVERT: C 514 ILE cc_start: 0.7785 (mm) cc_final: 0.7554 (mm) REVERT: C 541 VAL cc_start: 0.8811 (t) cc_final: 0.8487 (p) REVERT: C 554 THR cc_start: 0.7980 (m) cc_final: 0.7563 (t) REVERT: C 584 ASP cc_start: 0.6924 (m-30) cc_final: 0.6405 (m-30) REVERT: C 607 LYS cc_start: 0.7904 (tptt) cc_final: 0.7502 (tptt) REVERT: C 608 ASN cc_start: 0.8634 (t0) cc_final: 0.8014 (t0) REVERT: C 613 ASP cc_start: 0.7647 (t0) cc_final: 0.7239 (t0) REVERT: C 625 SER cc_start: 0.8563 (p) cc_final: 0.8218 (t) REVERT: D 61 ARG cc_start: 0.8222 (mtm110) cc_final: 0.7882 (mtm110) REVERT: D 79 ARG cc_start: 0.7491 (ptt90) cc_final: 0.7051 (ttp-110) REVERT: D 101 SER cc_start: 0.7223 (m) cc_final: 0.6598 (t) REVERT: D 125 PHE cc_start: 0.7761 (t80) cc_final: 0.7559 (t80) REVERT: D 158 TRP cc_start: 0.8348 (t-100) cc_final: 0.7853 (t-100) REVERT: D 160 ARG cc_start: 0.6835 (tpt90) cc_final: 0.6631 (tpt90) REVERT: D 223 GLU cc_start: 0.6994 (tm-30) cc_final: 0.6297 (tm-30) REVERT: D 234 GLU cc_start: 0.6667 (tt0) cc_final: 0.6374 (tt0) REVERT: D 240 ARG cc_start: 0.7976 (ttp-110) cc_final: 0.7754 (ttp80) REVERT: D 266 GLU cc_start: 0.7437 (mp0) cc_final: 0.7232 (tp30) REVERT: D 290 LEU cc_start: 0.8349 (tp) cc_final: 0.7999 (tt) REVERT: D 305 VAL cc_start: 0.8586 (t) cc_final: 0.8262 (m) REVERT: D 321 PHE cc_start: 0.7947 (m-10) cc_final: 0.7710 (m-10) REVERT: D 326 ASN cc_start: 0.7516 (m-40) cc_final: 0.7094 (m-40) REVERT: D 347 ASN cc_start: 0.7645 (m-40) cc_final: 0.7348 (m-40) REVERT: D 367 ILE cc_start: 0.8713 (OUTLIER) cc_final: 0.8441 (pt) REVERT: D 383 ASN cc_start: 0.7899 (m110) cc_final: 0.7412 (m110) REVERT: D 400 ARG cc_start: 0.7482 (ptp-170) cc_final: 0.7152 (ttp80) REVERT: D 406 ARG cc_start: 0.8149 (mpp-170) cc_final: 0.7408 (mpt180) REVERT: D 409 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7650 (mt-10) REVERT: D 425 ILE cc_start: 0.7270 (tp) cc_final: 0.6883 (tp) REVERT: D 432 LEU cc_start: 0.8667 (tp) cc_final: 0.8254 (mt) REVERT: D 453 ARG cc_start: 0.8120 (ttt180) cc_final: 0.7749 (ttt90) REVERT: D 455 MET cc_start: 0.8087 (ttm) cc_final: 0.7832 (ttm) REVERT: D 467 GLN cc_start: 0.8158 (mt0) cc_final: 0.7784 (pt0) REVERT: D 484 TYR cc_start: 0.8117 (m-80) cc_final: 0.7766 (m-10) REVERT: D 495 ARG cc_start: 0.7745 (ttt180) cc_final: 0.7320 (tmt170) REVERT: D 499 ASP cc_start: 0.7289 (p0) cc_final: 0.7018 (p0) REVERT: D 509 ASP cc_start: 0.7654 (m-30) cc_final: 0.7387 (m-30) REVERT: D 607 LYS cc_start: 0.7888 (tptt) cc_final: 0.7576 (tptt) REVERT: D 608 ASN cc_start: 0.8658 (t0) cc_final: 0.7950 (t0) REVERT: E 69 ILE cc_start: 0.8677 (mm) cc_final: 0.8365 (tp) REVERT: E 101 SER cc_start: 0.7493 (m) cc_final: 0.7156 (t) REVERT: E 113 CYS cc_start: 0.7587 (t) cc_final: 0.7350 (t) REVERT: E 170 GLN cc_start: 0.8235 (tm-30) cc_final: 0.7793 (pp30) REVERT: E 179 MET cc_start: 0.7667 (ptp) cc_final: 0.7266 (ptp) REVERT: E 184 LYS cc_start: 0.8931 (mmmt) cc_final: 0.8686 (mmmt) REVERT: E 199 ARG cc_start: 0.7715 (mtp180) cc_final: 0.7145 (mtp180) REVERT: E 240 ARG cc_start: 0.7650 (OUTLIER) cc_final: 0.7320 (ptt180) REVERT: E 311 ASP cc_start: 0.6512 (t0) cc_final: 0.6075 (t0) REVERT: E 316 GLU cc_start: 0.7171 (mm-30) cc_final: 0.6899 (mm-30) REVERT: E 326 ASN cc_start: 0.7643 (m-40) cc_final: 0.7188 (m-40) REVERT: E 328 LYS cc_start: 0.8047 (mttt) cc_final: 0.7600 (mttt) REVERT: E 329 ARG cc_start: 0.7815 (ptt180) cc_final: 0.5876 (ptm-80) REVERT: E 338 GLN cc_start: 0.7773 (tp40) cc_final: 0.7546 (tp-100) REVERT: E 351 ASN cc_start: 0.8402 (t0) cc_final: 0.8070 (t0) REVERT: E 363 TRP cc_start: 0.7536 (t60) cc_final: 0.7159 (t60) REVERT: E 383 ASN cc_start: 0.7175 (m110) cc_final: 0.6938 (m110) REVERT: E 406 ARG cc_start: 0.8125 (mpp-170) cc_final: 0.7769 (mpp-170) REVERT: E 438 ASN cc_start: 0.8809 (OUTLIER) cc_final: 0.8537 (m-40) REVERT: E 453 ARG cc_start: 0.7927 (ttt180) cc_final: 0.7620 (ttt90) REVERT: E 455 MET cc_start: 0.8223 (ttm) cc_final: 0.7915 (ttm) REVERT: E 467 GLN cc_start: 0.8020 (mt0) cc_final: 0.7794 (pt0) REVERT: E 470 LYS cc_start: 0.8169 (mttt) cc_final: 0.7927 (mttt) REVERT: E 474 TRP cc_start: 0.8363 (m100) cc_final: 0.7674 (m100) REVERT: E 508 TYR cc_start: 0.7464 (m-10) cc_final: 0.7183 (m-80) REVERT: E 510 ILE cc_start: 0.8436 (mm) cc_final: 0.7970 (mm) REVERT: E 521 MET cc_start: 0.7058 (ttm) cc_final: 0.6755 (ttm) REVERT: E 544 LYS cc_start: 0.8593 (tmmt) cc_final: 0.8319 (tmmt) REVERT: E 607 LYS cc_start: 0.7791 (tptt) cc_final: 0.7383 (tptt) REVERT: E 608 ASN cc_start: 0.8661 (t0) cc_final: 0.8035 (t0) REVERT: F 72 GLN cc_start: 0.6887 (mp10) cc_final: 0.3785 (mp10) REVERT: F 79 ARG cc_start: 0.7346 (ptt90) cc_final: 0.6620 (ptt90) REVERT: F 199 ARG cc_start: 0.7723 (mtp180) cc_final: 0.7492 (mtp180) REVERT: F 255 ARG cc_start: 0.7564 (ttp80) cc_final: 0.7225 (ttp80) REVERT: F 305 VAL cc_start: 0.8569 (t) cc_final: 0.8167 (p) REVERT: F 326 ASN cc_start: 0.7625 (m-40) cc_final: 0.7176 (m-40) REVERT: F 328 LYS cc_start: 0.8309 (mttt) cc_final: 0.7882 (mttt) REVERT: F 332 LEU cc_start: 0.8222 (mm) cc_final: 0.7889 (mp) REVERT: F 338 GLN cc_start: 0.7721 (tp-100) cc_final: 0.7345 (tp-100) REVERT: F 344 GLU cc_start: 0.7544 (tt0) cc_final: 0.7225 (tp30) REVERT: F 347 ASN cc_start: 0.7707 (m-40) cc_final: 0.7329 (m-40) REVERT: F 350 PHE cc_start: 0.8080 (m-80) cc_final: 0.7840 (m-80) REVERT: F 363 TRP cc_start: 0.7319 (t60) cc_final: 0.7057 (t60) REVERT: F 367 ILE cc_start: 0.8728 (tt) cc_final: 0.8497 (pt) REVERT: F 374 ARG cc_start: 0.8084 (ttt180) cc_final: 0.7738 (ttt-90) REVERT: F 376 GLU cc_start: 0.8129 (mt-10) cc_final: 0.7823 (mm-30) REVERT: F 383 ASN cc_start: 0.7696 (m110) cc_final: 0.7298 (m110) REVERT: F 406 ARG cc_start: 0.8102 (mpp-170) cc_final: 0.7726 (mpp-170) REVERT: F 425 ILE cc_start: 0.7262 (tp) cc_final: 0.6828 (tp) REVERT: F 453 ARG cc_start: 0.8196 (ttt180) cc_final: 0.7801 (ttt90) REVERT: F 458 GLN cc_start: 0.8241 (mt0) cc_final: 0.7976 (mt0) REVERT: F 470 LYS cc_start: 0.8185 (mtmt) cc_final: 0.7973 (mtmt) REVERT: F 484 TYR cc_start: 0.8264 (m-80) cc_final: 0.7523 (m-10) REVERT: F 496 THR cc_start: 0.7985 (m) cc_final: 0.7720 (p) REVERT: F 499 ASP cc_start: 0.7222 (p0) cc_final: 0.6893 (p0) REVERT: F 502 GLN cc_start: 0.8245 (tp40) cc_final: 0.7953 (tp40) REVERT: F 537 TYR cc_start: 0.8596 (t80) cc_final: 0.8377 (t80) REVERT: F 541 VAL cc_start: 0.8935 (t) cc_final: 0.8646 (p) REVERT: F 544 LYS cc_start: 0.8583 (tmmt) cc_final: 0.8370 (tmmt) REVERT: F 607 LYS cc_start: 0.8074 (tptt) cc_final: 0.7610 (tptt) REVERT: F 608 ASN cc_start: 0.8623 (t0) cc_final: 0.7941 (t0) REVERT: G 67 HIS cc_start: 0.8145 (OUTLIER) cc_final: 0.7756 (t70) REVERT: G 72 GLN cc_start: 0.6659 (mp10) cc_final: 0.6385 (mp10) REVERT: G 101 SER cc_start: 0.7227 (m) cc_final: 0.6794 (t) REVERT: G 179 MET cc_start: 0.7673 (ptp) cc_final: 0.7434 (ptp) REVERT: G 255 ARG cc_start: 0.7490 (ttp80) cc_final: 0.7228 (ttp80) REVERT: G 285 ARG cc_start: 0.7307 (mtp180) cc_final: 0.7096 (ttp-170) REVERT: G 326 ASN cc_start: 0.7700 (m-40) cc_final: 0.7172 (m-40) REVERT: G 328 LYS cc_start: 0.8072 (mttt) cc_final: 0.7635 (mttt) REVERT: G 341 ARG cc_start: 0.7941 (ptp-110) cc_final: 0.7552 (mtm-85) REVERT: G 363 TRP cc_start: 0.7558 (t60) cc_final: 0.7098 (t60) REVERT: G 367 ILE cc_start: 0.8656 (tt) cc_final: 0.8419 (pt) REVERT: G 374 ARG cc_start: 0.8409 (ttp80) cc_final: 0.8081 (ttt180) REVERT: G 381 LEU cc_start: 0.8698 (tp) cc_final: 0.8403 (tp) REVERT: G 383 ASN cc_start: 0.7209 (m110) cc_final: 0.6729 (m110) REVERT: G 406 ARG cc_start: 0.8239 (mpp-170) cc_final: 0.7780 (mpp-170) REVERT: G 453 ARG cc_start: 0.8043 (ttt180) cc_final: 0.7623 (ttt90) REVERT: G 455 MET cc_start: 0.8462 (ttm) cc_final: 0.8160 (ttm) REVERT: G 461 GLU cc_start: 0.7320 (mt-10) cc_final: 0.6939 (mt-10) REVERT: G 467 GLN cc_start: 0.7990 (mt0) cc_final: 0.7691 (mt0) REVERT: G 474 TRP cc_start: 0.8347 (m100) cc_final: 0.7802 (m100) REVERT: G 495 ARG cc_start: 0.7651 (tmt170) cc_final: 0.7293 (tmt170) REVERT: G 510 ILE cc_start: 0.8435 (mm) cc_final: 0.8147 (mm) REVERT: G 541 VAL cc_start: 0.8925 (t) cc_final: 0.8295 (p) REVERT: G 544 LYS cc_start: 0.8621 (tmmt) cc_final: 0.8391 (tmmt) REVERT: G 584 ASP cc_start: 0.7014 (m-30) cc_final: 0.5769 (m-30) REVERT: G 607 LYS cc_start: 0.7834 (tptt) cc_final: 0.7595 (tptt) REVERT: G 608 ASN cc_start: 0.8643 (t0) cc_final: 0.8100 (t0) REVERT: H 69 ILE cc_start: 0.8568 (mm) cc_final: 0.7987 (tp) REVERT: H 128 SER cc_start: 0.7661 (t) cc_final: 0.7326 (p) REVERT: H 166 GLU cc_start: 0.7897 (mt-10) cc_final: 0.7673 (mt-10) REVERT: H 184 LYS cc_start: 0.8718 (mmmt) cc_final: 0.8377 (mmmt) REVERT: H 188 ASP cc_start: 0.7645 (p0) cc_final: 0.7000 (p0) REVERT: H 223 GLU cc_start: 0.7081 (tm-30) cc_final: 0.6283 (tm-30) REVERT: H 234 GLU cc_start: 0.6876 (tt0) cc_final: 0.6429 (tt0) REVERT: H 240 ARG cc_start: 0.7723 (OUTLIER) cc_final: 0.7315 (ptp90) REVERT: H 265 ARG cc_start: 0.7027 (mtt90) cc_final: 0.6738 (mtt90) REVERT: H 305 VAL cc_start: 0.8515 (t) cc_final: 0.8131 (m) REVERT: H 326 ASN cc_start: 0.7593 (m-40) cc_final: 0.7193 (m-40) REVERT: H 328 LYS cc_start: 0.8222 (mttt) cc_final: 0.7875 (mttt) REVERT: H 329 ARG cc_start: 0.7966 (ptt180) cc_final: 0.6507 (ptt90) REVERT: H 338 GLN cc_start: 0.7875 (tp40) cc_final: 0.7589 (tp-100) REVERT: H 341 ARG cc_start: 0.7939 (ptp-110) cc_final: 0.7312 (ptp-110) REVERT: H 350 PHE cc_start: 0.8150 (m-80) cc_final: 0.7929 (m-80) REVERT: H 367 ILE cc_start: 0.8612 (tt) cc_final: 0.8344 (pt) REVERT: H 380 GLU cc_start: 0.7795 (tt0) cc_final: 0.7561 (tt0) REVERT: H 383 ASN cc_start: 0.7657 (m-40) cc_final: 0.7356 (m-40) REVERT: H 394 ARG cc_start: 0.8442 (ttm170) cc_final: 0.8198 (mtm180) REVERT: H 405 HIS cc_start: 0.7061 (t-170) cc_final: 0.6792 (t-170) REVERT: H 406 ARG cc_start: 0.8279 (mpp-170) cc_final: 0.7893 (mtm-85) REVERT: H 427 GLU cc_start: 0.7930 (tp30) cc_final: 0.7615 (tp30) REVERT: H 432 LEU cc_start: 0.8553 (tp) cc_final: 0.8139 (mt) REVERT: H 453 ARG cc_start: 0.8193 (ttt180) cc_final: 0.7846 (ttt90) REVERT: H 467 GLN cc_start: 0.8149 (mt0) cc_final: 0.7267 (pm20) REVERT: H 544 LYS cc_start: 0.8623 (tmmt) cc_final: 0.8417 (tmmt) REVERT: H 608 ASN cc_start: 0.8842 (t0) cc_final: 0.8443 (t0) outliers start: 138 outliers final: 108 residues processed: 1252 average time/residue: 0.5135 time to fit residues: 972.8937 Evaluate side-chains 1260 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 1140 time to evaluate : 3.732 ------------------------------------------------------------------------------- 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 261 VAL Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 298 LEU Chi-restraints excluded: chain A residue 337 ASP 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 438 ASN 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 198 LEU Chi-restraints excluded: chain B residue 240 ARG Chi-restraints excluded: chain B residue 268 ASP Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 358 THR Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 381 LEU Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 425 ILE Chi-restraints excluded: chain B residue 438 ASN Chi-restraints excluded: chain B residue 441 TRP Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 67 HIS Chi-restraints excluded: chain C residue 295 LEU 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 438 ASN Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 337 ASP Chi-restraints excluded: chain D residue 357 ARG 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 438 ASN Chi-restraints excluded: chain D residue 464 LEU Chi-restraints excluded: chain D residue 519 GLN Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain D residue 605 VAL 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 310 ASP Chi-restraints excluded: chain E residue 337 ASP 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 410 LEU Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 438 ASN Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 466 ASP Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 554 THR Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 67 HIS 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 438 ASN Chi-restraints excluded: chain F residue 538 ILE Chi-restraints excluded: chain F residue 554 THR 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 310 ASP Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 384 VAL Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 438 ASN Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 470 LYS 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 240 ARG Chi-restraints excluded: chain H residue 310 ASP Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 337 ASP 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 438 ASN 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 380 optimal weight: 0.6980 chunk 44 optimal weight: 0.9980 chunk 224 optimal weight: 3.9990 chunk 288 optimal weight: 0.8980 chunk 223 optimal weight: 0.0770 chunk 332 optimal weight: 3.9990 chunk 220 optimal weight: 0.3980 chunk 393 optimal weight: 1.9990 chunk 246 optimal weight: 0.0070 chunk 239 optimal weight: 0.6980 chunk 181 optimal weight: 0.6980 overall best weight: 0.3756 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 622 ASN B 338 GLN ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 535 GLN C 67 HIS ** C 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 399 ASN C 492 GLN ** C 550 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 67 HIS ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 549 ASN E 67 HIS ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 492 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 338 GLN G 399 ASN ** G 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 535 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7264 moved from start: 0.3792 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 33757 Z= 0.176 Angle : 0.594 7.494 45697 Z= 0.302 Chirality : 0.043 0.187 5059 Planarity : 0.004 0.054 5909 Dihedral : 4.873 59.850 4528 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 14.76 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.12 % Favored : 94.76 % Rotamer: Outliers : 3.94 % Allowed : 20.57 % Favored : 75.49 % 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: 0.74 (0.13), residues: 1504 sheet: -0.35 (0.18), residues: 912 loop : -0.75 (0.17), residues: 1588 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP E 158 HIS 0.018 0.001 HIS C 67 PHE 0.024 0.001 PHE E 617 TYR 0.018 0.001 TYR C 506 ARG 0.008 0.000 ARG C 160 *********************** 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 1310 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 1169 time to evaluate : 3.753 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: 0.7591 (mtm-85) cc_final: 0.7221 (mtm110) REVERT: A 65 ARG cc_start: 0.8326 (ptp-110) cc_final: 0.8003 (mtm-85) REVERT: A 67 HIS cc_start: 0.8098 (OUTLIER) cc_final: 0.7844 (t70) REVERT: A 69 ILE cc_start: 0.8487 (mm) cc_final: 0.8129 (tp) REVERT: A 79 ARG cc_start: 0.7535 (ptm-80) cc_final: 0.7274 (ptm-80) REVERT: A 113 CYS cc_start: 0.7167 (t) cc_final: 0.6819 (t) REVERT: A 130 GLU cc_start: 0.7412 (mp0) cc_final: 0.6335 (mp0) REVERT: A 152 GLU cc_start: 0.7829 (mm-30) cc_final: 0.7199 (mm-30) REVERT: A 179 MET cc_start: 0.7611 (ptp) cc_final: 0.7220 (ptp) REVERT: A 184 LYS cc_start: 0.8663 (mmmt) cc_final: 0.8098 (mmmt) REVERT: A 199 ARG cc_start: 0.7763 (mtp180) cc_final: 0.7217 (mtp180) REVERT: A 261 VAL cc_start: 0.8371 (OUTLIER) cc_final: 0.7985 (p) REVERT: A 311 ASP cc_start: 0.6382 (t0) cc_final: 0.6034 (t0) REVERT: A 316 GLU cc_start: 0.6981 (mt-10) cc_final: 0.6630 (mt-10) REVERT: A 326 ASN cc_start: 0.7737 (m-40) cc_final: 0.7262 (m-40) REVERT: A 344 GLU cc_start: 0.7555 (tt0) cc_final: 0.7295 (tt0) REVERT: A 351 ASN cc_start: 0.8519 (t0) cc_final: 0.8189 (t0) REVERT: A 363 TRP cc_start: 0.7531 (t60) cc_final: 0.7070 (t60) REVERT: A 367 ILE cc_start: 0.8653 (tt) cc_final: 0.8372 (pt) REVERT: A 383 ASN cc_start: 0.7026 (m110) cc_final: 0.6550 (m110) REVERT: A 406 ARG cc_start: 0.8261 (mpp-170) cc_final: 0.7859 (mpp-170) REVERT: A 409 GLU cc_start: 0.8135 (mt-10) cc_final: 0.7934 (mt-10) REVERT: A 449 VAL cc_start: 0.8795 (p) cc_final: 0.8577 (t) REVERT: A 451 LEU cc_start: 0.8748 (tp) cc_final: 0.8524 (tt) REVERT: A 453 ARG cc_start: 0.8048 (ttt180) cc_final: 0.7678 (ttt-90) REVERT: A 467 GLN cc_start: 0.7966 (mt0) cc_final: 0.7567 (mp10) REVERT: A 502 GLN cc_start: 0.8352 (tp-100) cc_final: 0.8084 (tp-100) REVERT: A 508 TYR cc_start: 0.7273 (m-10) cc_final: 0.7045 (m-80) REVERT: A 509 ASP cc_start: 0.7826 (m-30) cc_final: 0.7523 (m-30) REVERT: A 510 ILE cc_start: 0.8566 (mm) cc_final: 0.8151 (mm) REVERT: A 544 LYS cc_start: 0.8510 (tmmt) cc_final: 0.8219 (tmmt) REVERT: A 549 ASN cc_start: 0.7706 (m-40) cc_final: 0.7395 (t0) REVERT: A 607 LYS cc_start: 0.7997 (tptt) cc_final: 0.7709 (tptt) REVERT: A 608 ASN cc_start: 0.8768 (t0) cc_final: 0.8157 (t0) REVERT: B 61 ARG cc_start: 0.7947 (mtt90) cc_final: 0.7573 (mtm110) REVERT: B 69 ILE cc_start: 0.8333 (mm) cc_final: 0.7881 (tp) REVERT: B 72 GLN cc_start: 0.6657 (mp10) cc_final: 0.4808 (mp10) REVERT: B 79 ARG cc_start: 0.7063 (ptt90) cc_final: 0.6495 (ttp-110) REVERT: B 128 SER cc_start: 0.7326 (t) cc_final: 0.6940 (p) REVERT: B 158 TRP cc_start: 0.8170 (t-100) cc_final: 0.7771 (t-100) REVERT: B 169 ASP cc_start: 0.7996 (p0) cc_final: 0.7785 (p0) REVERT: B 184 LYS cc_start: 0.8692 (mmmt) cc_final: 0.8443 (mmmt) REVERT: B 188 ASP cc_start: 0.7913 (p0) cc_final: 0.7204 (p0) REVERT: B 198 LEU cc_start: 0.7588 (OUTLIER) cc_final: 0.7360 (pp) REVERT: B 199 ARG cc_start: 0.7582 (mtp180) cc_final: 0.6933 (mtp-110) REVERT: B 219 LEU cc_start: 0.7947 (mt) cc_final: 0.7587 (mt) REVERT: B 223 GLU cc_start: 0.7162 (tm-30) cc_final: 0.6464 (tm-30) REVERT: B 234 GLU cc_start: 0.6603 (tt0) cc_final: 0.6297 (tt0) REVERT: B 240 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.7245 (ttp-110) REVERT: B 255 ARG cc_start: 0.7578 (ttp80) cc_final: 0.7077 (ttp80) REVERT: B 290 LEU cc_start: 0.8177 (tp) cc_final: 0.7734 (tt) REVERT: B 305 VAL cc_start: 0.8598 (t) cc_final: 0.8266 (m) REVERT: B 324 LYS cc_start: 0.8396 (mttt) cc_final: 0.8082 (mttt) REVERT: B 326 ASN cc_start: 0.7585 (m-40) cc_final: 0.7153 (m-40) REVERT: B 329 ARG cc_start: 0.8126 (ptt180) cc_final: 0.6171 (ptt90) REVERT: B 341 ARG cc_start: 0.8268 (mtm-85) cc_final: 0.8029 (mtm-85) REVERT: B 344 GLU cc_start: 0.7304 (tt0) cc_final: 0.7066 (tt0) REVERT: B 367 ILE cc_start: 0.8751 (pt) cc_final: 0.8489 (pt) REVERT: B 383 ASN cc_start: 0.7727 (m110) cc_final: 0.7253 (m110) REVERT: B 427 GLU cc_start: 0.7658 (tp30) cc_final: 0.7027 (tp30) REVERT: B 431 ASP cc_start: 0.8022 (t0) cc_final: 0.7293 (t0) REVERT: B 432 LEU cc_start: 0.8348 (tp) cc_final: 0.7928 (tp) REVERT: B 435 GLN cc_start: 0.7636 (mm-40) cc_final: 0.7218 (mm-40) REVERT: B 441 TRP cc_start: 0.7080 (OUTLIER) cc_final: 0.6657 (t60) REVERT: B 467 GLN cc_start: 0.8324 (pt0) cc_final: 0.7583 (pm20) REVERT: B 509 ASP cc_start: 0.7456 (m-30) cc_final: 0.6885 (m-30) REVERT: B 537 TYR cc_start: 0.8613 (t80) cc_final: 0.8211 (t80) REVERT: B 541 VAL cc_start: 0.8782 (t) cc_final: 0.8566 (t) REVERT: B 549 ASN cc_start: 0.7111 (m-40) cc_final: 0.6827 (m-40) REVERT: B 608 ASN cc_start: 0.8731 (t0) cc_final: 0.8303 (t0) REVERT: C 61 ARG cc_start: 0.7611 (mtm-85) cc_final: 0.7371 (mtm110) REVERT: C 67 HIS cc_start: 0.8282 (OUTLIER) cc_final: 0.8023 (t-90) REVERT: C 69 ILE cc_start: 0.8273 (mm) cc_final: 0.7916 (tp) REVERT: C 101 SER cc_start: 0.7542 (m) cc_final: 0.7016 (t) REVERT: C 166 GLU cc_start: 0.8062 (mt-10) cc_final: 0.7605 (mp0) REVERT: C 179 MET cc_start: 0.7655 (ptp) cc_final: 0.7278 (ptp) REVERT: C 184 LYS cc_start: 0.8845 (mmmt) cc_final: 0.8349 (mmmt) REVERT: C 273 ASN cc_start: 0.8134 (t0) cc_final: 0.7918 (t0) REVERT: C 290 LEU cc_start: 0.8232 (tp) cc_final: 0.8022 (tt) REVERT: C 304 ILE cc_start: 0.7389 (mt) cc_final: 0.7122 (mt) REVERT: C 310 ASP cc_start: 0.6759 (p0) cc_final: 0.6491 (p0) REVERT: C 326 ASN cc_start: 0.7718 (m-40) cc_final: 0.7296 (m-40) REVERT: C 328 LYS cc_start: 0.8099 (mttt) cc_final: 0.7727 (mttt) REVERT: C 329 ARG cc_start: 0.7832 (ptt180) cc_final: 0.5785 (ptm-80) REVERT: C 338 GLN cc_start: 0.7840 (tm-30) cc_final: 0.7607 (tm-30) REVERT: C 363 TRP cc_start: 0.7471 (t60) cc_final: 0.7052 (t60) REVERT: C 367 ILE cc_start: 0.8589 (tt) cc_final: 0.8331 (pt) REVERT: C 374 ARG cc_start: 0.8354 (ttp80) cc_final: 0.8071 (ttt180) REVERT: C 383 ASN cc_start: 0.7169 (m110) cc_final: 0.6867 (m-40) REVERT: C 406 ARG cc_start: 0.8088 (mpp-170) cc_final: 0.7802 (mtm-85) REVERT: C 435 GLN cc_start: 0.7635 (mp10) cc_final: 0.7406 (mm-40) REVERT: C 453 ARG cc_start: 0.8233 (ttp80) cc_final: 0.7913 (ttt180) REVERT: C 455 MET cc_start: 0.8451 (ttm) cc_final: 0.8103 (ttm) REVERT: C 458 GLN cc_start: 0.8092 (mt0) cc_final: 0.7612 (mt0) REVERT: C 465 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7722 (pm20) REVERT: C 474 TRP cc_start: 0.8396 (m100) cc_final: 0.7628 (m100) REVERT: C 492 GLN cc_start: 0.7421 (OUTLIER) cc_final: 0.7091 (tt0) REVERT: C 502 GLN cc_start: 0.8312 (tp-100) cc_final: 0.7737 (tp-100) REVERT: C 510 ILE cc_start: 0.8476 (mm) cc_final: 0.8138 (mm) REVERT: C 514 ILE cc_start: 0.7756 (mm) cc_final: 0.7532 (mm) REVERT: C 554 THR cc_start: 0.8005 (m) cc_final: 0.7557 (t) REVERT: C 584 ASP cc_start: 0.6954 (m-30) cc_final: 0.6447 (m-30) REVERT: C 607 LYS cc_start: 0.7886 (tptt) cc_final: 0.7486 (tptt) REVERT: C 608 ASN cc_start: 0.8630 (t0) cc_final: 0.8044 (t0) REVERT: C 625 SER cc_start: 0.8524 (p) cc_final: 0.8215 (t) REVERT: D 61 ARG cc_start: 0.8240 (mtm110) cc_final: 0.7796 (mtm-85) REVERT: D 79 ARG cc_start: 0.7467 (ptt90) cc_final: 0.7047 (ttp-110) REVERT: D 101 SER cc_start: 0.7220 (m) cc_final: 0.6572 (t) REVERT: D 158 TRP cc_start: 0.8353 (t-100) cc_final: 0.7867 (t-100) REVERT: D 160 ARG cc_start: 0.6825 (tpt90) cc_final: 0.6624 (tpt90) REVERT: D 199 ARG cc_start: 0.7719 (mtp180) cc_final: 0.7124 (mtp85) REVERT: D 223 GLU cc_start: 0.7033 (tm-30) cc_final: 0.6316 (tm-30) REVERT: D 234 GLU cc_start: 0.6670 (tt0) cc_final: 0.6338 (tt0) REVERT: D 240 ARG cc_start: 0.7958 (ttp-110) cc_final: 0.7756 (ttp80) REVERT: D 266 GLU cc_start: 0.7475 (mp0) cc_final: 0.7240 (tp30) REVERT: D 290 LEU cc_start: 0.8372 (tp) cc_final: 0.8169 (tp) REVERT: D 305 VAL cc_start: 0.8578 (t) cc_final: 0.8166 (p) REVERT: D 321 PHE cc_start: 0.7961 (m-10) cc_final: 0.7728 (m-10) REVERT: D 326 ASN cc_start: 0.7547 (m-40) cc_final: 0.7120 (m-40) REVERT: D 347 ASN cc_start: 0.7655 (m-40) cc_final: 0.7319 (m-40) REVERT: D 367 ILE cc_start: 0.8694 (OUTLIER) cc_final: 0.8437 (pt) REVERT: D 383 ASN cc_start: 0.7853 (m110) cc_final: 0.7343 (m110) REVERT: D 400 ARG cc_start: 0.7460 (ptp-170) cc_final: 0.7153 (ttp80) REVERT: D 406 ARG cc_start: 0.8105 (mpp-170) cc_final: 0.7307 (mpt180) REVERT: D 409 GLU cc_start: 0.8013 (mt-10) cc_final: 0.7610 (mt-10) REVERT: D 425 ILE cc_start: 0.7251 (tp) cc_final: 0.6875 (tp) REVERT: D 427 GLU cc_start: 0.8095 (tp30) cc_final: 0.7438 (tp30) REVERT: D 432 LEU cc_start: 0.8617 (tp) cc_final: 0.8389 (mt) REVERT: D 453 ARG cc_start: 0.8118 (ttt180) cc_final: 0.7674 (ttt90) REVERT: D 455 MET cc_start: 0.8136 (ttm) cc_final: 0.7928 (ttm) REVERT: D 458 GLN cc_start: 0.7808 (mt0) cc_final: 0.7489 (mt0) REVERT: D 467 GLN cc_start: 0.8118 (mt0) cc_final: 0.7786 (pt0) REVERT: D 484 TYR cc_start: 0.8161 (m-80) cc_final: 0.7688 (m-10) REVERT: D 495 ARG cc_start: 0.7756 (ttt180) cc_final: 0.7329 (tmt170) REVERT: D 499 ASP cc_start: 0.7276 (p0) cc_final: 0.7026 (p0) REVERT: D 502 GLN cc_start: 0.8252 (tp40) cc_final: 0.7921 (tp40) REVERT: D 509 ASP cc_start: 0.7650 (m-30) cc_final: 0.7394 (m-30) REVERT: D 537 TYR cc_start: 0.8498 (t80) cc_final: 0.8234 (t80) REVERT: D 551 CYS cc_start: 0.7857 (t) cc_final: 0.7474 (p) REVERT: D 608 ASN cc_start: 0.8666 (t0) cc_final: 0.8224 (t0) REVERT: E 69 ILE cc_start: 0.8656 (mm) cc_final: 0.8360 (tp) REVERT: E 79 ARG cc_start: 0.7523 (ptt90) cc_final: 0.7172 (ptm-80) REVERT: E 101 SER cc_start: 0.7439 (m) cc_final: 0.7106 (t) REVERT: E 113 CYS cc_start: 0.7602 (t) cc_final: 0.7393 (t) REVERT: E 170 GLN cc_start: 0.8237 (tm-30) cc_final: 0.7775 (pp30) REVERT: E 179 MET cc_start: 0.7691 (ptp) cc_final: 0.7261 (ptp) REVERT: E 184 LYS cc_start: 0.8927 (mmmt) cc_final: 0.8685 (mmmt) REVERT: E 199 ARG cc_start: 0.7687 (mtp180) cc_final: 0.7170 (mtp180) REVERT: E 240 ARG cc_start: 0.7644 (OUTLIER) cc_final: 0.7245 (ptt180) REVERT: E 316 GLU cc_start: 0.7195 (mm-30) cc_final: 0.6900 (mm-30) REVERT: E 326 ASN cc_start: 0.7650 (m-40) cc_final: 0.7182 (m-40) REVERT: E 328 LYS cc_start: 0.8012 (mttt) cc_final: 0.7562 (mttt) REVERT: E 329 ARG cc_start: 0.7786 (ptt180) cc_final: 0.5868 (ptm-80) REVERT: E 338 GLN cc_start: 0.7814 (tp40) cc_final: 0.7532 (tp-100) REVERT: E 351 ASN cc_start: 0.8369 (t0) cc_final: 0.8029 (t0) REVERT: E 363 TRP cc_start: 0.7539 (t60) cc_final: 0.7135 (t60) REVERT: E 383 ASN cc_start: 0.7119 (m110) cc_final: 0.6871 (m110) REVERT: E 406 ARG cc_start: 0.8094 (mpp-170) cc_final: 0.7681 (mpp-170) REVERT: E 438 ASN cc_start: 0.8772 (OUTLIER) cc_final: 0.8546 (m-40) REVERT: E 441 TRP cc_start: 0.7103 (OUTLIER) cc_final: 0.6345 (t60) REVERT: E 453 ARG cc_start: 0.7941 (ttt180) cc_final: 0.7618 (ttt90) REVERT: E 455 MET cc_start: 0.8170 (ttm) cc_final: 0.7183 (ttm) REVERT: E 467 GLN cc_start: 0.7999 (mt0) cc_final: 0.7782 (pt0) REVERT: E 470 LYS cc_start: 0.8148 (mttt) cc_final: 0.7914 (mttt) REVERT: E 474 TRP cc_start: 0.8359 (m100) cc_final: 0.7680 (m100) REVERT: E 508 TYR cc_start: 0.7448 (m-10) cc_final: 0.7239 (m-80) REVERT: E 510 ILE cc_start: 0.8429 (mm) cc_final: 0.7916 (mm) REVERT: E 521 MET cc_start: 0.7019 (ttm) cc_final: 0.6701 (ttm) REVERT: E 544 LYS cc_start: 0.8578 (tmmt) cc_final: 0.8299 (tmmt) REVERT: E 607 LYS cc_start: 0.7757 (tptt) cc_final: 0.7381 (tptt) REVERT: E 608 ASN cc_start: 0.8655 (t0) cc_final: 0.8051 (t0) REVERT: F 72 GLN cc_start: 0.6832 (mp10) cc_final: 0.6291 (mp10) REVERT: F 79 ARG cc_start: 0.7364 (ptt90) cc_final: 0.6754 (ttp-110) REVERT: F 199 ARG cc_start: 0.7723 (mtp180) cc_final: 0.7482 (mtp180) REVERT: F 255 ARG cc_start: 0.7611 (ttp80) cc_final: 0.7216 (ttp80) REVERT: F 305 VAL cc_start: 0.8560 (t) cc_final: 0.8157 (p) REVERT: F 326 ASN cc_start: 0.7650 (m-40) cc_final: 0.7172 (m-40) REVERT: F 328 LYS cc_start: 0.8303 (mttt) cc_final: 0.7882 (mttt) REVERT: F 332 LEU cc_start: 0.8241 (mm) cc_final: 0.7965 (mp) REVERT: F 338 GLN cc_start: 0.7714 (tp-100) cc_final: 0.7344 (tp-100) REVERT: F 341 ARG cc_start: 0.8070 (mtm-85) cc_final: 0.7562 (mtm-85) REVERT: F 344 GLU cc_start: 0.7556 (tt0) cc_final: 0.7259 (tp30) REVERT: F 347 ASN cc_start: 0.7730 (m-40) cc_final: 0.7365 (m-40) REVERT: F 350 PHE cc_start: 0.8077 (m-80) cc_final: 0.7866 (m-80) REVERT: F 363 TRP cc_start: 0.7311 (t60) cc_final: 0.7028 (t60) REVERT: F 367 ILE cc_start: 0.8716 (tt) cc_final: 0.8485 (pt) REVERT: F 374 ARG cc_start: 0.8037 (ttt180) cc_final: 0.7663 (ttt-90) REVERT: F 383 ASN cc_start: 0.7585 (m110) cc_final: 0.6990 (m110) REVERT: F 406 ARG cc_start: 0.8104 (mpp-170) cc_final: 0.7174 (mpp-170) REVERT: F 425 ILE cc_start: 0.7221 (tp) cc_final: 0.6788 (tp) REVERT: F 453 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7766 (ttt90) REVERT: F 455 MET cc_start: 0.8256 (ttm) cc_final: 0.7938 (mtt) REVERT: F 474 TRP cc_start: 0.8422 (m100) cc_final: 0.7356 (m100) REVERT: F 484 TYR cc_start: 0.8276 (m-80) cc_final: 0.7572 (m-10) REVERT: F 496 THR cc_start: 0.7934 (m) cc_final: 0.7655 (p) REVERT: F 499 ASP cc_start: 0.7227 (p0) cc_final: 0.6895 (p0) REVERT: F 502 GLN cc_start: 0.8290 (tp40) cc_final: 0.7979 (tp40) REVERT: F 537 TYR cc_start: 0.8596 (t80) cc_final: 0.8382 (t80) REVERT: F 541 VAL cc_start: 0.8939 (t) cc_final: 0.8643 (p) REVERT: F 544 LYS cc_start: 0.8582 (tmmt) cc_final: 0.8382 (tmmt) REVERT: F 607 LYS cc_start: 0.8058 (tptt) cc_final: 0.7584 (tptt) REVERT: F 608 ASN cc_start: 0.8612 (t0) cc_final: 0.7945 (t0) REVERT: G 67 HIS cc_start: 0.8179 (t-90) cc_final: 0.7750 (t70) REVERT: G 72 GLN cc_start: 0.6538 (mp10) cc_final: 0.6037 (mp10) REVERT: G 79 ARG cc_start: 0.7290 (ptt90) cc_final: 0.6989 (ttp-110) REVERT: G 101 SER cc_start: 0.7191 (m) cc_final: 0.6740 (t) REVERT: G 179 MET cc_start: 0.7648 (ptp) cc_final: 0.7423 (ptp) REVERT: G 255 ARG cc_start: 0.7515 (ttp80) cc_final: 0.7244 (ttp80) REVERT: G 266 GLU cc_start: 0.6864 (mp0) cc_final: 0.6525 (tp30) REVERT: G 285 ARG cc_start: 0.7299 (mtp180) cc_final: 0.7086 (ttp-110) REVERT: G 298 LEU cc_start: 0.8109 (mm) cc_final: 0.7737 (mp) REVERT: G 326 ASN cc_start: 0.7805 (m-40) cc_final: 0.7334 (m-40) REVERT: G 328 LYS cc_start: 0.8055 (mttt) cc_final: 0.7627 (mttt) REVERT: G 341 ARG cc_start: 0.7937 (ptp-110) cc_final: 0.7602 (mtm-85) REVERT: G 363 TRP cc_start: 0.7554 (t60) cc_final: 0.7111 (t60) REVERT: G 367 ILE cc_start: 0.8652 (tt) cc_final: 0.8396 (pt) REVERT: G 374 ARG cc_start: 0.8403 (ttp80) cc_final: 0.8097 (ttt180) REVERT: G 381 LEU cc_start: 0.8690 (tp) cc_final: 0.8327 (tp) REVERT: G 383 ASN cc_start: 0.7191 (m110) cc_final: 0.6776 (m110) REVERT: G 406 ARG cc_start: 0.8239 (mpp-170) cc_final: 0.7762 (mpp-170) REVERT: G 453 ARG cc_start: 0.8032 (ttt180) cc_final: 0.7813 (ttt180) REVERT: G 455 MET cc_start: 0.8445 (ttm) cc_final: 0.8143 (ttm) REVERT: G 461 GLU cc_start: 0.7322 (mt-10) cc_final: 0.6950 (mt-10) REVERT: G 467 GLN cc_start: 0.8014 (mt0) cc_final: 0.7701 (mt0) REVERT: G 474 TRP cc_start: 0.8362 (m100) cc_final: 0.7818 (m100) REVERT: G 484 TYR cc_start: 0.7862 (m-80) cc_final: 0.7519 (m-10) REVERT: G 495 ARG cc_start: 0.7690 (tmt170) cc_final: 0.7329 (tmt170) REVERT: G 510 ILE cc_start: 0.8461 (mm) cc_final: 0.8122 (mm) REVERT: G 541 VAL cc_start: 0.8950 (t) cc_final: 0.8209 (p) REVERT: G 544 LYS cc_start: 0.8605 (tmmt) cc_final: 0.8374 (tmmt) REVERT: G 584 ASP cc_start: 0.7015 (m-30) cc_final: 0.6261 (m-30) REVERT: G 607 LYS cc_start: 0.7804 (tptt) cc_final: 0.7598 (tptt) REVERT: G 608 ASN cc_start: 0.8683 (t0) cc_final: 0.8073 (t0) REVERT: H 69 ILE cc_start: 0.8531 (mm) cc_final: 0.8037 (tp) REVERT: H 72 GLN cc_start: 0.7129 (mp10) cc_final: 0.6378 (pm20) REVERT: H 128 SER cc_start: 0.7658 (t) cc_final: 0.7319 (p) REVERT: H 158 TRP cc_start: 0.8301 (t-100) cc_final: 0.7830 (t-100) REVERT: H 184 LYS cc_start: 0.8715 (mmmt) cc_final: 0.8372 (mmmt) REVERT: H 188 ASP cc_start: 0.7644 (p0) cc_final: 0.6705 (p0) REVERT: H 223 GLU cc_start: 0.7077 (tm-30) cc_final: 0.6336 (tm-30) REVERT: H 234 GLU cc_start: 0.6885 (tt0) cc_final: 0.6417 (tt0) REVERT: H 265 ARG cc_start: 0.7020 (mtt90) cc_final: 0.6753 (mtt90) REVERT: H 305 VAL cc_start: 0.8521 (t) cc_final: 0.8137 (m) REVERT: H 326 ASN cc_start: 0.7588 (m-40) cc_final: 0.7130 (m-40) REVERT: H 328 LYS cc_start: 0.8211 (mttt) cc_final: 0.7885 (mttt) REVERT: H 338 GLN cc_start: 0.7861 (tp40) cc_final: 0.7606 (tp-100) REVERT: H 341 ARG cc_start: 0.7936 (ptp-110) cc_final: 0.7297 (ptp-110) REVERT: H 350 PHE cc_start: 0.8144 (m-80) cc_final: 0.7934 (m-80) REVERT: H 367 ILE cc_start: 0.8630 (tt) cc_final: 0.8392 (pt) REVERT: H 380 GLU cc_start: 0.7830 (tt0) cc_final: 0.7487 (tt0) REVERT: H 383 ASN cc_start: 0.7645 (m-40) cc_final: 0.7350 (m-40) REVERT: H 394 ARG cc_start: 0.8478 (ttm170) cc_final: 0.8191 (mtm180) REVERT: H 427 GLU cc_start: 0.7956 (tp30) cc_final: 0.7718 (tp30) REVERT: H 432 LEU cc_start: 0.8524 (tp) cc_final: 0.8114 (mt) REVERT: H 453 ARG cc_start: 0.8223 (ttt180) cc_final: 0.7841 (ttt90) REVERT: H 464 LEU cc_start: 0.8100 (mt) cc_final: 0.7405 (mp) REVERT: H 467 GLN cc_start: 0.8136 (mt0) cc_final: 0.7239 (pm20) REVERT: H 544 LYS cc_start: 0.8619 (tmmt) cc_final: 0.8407 (tmmt) REVERT: H 608 ASN cc_start: 0.8848 (t0) cc_final: 0.8486 (t0) outliers start: 141 outliers final: 107 residues processed: 1253 average time/residue: 0.5332 time to fit residues: 1023.4558 Evaluate side-chains 1256 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1137 time to evaluate : 4.162 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 HIS Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 280 THR 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 337 ASP Chi-restraints excluded: chain A residue 364 HIS Chi-restraints excluded: chain A residue 410 LEU Chi-restraints excluded: chain A residue 411 THR Chi-restraints excluded: chain A residue 435 GLN Chi-restraints excluded: chain A residue 438 ASN 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 625 SER Chi-restraints excluded: chain B residue 67 HIS Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 240 ARG Chi-restraints excluded: chain B residue 268 ASP Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 358 THR Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 381 LEU Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 425 ILE Chi-restraints excluded: chain B residue 438 ASN 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 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 438 ASN Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 492 GLN Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 337 ASP Chi-restraints excluded: chain D residue 357 ARG Chi-restraints excluded: chain D residue 358 THR 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 438 ASN Chi-restraints excluded: chain D residue 519 GLN Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain D residue 605 VAL Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 162 ILE Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 310 ASP Chi-restraints excluded: chain E residue 337 ASP Chi-restraints excluded: chain E residue 344 GLU Chi-restraints excluded: chain E residue 364 HIS Chi-restraints excluded: chain E residue 367 ILE Chi-restraints excluded: chain E residue 384 VAL Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 438 ASN Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 554 THR Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 55 VAL Chi-restraints excluded: chain F residue 67 HIS 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 438 ASN Chi-restraints excluded: chain F residue 492 GLN Chi-restraints excluded: chain F residue 538 ILE Chi-restraints excluded: chain F residue 602 TYR Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 310 ASP Chi-restraints excluded: chain G residue 337 ASP Chi-restraints excluded: chain G residue 338 GLN Chi-restraints excluded: chain G residue 364 HIS Chi-restraints excluded: chain G residue 384 VAL Chi-restraints excluded: chain G residue 399 ASN Chi-restraints excluded: chain G residue 411 THR Chi-restraints excluded: chain G residue 438 ASN Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 468 LEU Chi-restraints excluded: chain G residue 469 ASP 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 310 ASP Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 368 VAL 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 438 ASN 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 243 optimal weight: 1.9990 chunk 157 optimal weight: 3.9990 chunk 234 optimal weight: 2.9990 chunk 118 optimal weight: 0.9990 chunk 77 optimal weight: 0.2980 chunk 76 optimal weight: 0.8980 chunk 250 optimal weight: 1.9990 chunk 267 optimal weight: 0.0570 chunk 194 optimal weight: 0.0980 chunk 36 optimal weight: 0.0980 chunk 309 optimal weight: 6.9990 overall best weight: 0.2898 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 372 GLN ** A 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 338 GLN ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 399 ASN C 492 GLN C 550 ASN D 67 HIS ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 GLN ** D 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 519 GLN E 67 HIS ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 492 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 338 GLN G 399 ASN ** G 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 535 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7250 moved from start: 0.3920 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 33757 Z= 0.169 Angle : 0.604 7.730 45697 Z= 0.306 Chirality : 0.043 0.181 5059 Planarity : 0.004 0.057 5909 Dihedral : 4.757 56.716 4526 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 14.61 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.00 % Favored : 94.93 % Rotamer: Outliers : 3.49 % Allowed : 21.60 % Favored : 74.90 % 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: -0.12 (0.14), residues: 4004 helix: 0.85 (0.13), residues: 1496 sheet: -0.31 (0.18), residues: 912 loop : -0.72 (0.17), residues: 1596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP E 158 HIS 0.019 0.001 HIS C 67 PHE 0.022 0.001 PHE E 444 TYR 0.026 0.002 TYR E 484 ARG 0.007 0.000 ARG G 240 *********************** 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 1289 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 1164 time to evaluate : 3.220 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: 0.7645 (mtm-85) cc_final: 0.7217 (mtm110) REVERT: A 67 HIS cc_start: 0.8085 (OUTLIER) cc_final: 0.7879 (t70) REVERT: A 69 ILE cc_start: 0.8456 (mm) cc_final: 0.8100 (tp) REVERT: A 79 ARG cc_start: 0.7553 (ptm-80) cc_final: 0.7338 (ptm-80) REVERT: A 130 GLU cc_start: 0.7325 (mp0) cc_final: 0.6221 (mp0) REVERT: A 152 GLU cc_start: 0.7828 (mm-30) cc_final: 0.7162 (mm-30) REVERT: A 179 MET cc_start: 0.7617 (ptp) cc_final: 0.7241 (ptp) REVERT: A 184 LYS cc_start: 0.8658 (mmmt) cc_final: 0.8087 (mmmt) REVERT: A 199 ARG cc_start: 0.7752 (mtp180) cc_final: 0.7182 (mtp180) REVERT: A 261 VAL cc_start: 0.8336 (OUTLIER) cc_final: 0.7947 (p) REVERT: A 282 THR cc_start: 0.8229 (p) cc_final: 0.7686 (p) REVERT: A 290 LEU cc_start: 0.8212 (tp) cc_final: 0.7874 (tt) REVERT: A 316 GLU cc_start: 0.6928 (mt-10) cc_final: 0.6592 (mt-10) REVERT: A 326 ASN cc_start: 0.7716 (m-40) cc_final: 0.7250 (m-40) REVERT: A 341 ARG cc_start: 0.7889 (ptp-110) cc_final: 0.7520 (mtm-85) REVERT: A 344 GLU cc_start: 0.7525 (tt0) cc_final: 0.7320 (tt0) REVERT: A 351 ASN cc_start: 0.8505 (t0) cc_final: 0.8173 (t0) REVERT: A 363 TRP cc_start: 0.7519 (t60) cc_final: 0.7050 (t60) REVERT: A 367 ILE cc_start: 0.8635 (tt) cc_final: 0.8310 (pt) REVERT: A 406 ARG cc_start: 0.8256 (mpp-170) cc_final: 0.7868 (mpp-170) REVERT: A 409 GLU cc_start: 0.8134 (mt-10) cc_final: 0.7917 (mt-10) REVERT: A 449 VAL cc_start: 0.8782 (p) cc_final: 0.8576 (t) REVERT: A 451 LEU cc_start: 0.8691 (tp) cc_final: 0.8465 (tt) REVERT: A 453 ARG cc_start: 0.8027 (ttt180) cc_final: 0.7677 (ttt-90) REVERT: A 467 GLN cc_start: 0.7951 (mt0) cc_final: 0.7545 (mp10) REVERT: A 495 ARG cc_start: 0.7637 (ttt180) cc_final: 0.7374 (tmt170) REVERT: A 502 GLN cc_start: 0.8345 (tp-100) cc_final: 0.8067 (tp-100) REVERT: A 509 ASP cc_start: 0.7767 (m-30) cc_final: 0.7456 (m-30) REVERT: A 510 ILE cc_start: 0.8556 (mm) cc_final: 0.8094 (mm) REVERT: A 544 LYS cc_start: 0.8467 (tmmt) cc_final: 0.8174 (tmmt) REVERT: A 549 ASN cc_start: 0.7719 (m-40) cc_final: 0.7410 (t0) REVERT: A 607 LYS cc_start: 0.7927 (tptt) cc_final: 0.7673 (tptt) REVERT: A 608 ASN cc_start: 0.8771 (t0) cc_final: 0.8146 (t0) REVERT: B 61 ARG cc_start: 0.7919 (mtt90) cc_final: 0.7417 (mtm110) REVERT: B 128 SER cc_start: 0.7256 (t) cc_final: 0.6911 (p) REVERT: B 158 TRP cc_start: 0.8158 (t-100) cc_final: 0.7832 (t-100) REVERT: B 184 LYS cc_start: 0.8691 (mmmt) cc_final: 0.8440 (mmmt) REVERT: B 188 ASP cc_start: 0.7865 (p0) cc_final: 0.7221 (p0) REVERT: B 198 LEU cc_start: 0.7588 (OUTLIER) cc_final: 0.7321 (pp) REVERT: B 199 ARG cc_start: 0.7583 (mtp180) cc_final: 0.6935 (mtp-110) REVERT: B 219 LEU cc_start: 0.7948 (mt) cc_final: 0.7574 (mt) REVERT: B 223 GLU cc_start: 0.7143 (tm-30) cc_final: 0.6410 (tm-30) REVERT: B 234 GLU cc_start: 0.6612 (tt0) cc_final: 0.6300 (tt0) REVERT: B 240 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.7258 (ttp-110) REVERT: B 255 ARG cc_start: 0.7600 (ttp80) cc_final: 0.7089 (ttp80) REVERT: B 290 LEU cc_start: 0.8176 (tp) cc_final: 0.7808 (tt) REVERT: B 305 VAL cc_start: 0.8578 (t) cc_final: 0.8278 (m) REVERT: B 324 LYS cc_start: 0.8389 (mttt) cc_final: 0.8074 (mttt) REVERT: B 326 ASN cc_start: 0.7572 (m-40) cc_final: 0.7144 (m-40) REVERT: B 329 ARG cc_start: 0.8109 (ptt180) cc_final: 0.6319 (ptt90) REVERT: B 341 ARG cc_start: 0.8297 (mtm-85) cc_final: 0.8065 (mtm-85) REVERT: B 344 GLU cc_start: 0.7291 (tt0) cc_final: 0.7058 (tt0) REVERT: B 427 GLU cc_start: 0.8011 (tp30) cc_final: 0.7081 (tp30) REVERT: B 431 ASP cc_start: 0.7953 (t0) cc_final: 0.7476 (t0) REVERT: B 432 LEU cc_start: 0.8269 (tp) cc_final: 0.7877 (tp) REVERT: B 441 TRP cc_start: 0.7059 (OUTLIER) cc_final: 0.6561 (t60) REVERT: B 453 ARG cc_start: 0.8177 (ttt180) cc_final: 0.7858 (ttt-90) REVERT: B 458 GLN cc_start: 0.8038 (mt0) cc_final: 0.7249 (mt0) REVERT: B 474 TRP cc_start: 0.8587 (m100) cc_final: 0.7523 (m100) REVERT: B 509 ASP cc_start: 0.7436 (m-30) cc_final: 0.6851 (m-30) REVERT: B 537 TYR cc_start: 0.8614 (t80) cc_final: 0.8201 (t80) REVERT: B 608 ASN cc_start: 0.8705 (t0) cc_final: 0.8305 (t0) REVERT: C 61 ARG cc_start: 0.7629 (mtm-85) cc_final: 0.7361 (mtm110) REVERT: C 69 ILE cc_start: 0.8085 (mm) cc_final: 0.7828 (tp) REVERT: C 101 SER cc_start: 0.7484 (m) cc_final: 0.6969 (t) REVERT: C 158 TRP cc_start: 0.8174 (t-100) cc_final: 0.7892 (t-100) REVERT: C 179 MET cc_start: 0.7646 (ptp) cc_final: 0.7273 (ptp) REVERT: C 184 LYS cc_start: 0.8857 (mmmt) cc_final: 0.8344 (mmmt) REVERT: C 199 ARG cc_start: 0.7585 (mtp180) cc_final: 0.6855 (mtp-110) REVERT: C 304 ILE cc_start: 0.7366 (mt) cc_final: 0.7104 (mt) REVERT: C 310 ASP cc_start: 0.6798 (p0) cc_final: 0.6533 (p0) REVERT: C 311 ASP cc_start: 0.6873 (t0) cc_final: 0.6631 (t0) REVERT: C 326 ASN cc_start: 0.7712 (m-40) cc_final: 0.7288 (m-40) REVERT: C 328 LYS cc_start: 0.8079 (mttt) cc_final: 0.7709 (mttt) REVERT: C 329 ARG cc_start: 0.7811 (ptt180) cc_final: 0.5739 (ptm-80) REVERT: C 338 GLN cc_start: 0.7845 (tm-30) cc_final: 0.7581 (tm-30) REVERT: C 363 TRP cc_start: 0.7430 (t60) cc_final: 0.7017 (t60) REVERT: C 367 ILE cc_start: 0.8573 (tt) cc_final: 0.8306 (pt) REVERT: C 374 ARG cc_start: 0.8343 (ttp80) cc_final: 0.8052 (ttt180) REVERT: C 383 ASN cc_start: 0.7040 (m110) cc_final: 0.6805 (m-40) REVERT: C 406 ARG cc_start: 0.8090 (mpp-170) cc_final: 0.7778 (mtm-85) REVERT: C 435 GLN cc_start: 0.7628 (mp10) cc_final: 0.7395 (mm-40) REVERT: C 453 ARG cc_start: 0.8222 (ttp80) cc_final: 0.7888 (ttt180) REVERT: C 465 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7508 (pm20) REVERT: C 474 TRP cc_start: 0.8385 (m100) cc_final: 0.7678 (m100) REVERT: C 502 GLN cc_start: 0.8310 (tp-100) cc_final: 0.7754 (tp-100) REVERT: C 510 ILE cc_start: 0.8463 (mm) cc_final: 0.8127 (mm) REVERT: C 554 THR cc_start: 0.7989 (m) cc_final: 0.7719 (t) REVERT: C 584 ASP cc_start: 0.6783 (m-30) cc_final: 0.6260 (m-30) REVERT: C 607 LYS cc_start: 0.7815 (tptt) cc_final: 0.7523 (tptt) REVERT: C 608 ASN cc_start: 0.8631 (t0) cc_final: 0.8049 (t0) REVERT: C 625 SER cc_start: 0.8522 (p) cc_final: 0.8209 (t) REVERT: D 61 ARG cc_start: 0.7974 (mtm110) cc_final: 0.7334 (mtm110) REVERT: D 67 HIS cc_start: 0.7824 (t-90) cc_final: 0.7526 (t70) REVERT: D 79 ARG cc_start: 0.7392 (ptt90) cc_final: 0.6904 (ptt90) REVERT: D 158 TRP cc_start: 0.8343 (t-100) cc_final: 0.7850 (t-100) REVERT: D 160 ARG cc_start: 0.6842 (tpt90) cc_final: 0.6616 (tpt90) REVERT: D 199 ARG cc_start: 0.7707 (mtp180) cc_final: 0.7126 (mtp85) REVERT: D 223 GLU cc_start: 0.7036 (tm-30) cc_final: 0.6300 (tm-30) REVERT: D 234 GLU cc_start: 0.6643 (tt0) cc_final: 0.6371 (tt0) REVERT: D 240 ARG cc_start: 0.7947 (ttp-110) cc_final: 0.7615 (ttp80) REVERT: D 290 LEU cc_start: 0.8368 (tp) cc_final: 0.8153 (tp) REVERT: D 305 VAL cc_start: 0.8564 (t) cc_final: 0.8099 (p) REVERT: D 321 PHE cc_start: 0.7952 (m-10) cc_final: 0.7737 (m-10) REVERT: D 326 ASN cc_start: 0.7548 (m-40) cc_final: 0.7106 (m-40) REVERT: D 347 ASN cc_start: 0.7663 (m-40) cc_final: 0.7329 (m-40) REVERT: D 367 ILE cc_start: 0.8671 (tt) cc_final: 0.8456 (pt) REVERT: D 383 ASN cc_start: 0.7739 (m110) cc_final: 0.7211 (m110) REVERT: D 400 ARG cc_start: 0.7425 (ptp-170) cc_final: 0.7142 (ttp80) REVERT: D 406 ARG cc_start: 0.8161 (mpp-170) cc_final: 0.7445 (mpt180) REVERT: D 425 ILE cc_start: 0.7208 (tp) cc_final: 0.6841 (tp) REVERT: D 431 ASP cc_start: 0.8265 (t0) cc_final: 0.7602 (t0) REVERT: D 432 LEU cc_start: 0.8577 (tp) cc_final: 0.8266 (mt) REVERT: D 453 ARG cc_start: 0.8117 (ttt180) cc_final: 0.7734 (ttt90) REVERT: D 455 MET cc_start: 0.8168 (ttm) cc_final: 0.7879 (ttm) REVERT: D 467 GLN cc_start: 0.8113 (mt0) cc_final: 0.7749 (pt0) REVERT: D 484 TYR cc_start: 0.8158 (m-80) cc_final: 0.7766 (m-10) REVERT: D 495 ARG cc_start: 0.7769 (ttt180) cc_final: 0.7323 (tmt170) REVERT: D 499 ASP cc_start: 0.7264 (p0) cc_final: 0.6999 (p0) REVERT: D 509 ASP cc_start: 0.7639 (m-30) cc_final: 0.7395 (m-30) REVERT: D 551 CYS cc_start: 0.7876 (t) cc_final: 0.7495 (p) REVERT: D 608 ASN cc_start: 0.8660 (t0) cc_final: 0.8189 (t0) REVERT: E 69 ILE cc_start: 0.8718 (mm) cc_final: 0.8439 (tp) REVERT: E 72 GLN cc_start: 0.7222 (mp10) cc_final: 0.6852 (mp10) REVERT: E 79 ARG cc_start: 0.7541 (ptt90) cc_final: 0.7075 (ptm-80) REVERT: E 101 SER cc_start: 0.7393 (m) cc_final: 0.7052 (t) REVERT: E 179 MET cc_start: 0.7683 (ptp) cc_final: 0.7255 (ptp) REVERT: E 184 LYS cc_start: 0.8922 (mmmt) cc_final: 0.8625 (mmmt) REVERT: E 199 ARG cc_start: 0.7678 (mtp180) cc_final: 0.7176 (mtp180) REVERT: E 240 ARG cc_start: 0.7616 (OUTLIER) cc_final: 0.7240 (ptt180) REVERT: E 316 GLU cc_start: 0.7108 (mm-30) cc_final: 0.6815 (mm-30) REVERT: E 326 ASN cc_start: 0.7638 (m-40) cc_final: 0.7165 (m-40) REVERT: E 328 LYS cc_start: 0.7975 (mttt) cc_final: 0.7545 (mttt) REVERT: E 329 ARG cc_start: 0.7767 (ptt180) cc_final: 0.5835 (ptm-80) REVERT: E 338 GLN cc_start: 0.7811 (tp40) cc_final: 0.7481 (tp-100) REVERT: E 351 ASN cc_start: 0.8332 (t0) cc_final: 0.7973 (t0) REVERT: E 363 TRP cc_start: 0.7506 (t60) cc_final: 0.7112 (t60) REVERT: E 383 ASN cc_start: 0.6926 (m110) cc_final: 0.6671 (m110) REVERT: E 400 ARG cc_start: 0.7477 (ptp-170) cc_final: 0.7172 (ttp80) REVERT: E 406 ARG cc_start: 0.8086 (mpp-170) cc_final: 0.7647 (mpp-170) REVERT: E 438 ASN cc_start: 0.8770 (OUTLIER) cc_final: 0.8482 (m-40) REVERT: E 441 TRP cc_start: 0.7059 (OUTLIER) cc_final: 0.6571 (t-100) REVERT: E 453 ARG cc_start: 0.7981 (ttt180) cc_final: 0.7645 (ttt90) REVERT: E 455 MET cc_start: 0.8109 (ttm) cc_final: 0.7488 (ttm) REVERT: E 458 GLN cc_start: 0.8030 (mt0) cc_final: 0.7826 (mt0) REVERT: E 467 GLN cc_start: 0.8025 (mt0) cc_final: 0.7810 (mt0) REVERT: E 470 LYS cc_start: 0.8122 (mttt) cc_final: 0.7894 (mttt) REVERT: E 474 TRP cc_start: 0.8345 (m100) cc_final: 0.7652 (m100) REVERT: E 495 ARG cc_start: 0.7635 (tmt170) cc_final: 0.7350 (tmt-80) REVERT: E 502 GLN cc_start: 0.8325 (tp-100) cc_final: 0.7949 (tp40) REVERT: E 509 ASP cc_start: 0.7952 (m-30) cc_final: 0.7523 (m-30) REVERT: E 510 ILE cc_start: 0.8394 (mm) cc_final: 0.8113 (mm) REVERT: E 544 LYS cc_start: 0.8545 (tmmt) cc_final: 0.8294 (tmmt) REVERT: E 551 CYS cc_start: 0.8212 (t) cc_final: 0.7741 (p) REVERT: E 607 LYS cc_start: 0.7737 (tptt) cc_final: 0.7422 (tptt) REVERT: E 608 ASN cc_start: 0.8652 (t0) cc_final: 0.8050 (t0) REVERT: F 72 GLN cc_start: 0.6843 (mp10) cc_final: 0.6310 (mp10) REVERT: F 79 ARG cc_start: 0.7380 (ptt90) cc_final: 0.6758 (ttp-110) REVERT: F 199 ARG cc_start: 0.7715 (mtp180) cc_final: 0.7493 (mtp180) REVERT: F 240 ARG cc_start: 0.7829 (ttp-110) cc_final: 0.7508 (ttm110) REVERT: F 255 ARG cc_start: 0.7607 (ttp80) cc_final: 0.7201 (ttp80) REVERT: F 305 VAL cc_start: 0.8538 (t) cc_final: 0.8146 (p) REVERT: F 326 ASN cc_start: 0.7642 (m-40) cc_final: 0.7162 (m-40) REVERT: F 328 LYS cc_start: 0.8268 (mttt) cc_final: 0.7834 (mttt) REVERT: F 338 GLN cc_start: 0.7667 (tp-100) cc_final: 0.7334 (tp-100) REVERT: F 344 GLU cc_start: 0.7528 (tt0) cc_final: 0.7201 (tp30) REVERT: F 347 ASN cc_start: 0.7761 (m-40) cc_final: 0.7356 (m-40) REVERT: F 363 TRP cc_start: 0.7277 (t60) cc_final: 0.6993 (t60) REVERT: F 374 ARG cc_start: 0.8017 (ttt180) cc_final: 0.7663 (ttt-90) REVERT: F 383 ASN cc_start: 0.7413 (m110) cc_final: 0.6995 (m110) REVERT: F 406 ARG cc_start: 0.8072 (mpp-170) cc_final: 0.7455 (mpp-170) REVERT: F 453 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7747 (ttt90) REVERT: F 455 MET cc_start: 0.8182 (ttm) cc_final: 0.7840 (mtt) REVERT: F 474 TRP cc_start: 0.8383 (m100) cc_final: 0.7341 (m100) REVERT: F 484 TYR cc_start: 0.8229 (m-80) cc_final: 0.7741 (m-10) REVERT: F 496 THR cc_start: 0.7960 (m) cc_final: 0.7666 (p) REVERT: F 499 ASP cc_start: 0.7224 (p0) cc_final: 0.6892 (p0) REVERT: F 502 GLN cc_start: 0.8267 (tp40) cc_final: 0.7965 (tp40) REVERT: F 537 TYR cc_start: 0.8550 (t80) cc_final: 0.8338 (t80) REVERT: F 541 VAL cc_start: 0.8934 (t) cc_final: 0.8642 (p) REVERT: F 607 LYS cc_start: 0.8012 (tptt) cc_final: 0.7510 (tptt) REVERT: F 608 ASN cc_start: 0.8602 (t0) cc_final: 0.7942 (t0) REVERT: G 67 HIS cc_start: 0.8159 (t-90) cc_final: 0.7764 (t70) REVERT: G 72 GLN cc_start: 0.6520 (mp10) cc_final: 0.6295 (mp10) REVERT: G 75 HIS cc_start: 0.7632 (m-70) cc_final: 0.7426 (m170) REVERT: G 101 SER cc_start: 0.7113 (m) cc_final: 0.6806 (t) REVERT: G 113 CYS cc_start: 0.7413 (t) cc_final: 0.7129 (t) REVERT: G 119 GLU cc_start: 0.6876 (pm20) cc_final: 0.5968 (pm20) REVERT: G 179 MET cc_start: 0.7652 (ptp) cc_final: 0.7394 (ptp) REVERT: G 240 ARG cc_start: 0.7751 (ttp-110) cc_final: 0.7489 (ttp80) REVERT: G 255 ARG cc_start: 0.7507 (ttp80) cc_final: 0.7237 (ttp80) REVERT: G 298 LEU cc_start: 0.8140 (mm) cc_final: 0.7720 (mp) REVERT: G 310 ASP cc_start: 0.6528 (OUTLIER) cc_final: 0.6172 (m-30) REVERT: G 326 ASN cc_start: 0.7795 (m-40) cc_final: 0.7288 (m-40) REVERT: G 328 LYS cc_start: 0.8039 (mttt) cc_final: 0.7592 (mttt) REVERT: G 363 TRP cc_start: 0.7521 (t60) cc_final: 0.7066 (t60) REVERT: G 367 ILE cc_start: 0.8615 (tt) cc_final: 0.8355 (pt) REVERT: G 374 ARG cc_start: 0.8402 (ttp80) cc_final: 0.8095 (ttt180) REVERT: G 381 LEU cc_start: 0.8644 (tp) cc_final: 0.8257 (tp) REVERT: G 383 ASN cc_start: 0.7040 (m110) cc_final: 0.6648 (m110) REVERT: G 406 ARG cc_start: 0.8222 (mpp-170) cc_final: 0.7720 (mpp-170) REVERT: G 453 ARG cc_start: 0.8052 (ttt180) cc_final: 0.7843 (ttt180) REVERT: G 455 MET cc_start: 0.8434 (ttm) cc_final: 0.8136 (ttm) REVERT: G 461 GLU cc_start: 0.7315 (mt-10) cc_final: 0.6917 (mt-10) REVERT: G 467 GLN cc_start: 0.8017 (mt0) cc_final: 0.7692 (mt0) REVERT: G 474 TRP cc_start: 0.8360 (m100) cc_final: 0.7848 (m100) REVERT: G 479 GLU cc_start: 0.6865 (tt0) cc_final: 0.6662 (tt0) REVERT: G 484 TYR cc_start: 0.7803 (m-80) cc_final: 0.7496 (m-10) REVERT: G 495 ARG cc_start: 0.7736 (tmt170) cc_final: 0.7338 (tmt170) REVERT: G 510 ILE cc_start: 0.8469 (mm) cc_final: 0.8152 (mm) REVERT: G 541 VAL cc_start: 0.8942 (t) cc_final: 0.8205 (p) REVERT: G 544 LYS cc_start: 0.8591 (tmmt) cc_final: 0.8366 (tmmt) REVERT: G 584 ASP cc_start: 0.7009 (m-30) cc_final: 0.6755 (m-30) REVERT: G 608 ASN cc_start: 0.8651 (t0) cc_final: 0.8138 (t0) REVERT: H 69 ILE cc_start: 0.8509 (mm) cc_final: 0.8035 (tp) REVERT: H 72 GLN cc_start: 0.7171 (mp10) cc_final: 0.6584 (pm20) REVERT: H 128 SER cc_start: 0.7605 (t) cc_final: 0.7247 (p) REVERT: H 158 TRP cc_start: 0.8279 (t-100) cc_final: 0.7935 (t-100) REVERT: H 166 GLU cc_start: 0.7742 (mt-10) cc_final: 0.7422 (mp0) REVERT: H 184 LYS cc_start: 0.8717 (mmmt) cc_final: 0.8371 (mmmt) REVERT: H 188 ASP cc_start: 0.7565 (p0) cc_final: 0.6916 (p0) REVERT: H 223 GLU cc_start: 0.7071 (tm-30) cc_final: 0.6315 (tm-30) REVERT: H 234 GLU cc_start: 0.6866 (tt0) cc_final: 0.6406 (tt0) REVERT: H 240 ARG cc_start: 0.7260 (ptp90) cc_final: 0.6780 (ttp80) REVERT: H 265 ARG cc_start: 0.6996 (mtt90) cc_final: 0.6781 (mtt90) REVERT: H 305 VAL cc_start: 0.8522 (t) cc_final: 0.8137 (m) REVERT: H 326 ASN cc_start: 0.7584 (m-40) cc_final: 0.7102 (m-40) REVERT: H 328 LYS cc_start: 0.8210 (mttt) cc_final: 0.7885 (mttt) REVERT: H 338 GLN cc_start: 0.7825 (tp40) cc_final: 0.7595 (tp-100) REVERT: H 341 ARG cc_start: 0.7926 (ptp-110) cc_final: 0.7275 (ptp-110) REVERT: H 350 PHE cc_start: 0.8130 (m-80) cc_final: 0.7917 (m-80) REVERT: H 367 ILE cc_start: 0.8597 (tt) cc_final: 0.8335 (pt) REVERT: H 380 GLU cc_start: 0.7822 (tt0) cc_final: 0.7466 (tt0) REVERT: H 383 ASN cc_start: 0.7551 (m-40) cc_final: 0.7234 (m-40) REVERT: H 427 GLU cc_start: 0.7980 (tp30) cc_final: 0.7741 (tp30) REVERT: H 432 LEU cc_start: 0.8408 (tp) cc_final: 0.8010 (mt) REVERT: H 453 ARG cc_start: 0.8210 (ttt180) cc_final: 0.7885 (ttt90) REVERT: H 464 LEU cc_start: 0.8059 (mt) cc_final: 0.7362 (mp) REVERT: H 467 GLN cc_start: 0.8125 (mt0) cc_final: 0.7250 (pm20) REVERT: H 474 TRP cc_start: 0.8500 (m100) cc_final: 0.7451 (m100) REVERT: H 509 ASP cc_start: 0.7717 (m-30) cc_final: 0.7423 (m-30) REVERT: H 608 ASN cc_start: 0.8851 (t0) cc_final: 0.8506 (t0) outliers start: 125 outliers final: 102 residues processed: 1236 average time/residue: 0.5060 time to fit residues: 947.4156 Evaluate side-chains 1233 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 1121 time to evaluate : 4.109 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 HIS Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 280 THR 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 438 ASN 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 240 ARG Chi-restraints excluded: chain B residue 268 ASP Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 358 THR Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 381 LEU Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 425 ILE Chi-restraints excluded: chain B residue 438 ASN Chi-restraints excluded: chain B residue 441 TRP Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain C residue 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 411 THR Chi-restraints excluded: chain C residue 438 ASN Chi-restraints excluded: chain C residue 441 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 492 GLN Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain D residue 238 ILE Chi-restraints excluded: chain D residue 261 VAL Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 337 ASP Chi-restraints excluded: chain D residue 357 ARG Chi-restraints excluded: chain D residue 358 THR 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 438 ASN Chi-restraints excluded: chain D residue 519 GLN Chi-restraints excluded: chain D residue 602 TYR Chi-restraints excluded: chain D residue 605 VAL Chi-restraints excluded: chain E residue 55 VAL Chi-restraints excluded: chain E residue 162 ILE Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 240 ARG Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 310 ASP Chi-restraints excluded: chain E residue 337 ASP 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 438 ASN Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 554 THR Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 67 HIS 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 438 ASN 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 G residue 55 VAL Chi-restraints excluded: chain G residue 310 ASP Chi-restraints excluded: chain G residue 337 ASP 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 438 ASN Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 468 LEU Chi-restraints excluded: chain G residue 469 ASP 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 325 LEU Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 368 VAL 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 438 ASN 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 357 optimal weight: 3.9990 chunk 376 optimal weight: 0.9990 chunk 343 optimal weight: 2.9990 chunk 366 optimal weight: 0.7980 chunk 220 optimal weight: 0.8980 chunk 159 optimal weight: 6.9990 chunk 287 optimal weight: 0.6980 chunk 112 optimal weight: 0.0980 chunk 331 optimal weight: 0.1980 chunk 346 optimal weight: 0.6980 chunk 365 optimal weight: 3.9990 overall best weight: 0.4980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 383 ASN A 399 ASN ** A 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 338 GLN B 383 ASN ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 549 ASN C 67 HIS ** C 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 492 GLN ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 67 HIS E 535 GLN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 458 GLN F 467 GLN F 492 GLN F 535 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 338 GLN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7260 moved from start: 0.4003 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 33757 Z= 0.191 Angle : 0.620 7.755 45697 Z= 0.315 Chirality : 0.043 0.182 5059 Planarity : 0.004 0.061 5909 Dihedral : 4.766 54.848 4526 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 15.54 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.14 % Favored : 94.83 % Rotamer: Outliers : 3.44 % Allowed : 22.11 % Favored : 74.46 % 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: -0.10 (0.14), residues: 4004 helix: 0.87 (0.13), residues: 1495 sheet: -0.30 (0.18), residues: 912 loop : -0.70 (0.17), residues: 1597 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.001 TRP E 158 HIS 0.005 0.001 HIS H 405 PHE 0.019 0.001 PHE C 444 TYR 0.024 0.002 TYR F 508 ARG 0.007 0.000 ARG F 341 *********************** 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 1254 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 1131 time to evaluate : 3.796 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: 0.7714 (mtm-85) cc_final: 0.7321 (mtm110) REVERT: A 69 ILE cc_start: 0.8466 (mm) cc_final: 0.8100 (tp) REVERT: A 79 ARG cc_start: 0.7536 (ptm-80) cc_final: 0.7301 (ptm-80) REVERT: A 114 MET cc_start: 0.8160 (mmt) cc_final: 0.7798 (mmt) REVERT: A 130 GLU cc_start: 0.7315 (mp0) cc_final: 0.6251 (mp0) REVERT: A 152 GLU cc_start: 0.7823 (mm-30) cc_final: 0.7138 (mm-30) REVERT: A 179 MET cc_start: 0.7616 (ptp) cc_final: 0.7255 (ptp) REVERT: A 184 LYS cc_start: 0.8665 (mmmt) cc_final: 0.8086 (mmmt) REVERT: A 199 ARG cc_start: 0.7765 (mtp180) cc_final: 0.7198 (mtp180) REVERT: A 261 VAL cc_start: 0.8337 (OUTLIER) cc_final: 0.7978 (p) REVERT: A 316 GLU cc_start: 0.6948 (mt-10) cc_final: 0.6612 (mt-10) REVERT: A 326 ASN cc_start: 0.7735 (m-40) cc_final: 0.7266 (m-40) REVERT: A 341 ARG cc_start: 0.7864 (ptp-110) cc_final: 0.7418 (mtm-85) REVERT: A 351 ASN cc_start: 0.8514 (t0) cc_final: 0.8187 (t0) REVERT: A 363 TRP cc_start: 0.7556 (t60) cc_final: 0.7079 (t60) REVERT: A 367 ILE cc_start: 0.8523 (tt) cc_final: 0.8273 (pt) REVERT: A 383 ASN cc_start: 0.6816 (m-40) cc_final: 0.6495 (m-40) REVERT: A 394 ARG cc_start: 0.8308 (mtm-85) cc_final: 0.8004 (mtm-85) REVERT: A 406 ARG cc_start: 0.8260 (mpp-170) cc_final: 0.7853 (mpp-170) REVERT: A 449 VAL cc_start: 0.8798 (p) cc_final: 0.8579 (t) REVERT: A 451 LEU cc_start: 0.8697 (tp) cc_final: 0.8468 (tt) REVERT: A 467 GLN cc_start: 0.7971 (mt0) cc_final: 0.7553 (mp10) REVERT: A 495 ARG cc_start: 0.7610 (ttt180) cc_final: 0.7340 (tmt170) REVERT: A 502 GLN cc_start: 0.8371 (tp-100) cc_final: 0.8065 (tp-100) REVERT: A 509 ASP cc_start: 0.7896 (m-30) cc_final: 0.7544 (m-30) REVERT: A 510 ILE cc_start: 0.8607 (mm) cc_final: 0.8158 (mm) REVERT: A 544 LYS cc_start: 0.8428 (tmmt) cc_final: 0.8151 (tmmt) REVERT: A 549 ASN cc_start: 0.7720 (m-40) cc_final: 0.7421 (t0) REVERT: A 607 LYS cc_start: 0.7902 (tptt) cc_final: 0.7633 (tptt) REVERT: A 608 ASN cc_start: 0.8738 (t0) cc_final: 0.8182 (t0) REVERT: B 61 ARG cc_start: 0.7939 (mtt90) cc_final: 0.7413 (mtm110) REVERT: B 128 SER cc_start: 0.7259 (t) cc_final: 0.6924 (p) REVERT: B 158 TRP cc_start: 0.8171 (t-100) cc_final: 0.7852 (t-100) REVERT: B 184 LYS cc_start: 0.8690 (mmmt) cc_final: 0.8442 (mmmt) REVERT: B 188 ASP cc_start: 0.7916 (p0) cc_final: 0.7206 (p0) REVERT: B 198 LEU cc_start: 0.7630 (OUTLIER) cc_final: 0.7349 (pp) REVERT: B 199 ARG cc_start: 0.7590 (mtp180) cc_final: 0.6935 (mtp-110) REVERT: B 219 LEU cc_start: 0.7903 (mt) cc_final: 0.7554 (mt) REVERT: B 223 GLU cc_start: 0.7146 (tm-30) cc_final: 0.6437 (tm-30) REVERT: B 234 GLU cc_start: 0.6618 (tt0) cc_final: 0.6309 (tt0) REVERT: B 240 ARG cc_start: 0.7612 (OUTLIER) cc_final: 0.7332 (ttp-110) REVERT: B 255 ARG cc_start: 0.7604 (ttp80) cc_final: 0.7097 (ttp80) REVERT: B 290 LEU cc_start: 0.8244 (tp) cc_final: 0.7824 (tt) REVERT: B 305 VAL cc_start: 0.8596 (t) cc_final: 0.8257 (m) REVERT: B 324 LYS cc_start: 0.8404 (mttt) cc_final: 0.8112 (mttt) REVERT: B 326 ASN cc_start: 0.7578 (m-40) cc_final: 0.7150 (m-40) REVERT: B 329 ARG cc_start: 0.8117 (ptt180) cc_final: 0.6240 (ptt180) REVERT: B 341 ARG cc_start: 0.8308 (mtm-85) cc_final: 0.8066 (mtm-85) REVERT: B 344 GLU cc_start: 0.7315 (tt0) cc_final: 0.7093 (tt0) REVERT: B 383 ASN cc_start: 0.7667 (m-40) cc_final: 0.7303 (m-40) REVERT: B 427 GLU cc_start: 0.7960 (tp30) cc_final: 0.7232 (tp30) REVERT: B 431 ASP cc_start: 0.7968 (t0) cc_final: 0.7274 (t0) REVERT: B 432 LEU cc_start: 0.8261 (tp) cc_final: 0.7851 (tp) REVERT: B 435 GLN cc_start: 0.7684 (mm-40) cc_final: 0.7340 (mm-40) REVERT: B 453 ARG cc_start: 0.8171 (ttt180) cc_final: 0.7833 (ttt-90) REVERT: B 458 GLN cc_start: 0.8105 (mt0) cc_final: 0.7167 (mt0) REVERT: B 467 GLN cc_start: 0.8405 (pt0) cc_final: 0.7647 (pm20) REVERT: B 474 TRP cc_start: 0.8588 (m100) cc_final: 0.7513 (m100) REVERT: B 484 TYR cc_start: 0.8186 (m-80) cc_final: 0.7776 (m-10) REVERT: B 509 ASP cc_start: 0.7440 (m-30) cc_final: 0.6939 (m-30) REVERT: B 537 TYR cc_start: 0.8555 (t80) cc_final: 0.8308 (t80) REVERT: B 608 ASN cc_start: 0.8696 (t0) cc_final: 0.8263 (t0) REVERT: C 69 ILE cc_start: 0.8288 (mm) cc_final: 0.8076 (tp) REVERT: C 101 SER cc_start: 0.7524 (m) cc_final: 0.7003 (t) REVERT: C 158 TRP cc_start: 0.8160 (t-100) cc_final: 0.7830 (t-100) REVERT: C 166 GLU cc_start: 0.8296 (mt-10) cc_final: 0.7679 (mp0) REVERT: C 179 MET cc_start: 0.7644 (ptp) cc_final: 0.7264 (ptp) REVERT: C 184 LYS cc_start: 0.8854 (mmmt) cc_final: 0.8331 (mmmt) REVERT: C 199 ARG cc_start: 0.7554 (mtp180) cc_final: 0.6792 (mtp-110) REVERT: C 310 ASP cc_start: 0.6808 (p0) cc_final: 0.6562 (p0) REVERT: C 326 ASN cc_start: 0.7727 (m-40) cc_final: 0.7269 (m-40) REVERT: C 328 LYS cc_start: 0.8104 (mttt) cc_final: 0.7707 (mttt) REVERT: C 338 GLN cc_start: 0.7837 (tm-30) cc_final: 0.7617 (tm-30) REVERT: C 363 TRP cc_start: 0.7458 (t60) cc_final: 0.7043 (t60) REVERT: C 367 ILE cc_start: 0.8587 (tt) cc_final: 0.8321 (pt) REVERT: C 374 ARG cc_start: 0.8355 (ttp80) cc_final: 0.8027 (ttt180) REVERT: C 383 ASN cc_start: 0.7003 (m110) cc_final: 0.6748 (m-40) REVERT: C 406 ARG cc_start: 0.8100 (mpp-170) cc_final: 0.7772 (mtm-85) REVERT: C 431 ASP cc_start: 0.8397 (t0) cc_final: 0.8077 (t0) REVERT: C 435 GLN cc_start: 0.7583 (mp10) cc_final: 0.7301 (mp10) REVERT: C 453 ARG cc_start: 0.8232 (ttp80) cc_final: 0.7927 (ttt90) REVERT: C 455 MET cc_start: 0.8491 (ttm) cc_final: 0.8229 (ttm) REVERT: C 465 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7479 (pm20) REVERT: C 484 TYR cc_start: 0.7783 (m-10) cc_final: 0.7565 (m-10) REVERT: C 492 GLN cc_start: 0.7535 (OUTLIER) cc_final: 0.6969 (tt0) REVERT: C 502 GLN cc_start: 0.8338 (tp-100) cc_final: 0.7823 (tp-100) REVERT: C 510 ILE cc_start: 0.8473 (mm) cc_final: 0.8096 (mm) REVERT: C 514 ILE cc_start: 0.7877 (mm) cc_final: 0.7640 (mm) REVERT: C 554 THR cc_start: 0.7976 (m) cc_final: 0.7563 (t) REVERT: C 584 ASP cc_start: 0.6995 (m-30) cc_final: 0.6420 (m-30) REVERT: C 607 LYS cc_start: 0.7795 (tptt) cc_final: 0.7501 (tptt) REVERT: C 608 ASN cc_start: 0.8665 (t0) cc_final: 0.8100 (t0) REVERT: C 625 SER cc_start: 0.8512 (p) cc_final: 0.8204 (t) REVERT: D 61 ARG cc_start: 0.7984 (mtm110) cc_final: 0.7345 (mtm110) REVERT: D 69 ILE cc_start: 0.8448 (mm) cc_final: 0.8076 (tp) REVERT: D 79 ARG cc_start: 0.7377 (ptt90) cc_final: 0.6908 (ptt90) REVERT: D 158 TRP cc_start: 0.8337 (t-100) cc_final: 0.7842 (t-100) REVERT: D 160 ARG cc_start: 0.6919 (tpt90) cc_final: 0.6710 (tpt90) REVERT: D 199 ARG cc_start: 0.7727 (mtp180) cc_final: 0.7145 (mtp85) REVERT: D 223 GLU cc_start: 0.7002 (tm-30) cc_final: 0.6317 (tm-30) REVERT: D 234 GLU cc_start: 0.6649 (tt0) cc_final: 0.6382 (tt0) REVERT: D 240 ARG cc_start: 0.7934 (ttp-110) cc_final: 0.7581 (ttp80) REVERT: D 321 PHE cc_start: 0.7994 (m-10) cc_final: 0.7766 (m-10) REVERT: D 326 ASN cc_start: 0.7556 (m-40) cc_final: 0.7120 (m-40) REVERT: D 347 ASN cc_start: 0.7664 (m-40) cc_final: 0.7330 (m-40) REVERT: D 367 ILE cc_start: 0.8703 (tt) cc_final: 0.8439 (pt) REVERT: D 383 ASN cc_start: 0.7749 (m110) cc_final: 0.7221 (m110) REVERT: D 406 ARG cc_start: 0.8151 (mpp-170) cc_final: 0.7395 (mpt180) REVERT: D 425 ILE cc_start: 0.7194 (tp) cc_final: 0.6837 (tp) REVERT: D 431 ASP cc_start: 0.8259 (t0) cc_final: 0.7546 (t0) REVERT: D 432 LEU cc_start: 0.8578 (tp) cc_final: 0.8252 (mt) REVERT: D 453 ARG cc_start: 0.8121 (ttt180) cc_final: 0.7745 (ttt90) REVERT: D 467 GLN cc_start: 0.8114 (mt0) cc_final: 0.7803 (pt0) REVERT: D 484 TYR cc_start: 0.8185 (m-80) cc_final: 0.7781 (m-10) REVERT: D 495 ARG cc_start: 0.7792 (ttt180) cc_final: 0.7193 (tmt170) REVERT: D 499 ASP cc_start: 0.7300 (p0) cc_final: 0.7029 (p0) REVERT: D 509 ASP cc_start: 0.7648 (m-30) cc_final: 0.7430 (m-30) REVERT: D 551 CYS cc_start: 0.7908 (t) cc_final: 0.7520 (p) REVERT: D 608 ASN cc_start: 0.8644 (t0) cc_final: 0.8205 (t0) REVERT: E 69 ILE cc_start: 0.8637 (mm) cc_final: 0.8362 (tp) REVERT: E 79 ARG cc_start: 0.7522 (ptt90) cc_final: 0.7152 (ptm-80) REVERT: E 101 SER cc_start: 0.7473 (m) cc_final: 0.7176 (p) REVERT: E 158 TRP cc_start: 0.8400 (t-100) cc_final: 0.8189 (t-100) REVERT: E 170 GLN cc_start: 0.8196 (tm-30) cc_final: 0.7574 (pp30) REVERT: E 179 MET cc_start: 0.7684 (ptp) cc_final: 0.7257 (ptp) REVERT: E 184 LYS cc_start: 0.8938 (mmmt) cc_final: 0.8637 (mmmt) REVERT: E 199 ARG cc_start: 0.7675 (mtp180) cc_final: 0.7180 (mtp180) REVERT: E 240 ARG cc_start: 0.7653 (OUTLIER) cc_final: 0.7282 (ptt180) REVERT: E 285 ARG cc_start: 0.7311 (ttm170) cc_final: 0.7063 (mtp180) REVERT: E 316 GLU cc_start: 0.7094 (mm-30) cc_final: 0.6809 (mm-30) REVERT: E 326 ASN cc_start: 0.7653 (m-40) cc_final: 0.7135 (m-40) REVERT: E 328 LYS cc_start: 0.7991 (mttt) cc_final: 0.7549 (mttt) REVERT: E 338 GLN cc_start: 0.7750 (tp40) cc_final: 0.7420 (tp-100) REVERT: E 351 ASN cc_start: 0.8344 (t0) cc_final: 0.7994 (t0) REVERT: E 363 TRP cc_start: 0.7536 (t60) cc_final: 0.7143 (t60) REVERT: E 383 ASN cc_start: 0.6943 (m110) cc_final: 0.6693 (m110) REVERT: E 400 ARG cc_start: 0.7461 (ptp-170) cc_final: 0.7196 (ttp80) REVERT: E 406 ARG cc_start: 0.8113 (mpp-170) cc_final: 0.7690 (mpp-170) REVERT: E 441 TRP cc_start: 0.7112 (OUTLIER) cc_final: 0.6573 (t60) REVERT: E 453 ARG cc_start: 0.7986 (ttt180) cc_final: 0.7635 (ttt90) REVERT: E 455 MET cc_start: 0.8059 (ttm) cc_final: 0.7322 (ttm) REVERT: E 458 GLN cc_start: 0.8005 (mt0) cc_final: 0.7776 (mt0) REVERT: E 467 GLN cc_start: 0.8042 (mt0) cc_final: 0.7827 (pt0) REVERT: E 470 LYS cc_start: 0.8151 (mttt) cc_final: 0.7918 (mttt) REVERT: E 474 TRP cc_start: 0.8340 (m100) cc_final: 0.7640 (m100) REVERT: E 495 ARG cc_start: 0.7644 (tmt170) cc_final: 0.7349 (tmt-80) REVERT: E 509 ASP cc_start: 0.7887 (m-30) cc_final: 0.7578 (m-30) REVERT: E 510 ILE cc_start: 0.8448 (mm) cc_final: 0.8142 (mm) REVERT: E 521 MET cc_start: 0.7034 (ttm) cc_final: 0.6795 (ttm) REVERT: E 544 LYS cc_start: 0.8528 (tmmt) cc_final: 0.8292 (tmmt) REVERT: E 550 ASN cc_start: 0.8545 (t0) cc_final: 0.8302 (t0) REVERT: E 551 CYS cc_start: 0.8197 (t) cc_final: 0.7700 (p) REVERT: E 607 LYS cc_start: 0.7720 (tptt) cc_final: 0.7395 (tptt) REVERT: E 608 ASN cc_start: 0.8619 (t0) cc_final: 0.8048 (t0) REVERT: F 79 ARG cc_start: 0.7381 (ptt90) cc_final: 0.6778 (ttp-110) REVERT: F 199 ARG cc_start: 0.7729 (mtp180) cc_final: 0.7479 (mtp180) REVERT: F 240 ARG cc_start: 0.7845 (ttp-110) cc_final: 0.7510 (ttp80) REVERT: F 290 LEU cc_start: 0.8244 (tp) cc_final: 0.7975 (tt) REVERT: F 305 VAL cc_start: 0.8531 (t) cc_final: 0.8071 (p) REVERT: F 325 LEU cc_start: 0.7455 (OUTLIER) cc_final: 0.7034 (pt) REVERT: F 328 LYS cc_start: 0.8287 (mttt) cc_final: 0.7870 (mttt) REVERT: F 344 GLU cc_start: 0.7522 (tt0) cc_final: 0.7240 (tp30) REVERT: F 347 ASN cc_start: 0.7732 (m-40) cc_final: 0.7360 (m-40) REVERT: F 363 TRP cc_start: 0.7306 (t60) cc_final: 0.6978 (t60) REVERT: F 374 ARG cc_start: 0.8039 (ttt180) cc_final: 0.7682 (ttt-90) REVERT: F 406 ARG cc_start: 0.8148 (mpp-170) cc_final: 0.7945 (mpp-170) REVERT: F 453 ARG cc_start: 0.8188 (ttt180) cc_final: 0.7760 (ttt90) REVERT: F 455 MET cc_start: 0.8218 (ttm) cc_final: 0.7857 (mtt) REVERT: F 467 GLN cc_start: 0.8334 (pt0) cc_final: 0.7572 (pm20) REVERT: F 474 TRP cc_start: 0.8384 (m100) cc_final: 0.7280 (m100) REVERT: F 484 TYR cc_start: 0.7937 (m-80) cc_final: 0.7658 (m-10) REVERT: F 496 THR cc_start: 0.7922 (m) cc_final: 0.7630 (p) REVERT: F 499 ASP cc_start: 0.7220 (p0) cc_final: 0.6904 (p0) REVERT: F 537 TYR cc_start: 0.8540 (t80) cc_final: 0.8242 (t80) REVERT: F 607 LYS cc_start: 0.7972 (tptt) cc_final: 0.7517 (tptt) REVERT: F 608 ASN cc_start: 0.8589 (t0) cc_final: 0.7939 (t0) REVERT: G 67 HIS cc_start: 0.8151 (t-90) cc_final: 0.7800 (t70) REVERT: G 72 GLN cc_start: 0.6521 (mp10) cc_final: 0.6298 (mp10) REVERT: G 101 SER cc_start: 0.7118 (m) cc_final: 0.6788 (t) REVERT: G 113 CYS cc_start: 0.7517 (t) cc_final: 0.7201 (t) REVERT: G 119 GLU cc_start: 0.6891 (pm20) cc_final: 0.5986 (pm20) REVERT: G 179 MET cc_start: 0.7671 (ptp) cc_final: 0.7424 (ptp) REVERT: G 240 ARG cc_start: 0.7751 (ttp-110) cc_final: 0.7498 (ttp80) REVERT: G 255 ARG cc_start: 0.7518 (ttp80) cc_final: 0.7243 (ttp80) REVERT: G 298 LEU cc_start: 0.8106 (mm) cc_final: 0.7692 (mp) REVERT: G 310 ASP cc_start: 0.6609 (OUTLIER) cc_final: 0.6405 (m-30) REVERT: G 326 ASN cc_start: 0.7807 (m-40) cc_final: 0.7329 (m-40) REVERT: G 328 LYS cc_start: 0.8072 (mttt) cc_final: 0.7622 (mttt) REVERT: G 341 ARG cc_start: 0.8008 (ptp-110) cc_final: 0.7649 (mtm-85) REVERT: G 363 TRP cc_start: 0.7555 (t60) cc_final: 0.7092 (t60) REVERT: G 367 ILE cc_start: 0.8597 (tt) cc_final: 0.8333 (pt) REVERT: G 374 ARG cc_start: 0.8411 (ttp80) cc_final: 0.8106 (ttt180) REVERT: G 375 GLU cc_start: 0.8310 (mm-30) cc_final: 0.8109 (mt-10) REVERT: G 381 LEU cc_start: 0.8647 (tp) cc_final: 0.8285 (tp) REVERT: G 383 ASN cc_start: 0.7075 (m110) cc_final: 0.6713 (m110) REVERT: G 406 ARG cc_start: 0.8240 (mpp-170) cc_final: 0.7808 (mpp-170) REVERT: G 453 ARG cc_start: 0.8047 (ttt180) cc_final: 0.7653 (ttt90) REVERT: G 455 MET cc_start: 0.8453 (ttm) cc_final: 0.8141 (ttm) REVERT: G 461 GLU cc_start: 0.7331 (mt-10) cc_final: 0.6957 (mt-10) REVERT: G 467 GLN cc_start: 0.8040 (mt0) cc_final: 0.7710 (mt0) REVERT: G 474 TRP cc_start: 0.8373 (m100) cc_final: 0.7853 (m100) REVERT: G 484 TYR cc_start: 0.7791 (m-80) cc_final: 0.7482 (m-10) REVERT: G 495 ARG cc_start: 0.7741 (tmt170) cc_final: 0.7342 (tmt170) REVERT: G 510 ILE cc_start: 0.8469 (mm) cc_final: 0.8144 (mm) REVERT: G 541 VAL cc_start: 0.8951 (t) cc_final: 0.8232 (p) REVERT: G 544 LYS cc_start: 0.8613 (tmmt) cc_final: 0.8372 (tmmt) REVERT: G 584 ASP cc_start: 0.7026 (m-30) cc_final: 0.6773 (m-30) REVERT: G 608 ASN cc_start: 0.8637 (t0) cc_final: 0.8142 (t0) REVERT: H 69 ILE cc_start: 0.8535 (mm) cc_final: 0.8065 (tp) REVERT: H 72 GLN cc_start: 0.7149 (mp10) cc_final: 0.6595 (pm20) REVERT: H 130 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7578 (mp0) REVERT: H 158 TRP cc_start: 0.8306 (t-100) cc_final: 0.7965 (t-100) REVERT: H 166 GLU cc_start: 0.7803 (mt-10) cc_final: 0.7456 (mp0) REVERT: H 184 LYS cc_start: 0.8716 (mmmt) cc_final: 0.8365 (mmmt) REVERT: H 188 ASP cc_start: 0.7585 (p0) cc_final: 0.6644 (p0) REVERT: H 223 GLU cc_start: 0.7070 (tm-30) cc_final: 0.6326 (tm-30) REVERT: H 234 GLU cc_start: 0.6861 (tt0) cc_final: 0.6400 (tt0) REVERT: H 265 ARG cc_start: 0.7038 (mtt90) cc_final: 0.6785 (mtt90) REVERT: H 305 VAL cc_start: 0.8518 (t) cc_final: 0.8116 (m) REVERT: H 326 ASN cc_start: 0.7594 (m-40) cc_final: 0.7146 (m-40) REVERT: H 328 LYS cc_start: 0.8213 (mttt) cc_final: 0.7897 (mttt) REVERT: H 338 GLN cc_start: 0.7831 (tp40) cc_final: 0.7596 (tp-100) REVERT: H 341 ARG cc_start: 0.7926 (ptp-110) cc_final: 0.7284 (ptp-110) REVERT: H 367 ILE cc_start: 0.8648 (tt) cc_final: 0.8405 (pt) REVERT: H 380 GLU cc_start: 0.7845 (tt0) cc_final: 0.7524 (tt0) REVERT: H 383 ASN cc_start: 0.7604 (m-40) cc_final: 0.7328 (m-40) REVERT: H 406 ARG cc_start: 0.8238 (mpp-170) cc_final: 0.7890 (mpp-170) REVERT: H 432 LEU cc_start: 0.8406 (tp) cc_final: 0.8006 (mt) REVERT: H 453 ARG cc_start: 0.8215 (ttt180) cc_final: 0.7885 (ttt90) REVERT: H 464 LEU cc_start: 0.8090 (mt) cc_final: 0.7372 (mp) REVERT: H 467 GLN cc_start: 0.8103 (OUTLIER) cc_final: 0.7287 (pm20) REVERT: H 474 TRP cc_start: 0.8489 (m100) cc_final: 0.7435 (m100) REVERT: H 479 GLU cc_start: 0.6419 (tt0) cc_final: 0.6171 (tt0) REVERT: H 608 ASN cc_start: 0.8864 (t0) cc_final: 0.8538 (t0) outliers start: 123 outliers final: 101 residues processed: 1205 average time/residue: 0.5033 time to fit residues: 918.0914 Evaluate side-chains 1231 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 1120 time to evaluate : 3.781 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 280 THR 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 438 ASN 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 169 ASP Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 240 ARG Chi-restraints excluded: chain B residue 268 ASP Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 358 THR Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 381 LEU Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 425 ILE Chi-restraints excluded: chain B residue 438 ASN Chi-restraints excluded: chain B residue 441 TRP Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain C residue 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 410 LEU 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 C residue 465 GLU Chi-restraints excluded: chain C residue 492 GLN Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain D residue 238 ILE Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 337 ASP Chi-restraints excluded: chain D residue 357 ARG Chi-restraints excluded: chain D residue 358 THR 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 438 ASN 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 266 GLU Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 337 ASP 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 438 ASN Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 466 ASP Chi-restraints excluded: chain E residue 469 ASP Chi-restraints excluded: chain E residue 554 THR Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 67 HIS 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 438 ASN 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 G residue 55 VAL Chi-restraints excluded: chain G residue 310 ASP Chi-restraints excluded: chain G residue 337 ASP 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 438 ASN Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 468 LEU Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 310 ASP Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 368 VAL 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 438 ASN Chi-restraints excluded: chain H residue 467 GLN 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 240 optimal weight: 0.7980 chunk 387 optimal weight: 0.2980 chunk 236 optimal weight: 0.7980 chunk 183 optimal weight: 0.9980 chunk 269 optimal weight: 1.9990 chunk 406 optimal weight: 3.9990 chunk 374 optimal weight: 0.8980 chunk 323 optimal weight: 0.2980 chunk 33 optimal weight: 0.1980 chunk 250 optimal weight: 0.8980 chunk 198 optimal weight: 1.9990 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 HIS A 399 ASN ** A 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 338 GLN B 372 GLN ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 492 GLN D 67 HIS ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 67 HIS ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 383 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 492 GLN ** F 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 338 GLN ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7257 moved from start: 0.4115 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 33757 Z= 0.192 Angle : 0.632 8.412 45697 Z= 0.322 Chirality : 0.043 0.201 5059 Planarity : 0.004 0.059 5909 Dihedral : 4.760 54.237 4526 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 15.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.34 % Favored : 94.66 % Rotamer: Outliers : 3.21 % Allowed : 22.72 % Favored : 74.06 % 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: -0.06 (0.14), residues: 4004 helix: 0.91 (0.13), residues: 1496 sheet: -0.28 (0.18), residues: 912 loop : -0.68 (0.17), residues: 1596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP D 363 HIS 0.006 0.001 HIS H 405 PHE 0.019 0.001 PHE D 206 TYR 0.035 0.002 TYR H 484 ARG 0.016 0.000 ARG F 160 ********************** 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 1236 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 1121 time to evaluate : 3.665 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: 0.7716 (mtm-85) cc_final: 0.7362 (mtm110) REVERT: A 69 ILE cc_start: 0.8483 (mm) cc_final: 0.8120 (tp) REVERT: A 114 MET cc_start: 0.8097 (mmt) cc_final: 0.7771 (mmt) REVERT: A 130 GLU cc_start: 0.7306 (mp0) cc_final: 0.6294 (mp0) REVERT: A 152 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7181 (mm-30) REVERT: A 158 TRP cc_start: 0.8284 (t-100) cc_final: 0.8079 (t-100) REVERT: A 179 MET cc_start: 0.7620 (ptp) cc_final: 0.7256 (ptp) REVERT: A 184 LYS cc_start: 0.8662 (mmmt) cc_final: 0.8100 (mmmt) REVERT: A 199 ARG cc_start: 0.7748 (mtp180) cc_final: 0.7153 (mtp180) REVERT: A 261 VAL cc_start: 0.8363 (OUTLIER) cc_final: 0.7986 (p) REVERT: A 316 GLU cc_start: 0.6959 (mt-10) cc_final: 0.6628 (mt-10) REVERT: A 326 ASN cc_start: 0.7722 (m-40) cc_final: 0.7274 (m-40) REVERT: A 351 ASN cc_start: 0.8553 (t0) cc_final: 0.8228 (t0) REVERT: A 363 TRP cc_start: 0.7541 (t60) cc_final: 0.7065 (t60) REVERT: A 367 ILE cc_start: 0.8539 (tt) cc_final: 0.8271 (pt) REVERT: A 406 ARG cc_start: 0.8224 (mpp-170) cc_final: 0.7798 (mpp-170) REVERT: A 409 GLU cc_start: 0.8038 (mt-10) cc_final: 0.7762 (mt-10) REVERT: A 451 LEU cc_start: 0.8692 (tp) cc_final: 0.8463 (tt) REVERT: A 453 ARG cc_start: 0.8090 (ttp80) cc_final: 0.7776 (ttt180) REVERT: A 467 GLN cc_start: 0.7968 (mt0) cc_final: 0.7561 (mp10) REVERT: A 495 ARG cc_start: 0.7629 (ttt180) cc_final: 0.7372 (tmt170) REVERT: A 502 GLN cc_start: 0.8358 (tp-100) cc_final: 0.8029 (tp-100) REVERT: A 509 ASP cc_start: 0.7921 (m-30) cc_final: 0.7537 (m-30) REVERT: A 510 ILE cc_start: 0.8601 (mm) cc_final: 0.8193 (mm) REVERT: A 544 LYS cc_start: 0.8426 (tmmt) cc_final: 0.8157 (tmmt) REVERT: A 549 ASN cc_start: 0.7729 (m-40) cc_final: 0.7410 (t0) REVERT: A 607 LYS cc_start: 0.7890 (tptt) cc_final: 0.7659 (tptt) REVERT: A 608 ASN cc_start: 0.8733 (t0) cc_final: 0.8128 (t0) REVERT: B 61 ARG cc_start: 0.7940 (mtt90) cc_final: 0.7449 (mtm110) REVERT: B 128 SER cc_start: 0.7254 (t) cc_final: 0.6900 (p) REVERT: B 184 LYS cc_start: 0.8693 (mmmt) cc_final: 0.8451 (mmmt) REVERT: B 188 ASP cc_start: 0.7917 (p0) cc_final: 0.7268 (p0) REVERT: B 198 LEU cc_start: 0.7627 (OUTLIER) cc_final: 0.7346 (pp) REVERT: B 199 ARG cc_start: 0.7606 (mtp180) cc_final: 0.6921 (mtp-110) REVERT: B 219 LEU cc_start: 0.7899 (mt) cc_final: 0.7549 (mt) REVERT: B 223 GLU cc_start: 0.7143 (tm-30) cc_final: 0.6478 (tm-30) REVERT: B 234 GLU cc_start: 0.6600 (tt0) cc_final: 0.6289 (tt0) REVERT: B 240 ARG cc_start: 0.7628 (OUTLIER) cc_final: 0.7336 (ttp-110) REVERT: B 255 ARG cc_start: 0.7608 (ttp80) cc_final: 0.7098 (ttp80) REVERT: B 290 LEU cc_start: 0.8290 (tp) cc_final: 0.7886 (tt) REVERT: B 305 VAL cc_start: 0.8589 (t) cc_final: 0.8261 (m) REVERT: B 324 LYS cc_start: 0.8442 (mttt) cc_final: 0.8138 (mttt) REVERT: B 326 ASN cc_start: 0.7569 (m-40) cc_final: 0.7128 (m-40) REVERT: B 329 ARG cc_start: 0.8107 (ptt180) cc_final: 0.6140 (ptt90) REVERT: B 341 ARG cc_start: 0.8306 (mtm-85) cc_final: 0.8103 (mtm-85) REVERT: B 344 GLU cc_start: 0.7320 (tt0) cc_final: 0.7094 (tt0) REVERT: B 427 GLU cc_start: 0.8055 (tp30) cc_final: 0.7627 (tp30) REVERT: B 431 ASP cc_start: 0.7906 (t0) cc_final: 0.7370 (t0) REVERT: B 432 LEU cc_start: 0.8165 (tp) cc_final: 0.7822 (tp) REVERT: B 453 ARG cc_start: 0.8176 (ttt180) cc_final: 0.7832 (ttt-90) REVERT: B 467 GLN cc_start: 0.8390 (pt0) cc_final: 0.7661 (pm20) REVERT: B 474 TRP cc_start: 0.8581 (m100) cc_final: 0.7510 (m100) REVERT: B 484 TYR cc_start: 0.8135 (m-80) cc_final: 0.7758 (m-10) REVERT: B 509 ASP cc_start: 0.7420 (m-30) cc_final: 0.6918 (m-30) REVERT: B 608 ASN cc_start: 0.8683 (t0) cc_final: 0.8255 (t0) REVERT: C 69 ILE cc_start: 0.8313 (mm) cc_final: 0.8068 (tp) REVERT: C 101 SER cc_start: 0.7554 (m) cc_final: 0.7011 (t) REVERT: C 158 TRP cc_start: 0.8126 (t-100) cc_final: 0.7768 (t-100) REVERT: C 166 GLU cc_start: 0.8317 (mt-10) cc_final: 0.7700 (mp0) REVERT: C 179 MET cc_start: 0.7649 (ptp) cc_final: 0.7258 (ptp) REVERT: C 184 LYS cc_start: 0.8853 (mmmt) cc_final: 0.8332 (mmmt) REVERT: C 199 ARG cc_start: 0.7517 (mtp180) cc_final: 0.6853 (mtp-110) REVERT: C 310 ASP cc_start: 0.6805 (p0) cc_final: 0.6604 (p0) REVERT: C 326 ASN cc_start: 0.7720 (m-40) cc_final: 0.7264 (m-40) REVERT: C 328 LYS cc_start: 0.8095 (mttt) cc_final: 0.7663 (mttt) REVERT: C 338 GLN cc_start: 0.7843 (tm-30) cc_final: 0.7586 (tm-30) REVERT: C 363 TRP cc_start: 0.7459 (t60) cc_final: 0.7043 (t60) REVERT: C 367 ILE cc_start: 0.8589 (tt) cc_final: 0.8316 (pt) REVERT: C 374 ARG cc_start: 0.8347 (ttp80) cc_final: 0.8030 (ttt180) REVERT: C 383 ASN cc_start: 0.7015 (m110) cc_final: 0.6763 (m-40) REVERT: C 406 ARG cc_start: 0.8101 (mpp-170) cc_final: 0.7755 (mtm-85) REVERT: C 431 ASP cc_start: 0.8396 (t0) cc_final: 0.8049 (t0) REVERT: C 435 GLN cc_start: 0.7538 (mp10) cc_final: 0.7267 (mp10) REVERT: C 453 ARG cc_start: 0.8222 (ttp80) cc_final: 0.7912 (ttt90) REVERT: C 455 MET cc_start: 0.8497 (ttm) cc_final: 0.8213 (ttm) REVERT: C 465 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7469 (pm20) REVERT: C 502 GLN cc_start: 0.8357 (tp-100) cc_final: 0.7861 (tp-100) REVERT: C 510 ILE cc_start: 0.8472 (mm) cc_final: 0.8116 (mm) REVERT: C 514 ILE cc_start: 0.7857 (mm) cc_final: 0.7620 (mm) REVERT: C 554 THR cc_start: 0.8011 (m) cc_final: 0.7599 (t) REVERT: C 584 ASP cc_start: 0.6950 (m-30) cc_final: 0.6409 (m-30) REVERT: C 607 LYS cc_start: 0.7805 (tptt) cc_final: 0.7531 (tptt) REVERT: C 608 ASN cc_start: 0.8693 (t0) cc_final: 0.8117 (t0) REVERT: C 625 SER cc_start: 0.8508 (p) cc_final: 0.8195 (t) REVERT: D 61 ARG cc_start: 0.8004 (mtm110) cc_final: 0.7353 (mtm110) REVERT: D 67 HIS cc_start: 0.7847 (t-90) cc_final: 0.7542 (t70) REVERT: D 69 ILE cc_start: 0.8442 (mm) cc_final: 0.8187 (tp) REVERT: D 79 ARG cc_start: 0.7428 (ptt90) cc_final: 0.6952 (ptt90) REVERT: D 158 TRP cc_start: 0.8344 (t-100) cc_final: 0.7834 (t-100) REVERT: D 160 ARG cc_start: 0.6897 (tpt90) cc_final: 0.6673 (tpt90) REVERT: D 199 ARG cc_start: 0.7717 (mtp180) cc_final: 0.7140 (mtp85) REVERT: D 219 LEU cc_start: 0.7827 (mt) cc_final: 0.7481 (mt) REVERT: D 223 GLU cc_start: 0.6952 (tm-30) cc_final: 0.6264 (tm-30) REVERT: D 234 GLU cc_start: 0.6596 (tt0) cc_final: 0.6337 (tt0) REVERT: D 240 ARG cc_start: 0.7924 (ttp-110) cc_final: 0.7579 (ttp80) REVERT: D 326 ASN cc_start: 0.7564 (m-40) cc_final: 0.7121 (m-40) REVERT: D 347 ASN cc_start: 0.7662 (m-40) cc_final: 0.7278 (m-40) REVERT: D 367 ILE cc_start: 0.8702 (OUTLIER) cc_final: 0.8436 (pt) REVERT: D 383 ASN cc_start: 0.7700 (m110) cc_final: 0.7159 (m110) REVERT: D 400 ARG cc_start: 0.7850 (ttp80) cc_final: 0.7572 (ttp-110) REVERT: D 406 ARG cc_start: 0.8141 (mpp-170) cc_final: 0.7287 (mpt180) REVERT: D 409 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7569 (mt-10) REVERT: D 425 ILE cc_start: 0.7238 (tp) cc_final: 0.6869 (tp) REVERT: D 453 ARG cc_start: 0.8130 (ttt180) cc_final: 0.7743 (ttt90) REVERT: D 455 MET cc_start: 0.8153 (ttm) cc_final: 0.7847 (tpp) REVERT: D 467 GLN cc_start: 0.8120 (mt0) cc_final: 0.7782 (pt0) REVERT: D 484 TYR cc_start: 0.8132 (m-80) cc_final: 0.7775 (m-10) REVERT: D 495 ARG cc_start: 0.7796 (ttt180) cc_final: 0.7331 (tmt170) REVERT: D 499 ASP cc_start: 0.7297 (p0) cc_final: 0.7025 (p0) REVERT: D 551 CYS cc_start: 0.7928 (t) cc_final: 0.7541 (p) REVERT: D 608 ASN cc_start: 0.8628 (t0) cc_final: 0.8251 (t0) REVERT: E 69 ILE cc_start: 0.8636 (mm) cc_final: 0.8377 (tp) REVERT: E 79 ARG cc_start: 0.7551 (ptt90) cc_final: 0.7191 (ptm-80) REVERT: E 101 SER cc_start: 0.7524 (m) cc_final: 0.7248 (p) REVERT: E 158 TRP cc_start: 0.8447 (t-100) cc_final: 0.8171 (t-100) REVERT: E 170 GLN cc_start: 0.8204 (tm-30) cc_final: 0.7564 (pp30) REVERT: E 179 MET cc_start: 0.7674 (ptp) cc_final: 0.7244 (ptp) REVERT: E 184 LYS cc_start: 0.8918 (mmmt) cc_final: 0.8620 (mmmt) REVERT: E 199 ARG cc_start: 0.7668 (mtp180) cc_final: 0.7188 (mtp180) REVERT: E 240 ARG cc_start: 0.7642 (OUTLIER) cc_final: 0.7241 (ptt180) REVERT: E 255 ARG cc_start: 0.7922 (ttp80) cc_final: 0.7679 (ttp80) REVERT: E 285 ARG cc_start: 0.7318 (ttm170) cc_final: 0.7101 (mtp85) REVERT: E 316 GLU cc_start: 0.7113 (mm-30) cc_final: 0.6851 (mm-30) REVERT: E 326 ASN cc_start: 0.7653 (m-40) cc_final: 0.7181 (m-40) REVERT: E 328 LYS cc_start: 0.7981 (mttt) cc_final: 0.7548 (mttt) REVERT: E 329 ARG cc_start: 0.7769 (ptt180) cc_final: 0.5821 (ptm-80) REVERT: E 351 ASN cc_start: 0.8359 (t0) cc_final: 0.8017 (t0) REVERT: E 363 TRP cc_start: 0.7527 (t60) cc_final: 0.7122 (t60) REVERT: E 374 ARG cc_start: 0.8058 (ttt-90) cc_final: 0.7845 (ttt90) REVERT: E 383 ASN cc_start: 0.6894 (m110) cc_final: 0.6626 (m110) REVERT: E 400 ARG cc_start: 0.7423 (ptp-170) cc_final: 0.7170 (ttp80) REVERT: E 406 ARG cc_start: 0.8096 (mpp-170) cc_final: 0.7712 (mpp-170) REVERT: E 438 ASN cc_start: 0.8720 (OUTLIER) cc_final: 0.8458 (m-40) REVERT: E 453 ARG cc_start: 0.7982 (ttt180) cc_final: 0.7658 (ttt90) REVERT: E 455 MET cc_start: 0.8052 (ttm) cc_final: 0.7821 (ttm) REVERT: E 458 GLN cc_start: 0.7994 (mt0) cc_final: 0.7763 (mt0) REVERT: E 470 LYS cc_start: 0.8121 (mttt) cc_final: 0.7898 (mttt) REVERT: E 474 TRP cc_start: 0.8326 (m100) cc_final: 0.7620 (m100) REVERT: E 495 ARG cc_start: 0.7637 (tmt170) cc_final: 0.7404 (tmt-80) REVERT: E 509 ASP cc_start: 0.7867 (m-30) cc_final: 0.7537 (m-30) REVERT: E 510 ILE cc_start: 0.8447 (mm) cc_final: 0.8119 (mm) REVERT: E 544 LYS cc_start: 0.8530 (tmmt) cc_final: 0.8287 (tmmt) REVERT: E 550 ASN cc_start: 0.8578 (t0) cc_final: 0.8325 (t0) REVERT: E 551 CYS cc_start: 0.8204 (t) cc_final: 0.7705 (p) REVERT: E 607 LYS cc_start: 0.7689 (tptt) cc_final: 0.7402 (tptt) REVERT: E 608 ASN cc_start: 0.8618 (t0) cc_final: 0.8043 (t0) REVERT: F 79 ARG cc_start: 0.7370 (ptt90) cc_final: 0.6731 (ttp-110) REVERT: F 105 ASP cc_start: 0.7174 (m-30) cc_final: 0.6956 (t0) REVERT: F 199 ARG cc_start: 0.7638 (mtp180) cc_final: 0.7394 (mtp180) REVERT: F 223 GLU cc_start: 0.7219 (tp30) cc_final: 0.6774 (tm-30) REVERT: F 255 ARG cc_start: 0.7609 (ttp80) cc_final: 0.7219 (ttp80) REVERT: F 282 THR cc_start: 0.7944 (m) cc_final: 0.7665 (p) REVERT: F 290 LEU cc_start: 0.8247 (tp) cc_final: 0.7975 (tt) REVERT: F 305 VAL cc_start: 0.8514 (t) cc_final: 0.8048 (p) REVERT: F 328 LYS cc_start: 0.8291 (mttt) cc_final: 0.7870 (mttt) REVERT: F 344 GLU cc_start: 0.7532 (tt0) cc_final: 0.7234 (tp30) REVERT: F 347 ASN cc_start: 0.7729 (m-40) cc_final: 0.7353 (m-40) REVERT: F 363 TRP cc_start: 0.7300 (t60) cc_final: 0.7018 (t60) REVERT: F 374 ARG cc_start: 0.8036 (ttt180) cc_final: 0.7678 (ttt-90) REVERT: F 383 ASN cc_start: 0.7321 (m110) cc_final: 0.7108 (m110) REVERT: F 453 ARG cc_start: 0.8178 (ttt180) cc_final: 0.7747 (ttt90) REVERT: F 455 MET cc_start: 0.8177 (ttm) cc_final: 0.7956 (tpp) REVERT: F 467 GLN cc_start: 0.8330 (pt0) cc_final: 0.7694 (pm20) REVERT: F 474 TRP cc_start: 0.8374 (m100) cc_final: 0.7281 (m100) REVERT: F 484 TYR cc_start: 0.7867 (m-80) cc_final: 0.7626 (m-10) REVERT: F 496 THR cc_start: 0.7917 (m) cc_final: 0.7625 (p) REVERT: F 499 ASP cc_start: 0.7213 (p0) cc_final: 0.6896 (p0) REVERT: F 607 LYS cc_start: 0.7927 (tptt) cc_final: 0.7520 (tptt) REVERT: F 608 ASN cc_start: 0.8606 (t0) cc_final: 0.7974 (t0) REVERT: G 67 HIS cc_start: 0.8122 (t-90) cc_final: 0.7760 (t70) REVERT: G 72 GLN cc_start: 0.6510 (mp10) cc_final: 0.6296 (mp10) REVERT: G 101 SER cc_start: 0.7106 (m) cc_final: 0.6783 (t) REVERT: G 113 CYS cc_start: 0.7523 (t) cc_final: 0.7208 (t) REVERT: G 119 GLU cc_start: 0.6916 (pm20) cc_final: 0.6011 (pm20) REVERT: G 179 MET cc_start: 0.7670 (ptp) cc_final: 0.7425 (ptp) REVERT: G 240 ARG cc_start: 0.7716 (ttp-110) cc_final: 0.7394 (ttp80) REVERT: G 255 ARG cc_start: 0.7522 (ttp80) cc_final: 0.7243 (ttp80) REVERT: G 298 LEU cc_start: 0.8056 (mm) cc_final: 0.7620 (mp) REVERT: G 326 ASN cc_start: 0.7796 (m-40) cc_final: 0.7323 (m-40) REVERT: G 328 LYS cc_start: 0.8071 (mttt) cc_final: 0.7617 (mttt) REVERT: G 341 ARG cc_start: 0.8058 (ptp-110) cc_final: 0.7717 (mtm-85) REVERT: G 363 TRP cc_start: 0.7547 (t60) cc_final: 0.7097 (t60) REVERT: G 367 ILE cc_start: 0.8590 (tt) cc_final: 0.8316 (pt) REVERT: G 374 ARG cc_start: 0.8407 (ttp80) cc_final: 0.8085 (ttt180) REVERT: G 381 LEU cc_start: 0.8648 (tp) cc_final: 0.8279 (tp) REVERT: G 383 ASN cc_start: 0.7045 (m110) cc_final: 0.6689 (m110) REVERT: G 406 ARG cc_start: 0.8254 (mpp-170) cc_final: 0.7836 (mpp-170) REVERT: G 453 ARG cc_start: 0.8049 (ttt180) cc_final: 0.7660 (ttt90) REVERT: G 455 MET cc_start: 0.8446 (ttm) cc_final: 0.8143 (ttm) REVERT: G 461 GLU cc_start: 0.7307 (mt-10) cc_final: 0.6939 (mt-10) REVERT: G 467 GLN cc_start: 0.8018 (mt0) cc_final: 0.7699 (mt0) REVERT: G 474 TRP cc_start: 0.8357 (m100) cc_final: 0.7843 (m100) REVERT: G 479 GLU cc_start: 0.6884 (tt0) cc_final: 0.6582 (tt0) REVERT: G 484 TYR cc_start: 0.7780 (m-80) cc_final: 0.7442 (m-10) REVERT: G 495 ARG cc_start: 0.7746 (tmt170) cc_final: 0.7381 (tmt170) REVERT: G 510 ILE cc_start: 0.8477 (mm) cc_final: 0.8131 (mm) REVERT: G 541 VAL cc_start: 0.8953 (t) cc_final: 0.8244 (p) REVERT: G 544 LYS cc_start: 0.8568 (tmmt) cc_final: 0.8338 (tmmt) REVERT: G 584 ASP cc_start: 0.7010 (m-30) cc_final: 0.6754 (m-30) REVERT: G 608 ASN cc_start: 0.8668 (t0) cc_final: 0.8182 (t0) REVERT: H 61 ARG cc_start: 0.7707 (mtm110) cc_final: 0.7282 (mtm110) REVERT: H 69 ILE cc_start: 0.8532 (mm) cc_final: 0.8067 (tp) REVERT: H 72 GLN cc_start: 0.7130 (mp10) cc_final: 0.6542 (pm20) REVERT: H 130 GLU cc_start: 0.7881 (mm-30) cc_final: 0.7637 (mp0) REVERT: H 158 TRP cc_start: 0.8318 (t-100) cc_final: 0.7973 (t-100) REVERT: H 166 GLU cc_start: 0.7830 (mt-10) cc_final: 0.7479 (mp0) REVERT: H 184 LYS cc_start: 0.8710 (mmmt) cc_final: 0.8369 (mmmt) REVERT: H 188 ASP cc_start: 0.7561 (p0) cc_final: 0.6618 (p0) REVERT: H 223 GLU cc_start: 0.7063 (tm-30) cc_final: 0.6333 (tm-30) REVERT: H 234 GLU cc_start: 0.6853 (tt0) cc_final: 0.6400 (tt0) REVERT: H 305 VAL cc_start: 0.8511 (t) cc_final: 0.8110 (m) REVERT: H 326 ASN cc_start: 0.7563 (m-40) cc_final: 0.7116 (m-40) REVERT: H 328 LYS cc_start: 0.8204 (mttt) cc_final: 0.7894 (mttt) REVERT: H 341 ARG cc_start: 0.7950 (ptp-110) cc_final: 0.7367 (ptp-110) REVERT: H 367 ILE cc_start: 0.8646 (tt) cc_final: 0.8400 (pt) REVERT: H 380 GLU cc_start: 0.7837 (tt0) cc_final: 0.7523 (tt0) REVERT: H 383 ASN cc_start: 0.7577 (m-40) cc_final: 0.7302 (m-40) REVERT: H 406 ARG cc_start: 0.8256 (mpp-170) cc_final: 0.7921 (mpp-170) REVERT: H 432 LEU cc_start: 0.8400 (tp) cc_final: 0.8000 (mt) REVERT: H 453 ARG cc_start: 0.8202 (ttt180) cc_final: 0.7849 (ttt90) REVERT: H 464 LEU cc_start: 0.8104 (mt) cc_final: 0.7415 (mp) REVERT: H 467 GLN cc_start: 0.8102 (OUTLIER) cc_final: 0.7288 (pm20) REVERT: H 474 TRP cc_start: 0.8489 (m100) cc_final: 0.7480 (m100) REVERT: H 608 ASN cc_start: 0.8838 (t0) cc_final: 0.8534 (t0) outliers start: 115 outliers final: 99 residues processed: 1189 average time/residue: 0.5109 time to fit residues: 915.0555 Evaluate side-chains 1223 residues out of total 3610 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 1116 time to evaluate : 3.842 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 261 VAL Chi-restraints excluded: chain A residue 280 THR 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 438 ASN 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 169 ASP Chi-restraints excluded: chain B residue 198 LEU Chi-restraints excluded: chain B residue 240 ARG Chi-restraints excluded: chain B residue 268 ASP Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 358 THR Chi-restraints excluded: chain B residue 364 HIS Chi-restraints excluded: chain B residue 381 LEU Chi-restraints excluded: chain B residue 384 VAL Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 411 THR Chi-restraints excluded: chain B residue 425 ILE Chi-restraints excluded: chain B residue 438 ASN Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 521 MET Chi-restraints excluded: chain B residue 602 TYR Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 238 ILE Chi-restraints excluded: chain C residue 266 GLU Chi-restraints excluded: chain C residue 295 LEU Chi-restraints excluded: chain C residue 314 SER Chi-restraints excluded: chain C residue 364 HIS Chi-restraints excluded: chain C residue 384 VAL Chi-restraints excluded: chain C residue 410 LEU 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 C residue 465 GLU Chi-restraints excluded: chain C residue 492 GLN Chi-restraints excluded: chain C residue 602 TYR Chi-restraints excluded: chain C residue 624 ASN Chi-restraints excluded: chain D residue 266 GLU Chi-restraints excluded: chain D residue 268 ASP Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 337 ASP Chi-restraints excluded: chain D residue 357 ARG Chi-restraints excluded: chain D residue 358 THR 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 438 ASN 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 266 GLU Chi-restraints excluded: chain E residue 295 LEU Chi-restraints excluded: chain E residue 337 ASP 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 411 THR Chi-restraints excluded: chain E residue 438 ASN Chi-restraints excluded: chain E residue 441 TRP Chi-restraints excluded: chain E residue 554 THR Chi-restraints excluded: chain E residue 602 TYR Chi-restraints excluded: chain F residue 67 HIS 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 411 THR Chi-restraints excluded: chain F residue 438 ASN 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 G residue 55 VAL Chi-restraints excluded: chain G residue 114 MET Chi-restraints excluded: chain G residue 266 GLU Chi-restraints excluded: chain G residue 337 ASP 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 438 ASN Chi-restraints excluded: chain G residue 441 TRP Chi-restraints excluded: chain G residue 468 LEU Chi-restraints excluded: chain G residue 469 ASP Chi-restraints excluded: chain G residue 602 TYR Chi-restraints excluded: chain H residue 310 ASP Chi-restraints excluded: chain H residue 325 LEU Chi-restraints excluded: chain H residue 337 ASP Chi-restraints excluded: chain H residue 364 HIS Chi-restraints excluded: chain H residue 368 VAL 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 438 ASN Chi-restraints excluded: chain H residue 467 GLN 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 257 optimal weight: 7.9990 chunk 344 optimal weight: 0.4980 chunk 99 optimal weight: 10.0000 chunk 298 optimal weight: 5.9990 chunk 47 optimal weight: 7.9990 chunk 89 optimal weight: 0.5980 chunk 324 optimal weight: 0.3980 chunk 135 optimal weight: 0.6980 chunk 332 optimal weight: 1.9990 chunk 41 optimal weight: 0.6980 chunk 59 optimal weight: 0.0050 overall best weight: 0.4394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 HIS A 338 GLN A 399 ASN ** A 502 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 338 GLN ** B 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 HIS ** C 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 492 GLN ** D 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 67 HIS E 338 GLN ** E 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 383 ASN F 492 GLN G 338 GLN ** G 458 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3826 r_free = 0.3826 target = 0.141063 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3443 r_free = 0.3443 target = 0.114848 restraints weight = 59385.231| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3505 r_free = 0.3505 target = 0.119042 restraints weight = 30450.911| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3547 r_free = 0.3547 target = 0.121922 restraints weight = 19500.621| |-----------------------------------------------------------------------------| r_work (final): 0.3536 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7263 moved from start: 0.4185 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 33757 Z= 0.191 Angle : 0.639 10.218 45697 Z= 0.326 Chirality : 0.043 0.213 5059 Planarity : 0.004 0.054 5909 Dihedral : 4.735 53.012 4526 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 15.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.17 % Favored : 94.83 % Rotamer: Outliers : 3.16 % Allowed : 23.14 % Favored : 73.70 % 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: -0.04 (0.14), residues: 4004 helix: 0.92 (0.13), residues: 1489 sheet: -0.27 (0.18), residues: 912 loop : -0.67 (0.17), residues: 1603 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.063 0.001 TRP B 441 HIS 0.006 0.001 HIS H 405 PHE 0.018 0.001 PHE C 444 TYR 0.030 0.002 TYR H 484 ARG 0.009 0.000 ARG D 265 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 13399.04 seconds wall clock time: 236 minutes 31.94 seconds (14191.94 seconds total)