Starting phenix.real_space_refine on Wed Feb 14 20:52:53 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dng_27566/02_2024/8dng_27566_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dng_27566/02_2024/8dng_27566.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dng_27566/02_2024/8dng_27566.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dng_27566/02_2024/8dng_27566.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dng_27566/02_2024/8dng_27566_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8dng_27566/02_2024/8dng_27566_neut.pdb" } resolution = 3.0 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= 0.048 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 66 5.16 5 C 6465 2.51 5 N 1656 2.21 5 O 2031 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 31": "OE1" <-> "OE2" Residue "A GLU 136": "OE1" <-> "OE2" Residue "A GLU 156": "OE1" <-> "OE2" Residue "A GLU 163": "OE1" <-> "OE2" Residue "A GLU 196": "OE1" <-> "OE2" Residue "A GLU 258": "OE1" <-> "OE2" Residue "A GLU 327": "OE1" <-> "OE2" Residue "A GLU 361": "OE1" <-> "OE2" Residue "A GLU 441": "OE1" <-> "OE2" Residue "D GLU 77": "OE1" <-> "OE2" Residue "D GLU 95": "OE1" <-> "OE2" Residue "D GLU 354": "OE1" <-> "OE2" Residue "G GLU 258": "OE1" <-> "OE2" Residue "G PHE 376": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 10218 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3350 Classifications: {'peptide': 436} Link IDs: {'PTRANS': 16, 'TRANS': 419} Chain breaks: 1 Chain: "D" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3350 Classifications: {'peptide': 436} Link IDs: {'PTRANS': 16, 'TRANS': 419} Chain breaks: 1 Chain: "G" Number of atoms: 3350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3350 Classifications: {'peptide': 436} Link IDs: {'PTRANS': 16, 'TRANS': 419} Chain breaks: 1 Chain: "A" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "D" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "G" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Time building chain proxies: 6.24, per 1000 atoms: 0.61 Number of scatterers: 10218 At special positions: 0 Unit cell: (100.58, 105.28, 99.64, 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 66 16.00 O 2031 8.00 N 1656 7.00 C 6465 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=18, symmetry=0 Simple disulfide: pdb=" SG CYS A 71 " - pdb=" SG CYS A 192 " distance=2.03 Simple disulfide: pdb=" SG CYS A 104 " - pdb=" SG CYS A 114 " distance=2.04 Simple disulfide: pdb=" SG CYS A 331 " - pdb=" SG CYS A 340 " distance=2.03 Simple disulfide: pdb=" SG CYS A 355 " - pdb=" SG CYS A 363 " distance=2.03 Simple disulfide: pdb=" SG CYS A 387 " - pdb=" SG CYS A 392 " distance=2.03 Simple disulfide: pdb=" SG CYS A 394 " - pdb=" SG CYS A 417 " distance=2.03 Simple disulfide: pdb=" SG CYS D 71 " - pdb=" SG CYS D 192 " distance=2.03 Simple disulfide: pdb=" SG CYS D 104 " - pdb=" SG CYS D 114 " distance=2.04 Simple disulfide: pdb=" SG CYS D 331 " - pdb=" SG CYS D 340 " distance=2.03 Simple disulfide: pdb=" SG CYS D 355 " - pdb=" SG CYS D 363 " distance=2.03 Simple disulfide: pdb=" SG CYS D 387 " - pdb=" SG CYS D 392 " distance=2.03 Simple disulfide: pdb=" SG CYS D 394 " - pdb=" SG CYS D 417 " distance=2.03 Simple disulfide: pdb=" SG CYS G 71 " - pdb=" SG CYS G 192 " distance=2.03 Simple disulfide: pdb=" SG CYS G 104 " - pdb=" SG CYS G 114 " distance=2.03 Simple disulfide: pdb=" SG CYS G 331 " - pdb=" SG CYS G 340 " distance=2.03 Simple disulfide: pdb=" SG CYS G 355 " - pdb=" SG CYS G 363 " distance=2.03 Simple disulfide: pdb=" SG CYS G 387 " - pdb=" SG CYS G 392 " distance=2.03 Simple disulfide: pdb=" SG CYS G 394 " - pdb=" SG CYS G 417 " distance=2.04 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 Links applied NAG-ASN " NAG A 501 " - " ASN A 67 " " NAG A 502 " - " ASN A 99 " " NAG A 503 " - " ASN A 414 " " NAG A 504 " - " ASN A 464 " " NAG D 501 " - " ASN D 67 " " NAG D 502 " - " ASN D 99 " " NAG D 503 " - " ASN D 414 " " NAG D 504 " - " ASN D 464 " " NAG G 501 " - " ASN G 67 " " NAG G 502 " - " ASN G 99 " " NAG G 503 " - " ASN G 414 " " NAG G 504 " - " ASN G 464 " Time building additional restraints: 4.28 Conformation dependent library (CDL) restraints added in 1.9 seconds 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2472 Finding SS restraints... Secondary structure from input PDB file: 46 helices and 15 sheets defined 38.0% alpha, 32.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.39 Creating SS restraints... Processing helix chain 'A' and resid 29 through 37 removed outlier: 3.570A pdb=" N LYS A 35 " --> pdb=" O GLU A 31 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE A 36 " --> pdb=" O LYS A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 72 removed outlier: 3.568A pdb=" N SER A 69 " --> pdb=" O SER A 66 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N GLN A 70 " --> pdb=" O ASN A 67 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N CYS A 71 " --> pdb=" O MET A 68 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N THR A 72 " --> pdb=" O SER A 69 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 99 removed outlier: 3.611A pdb=" N ASN A 78 " --> pdb=" O SER A 74 " (cutoff:3.500A) Proline residue: A 89 - end of helix removed outlier: 3.720A pdb=" N ILE A 96 " --> pdb=" O GLY A 92 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N TYR A 97 " --> pdb=" O ALA A 93 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 146 removed outlier: 3.849A pdb=" N LYS A 139 " --> pdb=" O TYR A 135 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ASN A 140 " --> pdb=" O GLU A 136 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ASN A 143 " --> pdb=" O LYS A 139 " (cutoff:3.500A) Processing helix chain 'A' and resid 147 through 154 Processing helix chain 'A' and resid 175 through 182 Processing helix chain 'A' and resid 191 through 211 Processing helix chain 'A' and resid 228 through 232 Processing helix chain 'A' and resid 233 through 236 Processing helix chain 'A' and resid 238 through 247 removed outlier: 3.734A pdb=" N LEU A 242 " --> pdb=" O ASN A 238 " (cutoff:3.500A) Processing helix chain 'A' and resid 252 through 259 Processing helix chain 'A' and resid 349 through 357 Processing helix chain 'A' and resid 359 through 363 Processing helix chain 'A' and resid 437 through 441 Processing helix chain 'A' and resid 452 through 468 removed outlier: 3.894A pdb=" N SER A 457 " --> pdb=" O LYS A 453 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLN A 465 " --> pdb=" O SER A 461 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 37 Processing helix chain 'D' and resid 65 through 69 removed outlier: 3.506A pdb=" N SER D 69 " --> pdb=" O SER D 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 74 through 100 Proline residue: D 89 - end of helix removed outlier: 3.643A pdb=" N ILE D 96 " --> pdb=" O GLY D 92 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N TYR D 97 " --> pdb=" O ALA D 93 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ASN D 100 " --> pdb=" O ILE D 96 " (cutoff:3.500A) Processing helix chain 'D' and resid 125 through 146 removed outlier: 3.785A pdb=" N LYS D 139 " --> pdb=" O TYR D 135 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N ASN D 140 " --> pdb=" O GLU D 136 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ASN D 143 " --> pdb=" O LYS D 139 " (cutoff:3.500A) Processing helix chain 'D' and resid 147 through 154 Processing helix chain 'D' and resid 175 through 182 Processing helix chain 'D' and resid 191 through 211 Processing helix chain 'D' and resid 228 through 232 Processing helix chain 'D' and resid 233 through 236 Processing helix chain 'D' and resid 238 through 247 removed outlier: 3.701A pdb=" N LEU D 242 " --> pdb=" O ASN D 238 " (cutoff:3.500A) Processing helix chain 'D' and resid 252 through 259 Processing helix chain 'D' and resid 328 through 331 Processing helix chain 'D' and resid 349 through 357 Processing helix chain 'D' and resid 359 through 363 removed outlier: 3.605A pdb=" N LYS D 362 " --> pdb=" O SER D 359 " (cutoff:3.500A) Processing helix chain 'D' and resid 437 through 441 Processing helix chain 'D' and resid 452 through 468 removed outlier: 3.919A pdb=" N SER D 457 " --> pdb=" O LYS D 453 " (cutoff:3.500A) Processing helix chain 'G' and resid 29 through 37 removed outlier: 3.602A pdb=" N LYS G 35 " --> pdb=" O GLU G 31 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE G 36 " --> pdb=" O LYS G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 65 through 72 removed outlier: 5.194A pdb=" N GLN G 70 " --> pdb=" O ASN G 67 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N THR G 72 " --> pdb=" O SER G 69 " (cutoff:3.500A) Processing helix chain 'G' and resid 74 through 99 removed outlier: 3.746A pdb=" N ASN G 78 " --> pdb=" O SER G 74 " (cutoff:3.500A) Proline residue: G 89 - end of helix removed outlier: 3.707A pdb=" N ILE G 96 " --> pdb=" O GLY G 92 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N TYR G 97 " --> pdb=" O ALA G 93 " (cutoff:3.500A) Processing helix chain 'G' and resid 125 through 146 removed outlier: 3.897A pdb=" N LYS G 139 " --> pdb=" O TYR G 135 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N ASN G 140 " --> pdb=" O GLU G 136 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ASN G 143 " --> pdb=" O LYS G 139 " (cutoff:3.500A) Processing helix chain 'G' and resid 147 through 153 Processing helix chain 'G' and resid 175 through 182 Processing helix chain 'G' and resid 191 through 211 Processing helix chain 'G' and resid 228 through 232 Processing helix chain 'G' and resid 233 through 236 Processing helix chain 'G' and resid 238 through 247 removed outlier: 3.591A pdb=" N LEU G 242 " --> pdb=" O ASN G 238 " (cutoff:3.500A) Processing helix chain 'G' and resid 252 through 259 Processing helix chain 'G' and resid 349 through 357 Processing helix chain 'G' and resid 358 through 363 removed outlier: 5.647A pdb=" N GLU G 361 " --> pdb=" O GLY G 358 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS G 362 " --> pdb=" O SER G 359 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 441 Processing helix chain 'G' and resid 452 through 468 Processing sheet with id=AA1, first strand: chain 'A' and resid 158 through 161 removed outlier: 4.601A pdb=" N TYR A 170 " --> pdb=" O ASP A 56 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LYS A 40 " --> pdb=" O LEU A 297 " (cutoff:3.500A) removed outlier: 5.513A pdb=" N LEU A 297 " --> pdb=" O LYS A 40 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N VAL A 42 " --> pdb=" O GLU A 295 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N TYR A 46 " --> pdb=" O ALA A 291 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ALA A 291 " --> pdb=" O TYR A 46 " (cutoff:3.500A) removed outlier: 10.388A pdb=" N ILE A 48 " --> pdb=" O GLN A 289 " (cutoff:3.500A) removed outlier: 9.662A pdb=" N GLN A 289 " --> pdb=" O ILE A 48 " (cutoff:3.500A) removed outlier: 9.323A pdb=" N SER A 50 " --> pdb=" O GLU A 287 " (cutoff:3.500A) removed outlier: 9.047A pdb=" N GLU A 287 " --> pdb=" O SER A 50 " (cutoff:3.500A) removed outlier: 10.600A pdb=" N LEU A 285 " --> pdb=" O PRO A 52 " (cutoff:3.500A) removed outlier: 9.047A pdb=" N THR A 54 " --> pdb=" O PRO A 283 " (cutoff:3.500A) removed outlier: 9.643A pdb=" N ASP A 56 " --> pdb=" O TYR A 281 " (cutoff:3.500A) removed outlier: 9.481A pdb=" N TYR A 281 " --> pdb=" O ASP A 56 " (cutoff:3.500A) removed outlier: 9.614A pdb=" N VAL A 58 " --> pdb=" O ARG A 279 " (cutoff:3.500A) removed outlier: 9.490A pdb=" N ARG A 279 " --> pdb=" O VAL A 58 " (cutoff:3.500A) removed outlier: 9.556A pdb=" N LYS A 60 " --> pdb=" O ILE A 277 " (cutoff:3.500A) removed outlier: 9.839A pdb=" N ILE A 277 " --> pdb=" O LYS A 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 275 through 298 current: chain 'A' and resid 332 through 333 Processing sheet with id=AA2, first strand: chain 'A' and resid 226 through 227 removed outlier: 4.337A pdb=" N MET A 226 " --> pdb=" O GLY A 264 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N THR A 263 " --> pdb=" O TYR A 281 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ILE A 277 " --> pdb=" O ILE A 267 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N VAL A 269 " --> pdb=" O TYR A 275 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N TYR A 275 " --> pdb=" O VAL A 269 " (cutoff:3.500A) removed outlier: 9.839A pdb=" N ILE A 277 " --> pdb=" O LYS A 60 " (cutoff:3.500A) removed outlier: 9.556A pdb=" N LYS A 60 " --> pdb=" O ILE A 277 " (cutoff:3.500A) removed outlier: 9.490A pdb=" N ARG A 279 " --> pdb=" O VAL A 58 " (cutoff:3.500A) removed outlier: 9.614A pdb=" N VAL A 58 " --> pdb=" O ARG A 279 " (cutoff:3.500A) removed outlier: 9.481A pdb=" N TYR A 281 " --> pdb=" O ASP A 56 " (cutoff:3.500A) removed outlier: 9.643A pdb=" N ASP A 56 " --> pdb=" O TYR A 281 " (cutoff:3.500A) removed outlier: 9.047A pdb=" N THR A 54 " --> pdb=" O PRO A 283 " (cutoff:3.500A) removed outlier: 10.600A pdb=" N LEU A 285 " --> pdb=" O PRO A 52 " (cutoff:3.500A) removed outlier: 9.047A pdb=" N GLU A 287 " --> pdb=" O SER A 50 " (cutoff:3.500A) removed outlier: 9.323A pdb=" N SER A 50 " --> pdb=" O GLU A 287 " (cutoff:3.500A) removed outlier: 9.662A pdb=" N GLN A 289 " --> pdb=" O ILE A 48 " (cutoff:3.500A) removed outlier: 10.388A pdb=" N ILE A 48 " --> pdb=" O GLN A 289 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ALA A 291 " --> pdb=" O TYR A 46 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N TYR A 46 " --> pdb=" O ALA A 291 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N VAL A 42 " --> pdb=" O GLU A 295 " (cutoff:3.500A) removed outlier: 5.513A pdb=" N LEU A 297 " --> pdb=" O LYS A 40 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LYS A 40 " --> pdb=" O LEU A 297 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 38 through 60 current: chain 'A' and resid 322 through 326 Processing sheet with id=AA3, first strand: chain 'A' and resid 101 through 103 removed outlier: 3.563A pdb=" N HIS A 102 " --> pdb=" O CYS A 114 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 122 through 124 Processing sheet with id=AA5, first strand: chain 'A' and resid 301 through 302 removed outlier: 5.951A pdb=" N ARG A 365 " --> pdb=" O VAL A 449 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 410 through 412 removed outlier: 3.520A pdb=" N LEU A 383 " --> pdb=" O ILE A 412 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 393 through 394 removed outlier: 6.363A pdb=" N ILE A 426 " --> pdb=" O MET D 115 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 158 through 162 removed outlier: 17.171A pdb=" N THR D 168 " --> pdb=" O PRO D 52 " (cutoff:3.500A) removed outlier: 11.788A pdb=" N THR D 54 " --> pdb=" O THR D 168 " (cutoff:3.500A) removed outlier: 11.260A pdb=" N TYR D 170 " --> pdb=" O THR D 54 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N ASP D 56 " --> pdb=" O TYR D 170 " (cutoff:3.500A) removed outlier: 8.749A pdb=" N PHE D 172 " --> pdb=" O ASP D 56 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N VAL D 58 " --> pdb=" O PHE D 172 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N LYS D 40 " --> pdb=" O LEU D 297 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N LEU D 297 " --> pdb=" O LYS D 40 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N VAL D 42 " --> pdb=" O GLU D 295 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N TYR D 46 " --> pdb=" O ALA D 291 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N ALA D 291 " --> pdb=" O TYR D 46 " (cutoff:3.500A) removed outlier: 10.557A pdb=" N ILE D 48 " --> pdb=" O GLN D 289 " (cutoff:3.500A) removed outlier: 9.588A pdb=" N GLN D 289 " --> pdb=" O ILE D 48 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N SER D 50 " --> pdb=" O GLU D 287 " (cutoff:3.500A) removed outlier: 9.310A pdb=" N GLU D 287 " --> pdb=" O SER D 50 " (cutoff:3.500A) removed outlier: 10.754A pdb=" N LEU D 285 " --> pdb=" O PRO D 52 " (cutoff:3.500A) removed outlier: 9.095A pdb=" N THR D 54 " --> pdb=" O PRO D 283 " (cutoff:3.500A) removed outlier: 9.614A pdb=" N ASP D 56 " --> pdb=" O TYR D 281 " (cutoff:3.500A) removed outlier: 9.476A pdb=" N TYR D 281 " --> pdb=" O ASP D 56 " (cutoff:3.500A) removed outlier: 9.672A pdb=" N VAL D 58 " --> pdb=" O ARG D 279 " (cutoff:3.500A) removed outlier: 9.505A pdb=" N ARG D 279 " --> pdb=" O VAL D 58 " (cutoff:3.500A) removed outlier: 9.501A pdb=" N LYS D 60 " --> pdb=" O ILE D 277 " (cutoff:3.500A) removed outlier: 9.848A pdb=" N ILE D 277 " --> pdb=" O LYS D 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 275 through 298 current: chain 'D' and resid 332 through 333 Processing sheet with id=AA9, first strand: chain 'D' and resid 226 through 227 removed outlier: 4.279A pdb=" N MET D 226 " --> pdb=" O GLY D 264 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR D 263 " --> pdb=" O TYR D 281 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ILE D 277 " --> pdb=" O ILE D 267 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N VAL D 269 " --> pdb=" O TYR D 275 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N TYR D 275 " --> pdb=" O VAL D 269 " (cutoff:3.500A) removed outlier: 9.848A pdb=" N ILE D 277 " --> pdb=" O LYS D 60 " (cutoff:3.500A) removed outlier: 9.501A pdb=" N LYS D 60 " --> pdb=" O ILE D 277 " (cutoff:3.500A) removed outlier: 9.505A pdb=" N ARG D 279 " --> pdb=" O VAL D 58 " (cutoff:3.500A) removed outlier: 9.672A pdb=" N VAL D 58 " --> pdb=" O ARG D 279 " (cutoff:3.500A) removed outlier: 9.476A pdb=" N TYR D 281 " --> pdb=" O ASP D 56 " (cutoff:3.500A) removed outlier: 9.614A pdb=" N ASP D 56 " --> pdb=" O TYR D 281 " (cutoff:3.500A) removed outlier: 9.095A pdb=" N THR D 54 " --> pdb=" O PRO D 283 " (cutoff:3.500A) removed outlier: 10.754A pdb=" N LEU D 285 " --> pdb=" O PRO D 52 " (cutoff:3.500A) removed outlier: 9.310A pdb=" N GLU D 287 " --> pdb=" O SER D 50 " (cutoff:3.500A) removed outlier: 9.647A pdb=" N SER D 50 " --> pdb=" O GLU D 287 " (cutoff:3.500A) removed outlier: 9.588A pdb=" N GLN D 289 " --> pdb=" O ILE D 48 " (cutoff:3.500A) removed outlier: 10.557A pdb=" N ILE D 48 " --> pdb=" O GLN D 289 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N ALA D 291 " --> pdb=" O TYR D 46 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N TYR D 46 " --> pdb=" O ALA D 291 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N VAL D 42 " --> pdb=" O GLU D 295 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N LEU D 297 " --> pdb=" O LYS D 40 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N LYS D 40 " --> pdb=" O LEU D 297 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 38 through 60 current: chain 'D' and resid 322 through 326 Processing sheet with id=AB1, first strand: chain 'D' and resid 301 through 302 Processing sheet with id=AB2, first strand: chain 'D' and resid 410 through 412 Processing sheet with id=AB3, first strand: chain 'D' and resid 399 through 401 removed outlier: 3.513A pdb=" N ARG D 399 " --> pdb=" O CYS D 394 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N CYS D 392 " --> pdb=" O ILE D 401 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLN D 393 " --> pdb=" O VAL D 421 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N ILE D 426 " --> pdb=" O MET G 115 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'G' and resid 158 through 161 removed outlier: 4.496A pdb=" N TYR G 170 " --> pdb=" O ASP G 56 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N LYS G 40 " --> pdb=" O LEU G 297 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N LEU G 297 " --> pdb=" O LYS G 40 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N VAL G 42 " --> pdb=" O GLU G 295 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N TYR G 46 " --> pdb=" O ALA G 291 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N ALA G 291 " --> pdb=" O TYR G 46 " (cutoff:3.500A) removed outlier: 10.377A pdb=" N ILE G 48 " --> pdb=" O GLN G 289 " (cutoff:3.500A) removed outlier: 9.801A pdb=" N GLN G 289 " --> pdb=" O ILE G 48 " (cutoff:3.500A) removed outlier: 9.587A pdb=" N SER G 50 " --> pdb=" O GLU G 287 " (cutoff:3.500A) removed outlier: 9.128A pdb=" N GLU G 287 " --> pdb=" O SER G 50 " (cutoff:3.500A) removed outlier: 10.578A pdb=" N LEU G 285 " --> pdb=" O PRO G 52 " (cutoff:3.500A) removed outlier: 8.764A pdb=" N THR G 54 " --> pdb=" O PRO G 283 " (cutoff:3.500A) removed outlier: 9.588A pdb=" N ASP G 56 " --> pdb=" O TYR G 281 " (cutoff:3.500A) removed outlier: 9.455A pdb=" N TYR G 281 " --> pdb=" O ASP G 56 " (cutoff:3.500A) removed outlier: 9.716A pdb=" N VAL G 58 " --> pdb=" O ARG G 279 " (cutoff:3.500A) removed outlier: 9.511A pdb=" N ARG G 279 " --> pdb=" O VAL G 58 " (cutoff:3.500A) removed outlier: 9.503A pdb=" N LYS G 60 " --> pdb=" O ILE G 277 " (cutoff:3.500A) removed outlier: 9.933A pdb=" N ILE G 277 " --> pdb=" O LYS G 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 275 through 298 current: chain 'G' and resid 332 through 333 Processing sheet with id=AB5, first strand: chain 'G' and resid 226 through 227 removed outlier: 4.309A pdb=" N MET G 226 " --> pdb=" O GLY G 264 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N THR G 263 " --> pdb=" O TYR G 281 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N ILE G 277 " --> pdb=" O ILE G 267 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N VAL G 269 " --> pdb=" O TYR G 275 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N TYR G 275 " --> pdb=" O VAL G 269 " (cutoff:3.500A) removed outlier: 9.933A pdb=" N ILE G 277 " --> pdb=" O LYS G 60 " (cutoff:3.500A) removed outlier: 9.503A pdb=" N LYS G 60 " --> pdb=" O ILE G 277 " (cutoff:3.500A) removed outlier: 9.511A pdb=" N ARG G 279 " --> pdb=" O VAL G 58 " (cutoff:3.500A) removed outlier: 9.716A pdb=" N VAL G 58 " --> pdb=" O ARG G 279 " (cutoff:3.500A) removed outlier: 9.455A pdb=" N TYR G 281 " --> pdb=" O ASP G 56 " (cutoff:3.500A) removed outlier: 9.588A pdb=" N ASP G 56 " --> pdb=" O TYR G 281 " (cutoff:3.500A) removed outlier: 8.764A pdb=" N THR G 54 " --> pdb=" O PRO G 283 " (cutoff:3.500A) removed outlier: 10.578A pdb=" N LEU G 285 " --> pdb=" O PRO G 52 " (cutoff:3.500A) removed outlier: 9.128A pdb=" N GLU G 287 " --> pdb=" O SER G 50 " (cutoff:3.500A) removed outlier: 9.587A pdb=" N SER G 50 " --> pdb=" O GLU G 287 " (cutoff:3.500A) removed outlier: 9.801A pdb=" N GLN G 289 " --> pdb=" O ILE G 48 " (cutoff:3.500A) removed outlier: 10.377A pdb=" N ILE G 48 " --> pdb=" O GLN G 289 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N ALA G 291 " --> pdb=" O TYR G 46 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N TYR G 46 " --> pdb=" O ALA G 291 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N VAL G 42 " --> pdb=" O GLU G 295 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N LEU G 297 " --> pdb=" O LYS G 40 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N LYS G 40 " --> pdb=" O LEU G 297 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 38 through 60 current: chain 'G' and resid 322 through 326 Processing sheet with id=AB6, first strand: chain 'G' and resid 301 through 303 402 hydrogen bonds defined for protein. 1101 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 3.24 Time building geometry restraints manager: 4.65 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 3287 1.35 - 1.47: 2231 1.47 - 1.59: 4751 1.59 - 1.71: 0 1.71 - 1.83: 96 Bond restraints: 10365 Sorted by residual: bond pdb=" N VAL G 369 " pdb=" CA VAL G 369 " ideal model delta sigma weight residual 1.456 1.494 -0.038 1.08e-02 8.57e+03 1.25e+01 bond pdb=" N SER G 370 " pdb=" CA SER G 370 " ideal model delta sigma weight residual 1.454 1.487 -0.033 1.21e-02 6.83e+03 7.43e+00 bond pdb=" N VAL G 368 " pdb=" CA VAL G 368 " ideal model delta sigma weight residual 1.459 1.494 -0.035 1.29e-02 6.01e+03 7.37e+00 bond pdb=" N VAL A 369 " pdb=" CA VAL A 369 " ideal model delta sigma weight residual 1.459 1.493 -0.034 1.25e-02 6.40e+03 7.31e+00 bond pdb=" N CYS G 104 " pdb=" CA CYS G 104 " ideal model delta sigma weight residual 1.455 1.487 -0.031 1.23e-02 6.61e+03 6.52e+00 ... (remaining 10360 not shown) Histogram of bond angle deviations from ideal: 99.17 - 106.12: 210 106.12 - 113.07: 5915 113.07 - 120.02: 3397 120.02 - 126.97: 4504 126.97 - 133.92: 59 Bond angle restraints: 14085 Sorted by residual: angle pdb=" N VAL G 369 " pdb=" CA VAL G 369 " pdb=" C VAL G 369 " ideal model delta sigma weight residual 113.42 108.90 4.52 1.17e+00 7.31e-01 1.49e+01 angle pdb=" CA SER G 370 " pdb=" C SER G 370 " pdb=" O SER G 370 " ideal model delta sigma weight residual 121.72 118.10 3.62 1.18e+00 7.18e-01 9.42e+00 angle pdb=" CA GLU A 163 " pdb=" CB GLU A 163 " pdb=" CG GLU A 163 " ideal model delta sigma weight residual 114.10 120.23 -6.13 2.00e+00 2.50e-01 9.38e+00 angle pdb=" CA GLU G 406 " pdb=" CB GLU G 406 " pdb=" CG GLU G 406 " ideal model delta sigma weight residual 114.10 120.12 -6.02 2.00e+00 2.50e-01 9.06e+00 angle pdb=" CA ARG A 399 " pdb=" C ARG A 399 " pdb=" O ARG A 399 " ideal model delta sigma weight residual 121.58 118.12 3.46 1.16e+00 7.43e-01 8.92e+00 ... (remaining 14080 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 5781 17.95 - 35.89: 557 35.89 - 53.84: 151 53.84 - 71.79: 36 71.79 - 89.74: 12 Dihedral angle restraints: 6537 sinusoidal: 2709 harmonic: 3828 Sorted by residual: dihedral pdb=" CB CYS A 71 " pdb=" SG CYS A 71 " pdb=" SG CYS A 192 " pdb=" CB CYS A 192 " ideal model delta sinusoidal sigma weight residual -86.00 -160.15 74.15 1 1.00e+01 1.00e-02 6.98e+01 dihedral pdb=" CB CYS D 71 " pdb=" SG CYS D 71 " pdb=" SG CYS D 192 " pdb=" CB CYS D 192 " ideal model delta sinusoidal sigma weight residual -86.00 -159.92 73.92 1 1.00e+01 1.00e-02 6.94e+01 dihedral pdb=" CB CYS G 394 " pdb=" SG CYS G 394 " pdb=" SG CYS G 417 " pdb=" CB CYS G 417 " ideal model delta sinusoidal sigma weight residual -86.00 -156.13 70.13 1 1.00e+01 1.00e-02 6.34e+01 ... (remaining 6534 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 1242 0.043 - 0.086: 321 0.086 - 0.129: 183 0.129 - 0.172: 10 0.172 - 0.215: 2 Chirality restraints: 1758 Sorted by residual: chirality pdb=" CA CYS A 394 " pdb=" N CYS A 394 " pdb=" C CYS A 394 " pdb=" CB CYS A 394 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.21 2.00e-01 2.50e+01 1.15e+00 chirality pdb=" CA VAL A 369 " pdb=" N VAL A 369 " pdb=" C VAL A 369 " pdb=" CB VAL A 369 " both_signs ideal model delta sigma weight residual False 2.44 2.65 -0.21 2.00e-01 2.50e+01 1.07e+00 chirality pdb=" CA VAL D 105 " pdb=" N VAL D 105 " pdb=" C VAL D 105 " pdb=" CB VAL D 105 " both_signs ideal model delta sigma weight residual False 2.44 2.61 -0.17 2.00e-01 2.50e+01 7.14e-01 ... (remaining 1755 not shown) Planarity restraints: 1779 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA HIS D 102 " 0.023 2.00e-02 2.50e+03 4.68e-02 2.19e+01 pdb=" C HIS D 102 " -0.081 2.00e-02 2.50e+03 pdb=" O HIS D 102 " 0.030 2.00e-02 2.50e+03 pdb=" N ASP D 103 " 0.028 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN A 393 " 0.009 2.00e-02 2.50e+03 1.88e-02 3.53e+00 pdb=" C GLN A 393 " -0.032 2.00e-02 2.50e+03 pdb=" O GLN A 393 " 0.013 2.00e-02 2.50e+03 pdb=" N CYS A 394 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ILE D 190 " 0.031 5.00e-02 4.00e+02 4.65e-02 3.46e+00 pdb=" N PRO D 191 " -0.080 5.00e-02 4.00e+02 pdb=" CA PRO D 191 " 0.024 5.00e-02 4.00e+02 pdb=" CD PRO D 191 " 0.026 5.00e-02 4.00e+02 ... (remaining 1776 not shown) Histogram of nonbonded interaction distances: 2.03 - 2.60: 142 2.60 - 3.18: 9281 3.18 - 3.75: 15647 3.75 - 4.33: 21809 4.33 - 4.90: 35569 Nonbonded interactions: 82448 Sorted by model distance: nonbonded pdb=" O HIS A 372 " pdb=" ND1 HIS A 372 " model vdw 2.029 2.520 nonbonded pdb=" O HIS G 372 " pdb=" ND1 HIS G 372 " model vdw 2.051 2.520 nonbonded pdb=" N GLU D 361 " pdb=" OE1 GLU D 361 " model vdw 2.094 2.520 nonbonded pdb=" N GLU A 361 " pdb=" OE1 GLU A 361 " model vdw 2.121 2.520 nonbonded pdb=" N GLU D 287 " pdb=" OE1 GLU D 287 " model vdw 2.157 2.520 ... (remaining 82443 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' selection = chain 'D' selection = chain 'G' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.310 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: 0.010 Extract box with map and model: 6.270 Check model and map are aligned: 0.170 Set scattering table: 0.110 Process input model: 31.580 Find NCS groups from input model: 0.730 Set up NCS constraints: 0.050 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:13.370 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 53.610 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6401 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 : 0.004 0.038 10365 Z= 0.242 Angle : 0.609 7.979 14085 Z= 0.335 Chirality : 0.047 0.215 1758 Planarity : 0.003 0.047 1767 Dihedral : 15.289 89.737 4011 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 11.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 2.15 % Allowed : 23.20 % Favored : 74.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.46 (0.24), residues: 1296 helix: 1.98 (0.27), residues: 411 sheet: 0.46 (0.31), residues: 270 loop : -0.96 (0.24), residues: 615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP G 308 HIS 0.003 0.001 HIS G 372 PHE 0.008 0.001 PHE A 301 TYR 0.016 0.001 TYR G 248 ARG 0.008 0.000 ARG G 399 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 215 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 190 time to evaluate : 1.244 Fit side-chains revert: symmetry clash REVERT: A 34 SER cc_start: 0.7653 (p) cc_final: 0.7451 (p) REVERT: A 45 LYS cc_start: 0.7215 (mtmt) cc_final: 0.6217 (mmtt) REVERT: A 77 GLU cc_start: 0.6555 (mm-30) cc_final: 0.5755 (tt0) REVERT: A 138 MET cc_start: 0.6163 (tpt) cc_final: 0.5917 (tpt) REVERT: A 177 ASP cc_start: 0.6962 (t0) cc_final: 0.6700 (p0) REVERT: A 220 ASP cc_start: 0.6667 (p0) cc_final: 0.5817 (m-30) REVERT: A 226 MET cc_start: 0.8083 (ttm) cc_final: 0.7744 (ttm) REVERT: A 290 GLN cc_start: 0.7925 (mm-40) cc_final: 0.7719 (mp10) REVERT: A 320 ASN cc_start: 0.7367 (t0) cc_final: 0.6939 (m110) REVERT: A 322 LEU cc_start: 0.7050 (mm) cc_final: 0.6583 (mt) REVERT: A 342 GLN cc_start: 0.7510 (mt0) cc_final: 0.6488 (tt0) REVERT: A 375 ARG cc_start: 0.7734 (mtt90) cc_final: 0.7395 (mtt90) REVERT: A 380 ASN cc_start: 0.7659 (OUTLIER) cc_final: 0.7369 (m-40) REVERT: D 102 HIS cc_start: 0.4305 (OUTLIER) cc_final: 0.3580 (m-70) REVERT: D 138 MET cc_start: 0.5861 (ttp) cc_final: 0.4080 (mmm) REVERT: D 146 LYS cc_start: 0.7379 (ttmt) cc_final: 0.7132 (mttp) REVERT: D 177 ASP cc_start: 0.6923 (t0) cc_final: 0.6680 (p0) REVERT: D 214 PHE cc_start: 0.8291 (m-80) cc_final: 0.8070 (m-80) REVERT: D 290 GLN cc_start: 0.8030 (mm-40) cc_final: 0.7774 (mp10) REVERT: D 320 ASN cc_start: 0.7212 (t0) cc_final: 0.6867 (m110) REVERT: D 322 LEU cc_start: 0.7443 (mm) cc_final: 0.6988 (mt) REVERT: D 325 ASN cc_start: 0.7835 (m-40) cc_final: 0.7388 (t160) REVERT: D 391 THR cc_start: 0.8484 (m) cc_final: 0.8180 (p) REVERT: D 393 GLN cc_start: 0.7546 (pt0) cc_final: 0.7346 (pp30) REVERT: D 396 THR cc_start: 0.7037 (OUTLIER) cc_final: 0.6593 (p) REVERT: G 45 LYS cc_start: 0.7340 (mtmt) cc_final: 0.6448 (mmpt) REVERT: G 77 GLU cc_start: 0.6440 (mm-30) cc_final: 0.5623 (tt0) REVERT: G 136 GLU cc_start: 0.6896 (OUTLIER) cc_final: 0.6661 (mt-10) REVERT: G 140 ASN cc_start: 0.6982 (t0) cc_final: 0.6527 (t0) REVERT: G 146 LYS cc_start: 0.7455 (ttmt) cc_final: 0.7115 (mtmm) REVERT: G 226 MET cc_start: 0.7807 (ttp) cc_final: 0.7410 (ttm) REVERT: G 290 GLN cc_start: 0.7927 (mm-40) cc_final: 0.7701 (mp10) REVERT: G 322 LEU cc_start: 0.7197 (mm) cc_final: 0.6620 (mt) REVERT: G 337 SER cc_start: 0.8428 (OUTLIER) cc_final: 0.7965 (p) REVERT: G 342 GLN cc_start: 0.7024 (mt0) cc_final: 0.6037 (tt0) REVERT: G 379 SER cc_start: 0.7572 (OUTLIER) cc_final: 0.7218 (p) REVERT: G 380 ASN cc_start: 0.7539 (m110) cc_final: 0.7245 (m110) REVERT: G 426 ILE cc_start: 0.7091 (mt) cc_final: 0.6758 (mp) outliers start: 25 outliers final: 8 residues processed: 213 average time/residue: 0.7387 time to fit residues: 176.2196 Evaluate side-chains 140 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 126 time to evaluate : 1.043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 208 SER Chi-restraints excluded: chain A residue 380 ASN Chi-restraints excluded: chain A residue 440 SER Chi-restraints excluded: chain D residue 102 HIS Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 396 THR Chi-restraints excluded: chain D residue 440 SER Chi-restraints excluded: chain G residue 120 ILE Chi-restraints excluded: chain G residue 136 GLU Chi-restraints excluded: chain G residue 326 ILE Chi-restraints excluded: chain G residue 337 SER Chi-restraints excluded: chain G residue 355 CYS Chi-restraints excluded: chain G residue 379 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 108 optimal weight: 0.7980 chunk 97 optimal weight: 0.3980 chunk 54 optimal weight: 0.6980 chunk 33 optimal weight: 0.9990 chunk 65 optimal weight: 0.5980 chunk 52 optimal weight: 1.9990 chunk 101 optimal weight: 3.9990 chunk 39 optimal weight: 1.9990 chunk 61 optimal weight: 1.9990 chunk 75 optimal weight: 1.9990 chunk 117 optimal weight: 1.9990 overall best weight: 0.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 140 ASN A 229 GLN ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 380 ASN D 229 GLN ** D 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 102 HIS ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 229 GLN G 303 ASN G 325 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6443 moved from start: 0.1194 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 10365 Z= 0.223 Angle : 0.602 12.485 14085 Z= 0.307 Chirality : 0.047 0.278 1758 Planarity : 0.004 0.030 1767 Dihedral : 6.191 57.139 1659 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 7.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.16 % Favored : 97.84 % Rotamer: Outliers : 5.41 % Allowed : 19.59 % Favored : 75.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.23), residues: 1296 helix: 1.70 (0.26), residues: 408 sheet: 0.31 (0.31), residues: 273 loop : -0.95 (0.24), residues: 615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP G 308 HIS 0.002 0.001 HIS A 372 PHE 0.012 0.001 PHE G 253 TYR 0.014 0.001 TYR G 135 ARG 0.006 0.000 ARG G 399 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 187 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 124 time to evaluate : 1.271 Fit side-chains REVERT: A 32 LYS cc_start: 0.7384 (mttm) cc_final: 0.6993 (mttm) REVERT: A 45 LYS cc_start: 0.7068 (mtmt) cc_final: 0.5993 (mmpt) REVERT: A 77 GLU cc_start: 0.6570 (mm-30) cc_final: 0.5906 (tt0) REVERT: A 138 MET cc_start: 0.6061 (tpt) cc_final: 0.5830 (tpt) REVERT: A 220 ASP cc_start: 0.6828 (p0) cc_final: 0.6111 (m-30) REVERT: A 226 MET cc_start: 0.7856 (ttm) cc_final: 0.7539 (ttm) REVERT: A 261 SER cc_start: 0.8457 (OUTLIER) cc_final: 0.7983 (m) REVERT: A 290 GLN cc_start: 0.7959 (mm-40) cc_final: 0.7721 (mp10) REVERT: A 320 ASN cc_start: 0.7423 (t0) cc_final: 0.6953 (m110) REVERT: A 322 LEU cc_start: 0.7016 (OUTLIER) cc_final: 0.6507 (mt) REVERT: A 375 ARG cc_start: 0.7761 (mtt90) cc_final: 0.7537 (mtt90) REVERT: D 45 LYS cc_start: 0.6981 (OUTLIER) cc_final: 0.6104 (mtpt) REVERT: D 135 TYR cc_start: 0.7297 (t80) cc_final: 0.7093 (t80) REVERT: D 138 MET cc_start: 0.5806 (ttp) cc_final: 0.4441 (tpp) REVERT: D 177 ASP cc_start: 0.6849 (t0) cc_final: 0.6634 (p0) REVERT: D 189 LYS cc_start: 0.7485 (OUTLIER) cc_final: 0.6611 (mtmt) REVERT: D 290 GLN cc_start: 0.7923 (mm-40) cc_final: 0.7637 (mp10) REVERT: D 320 ASN cc_start: 0.7234 (t0) cc_final: 0.6821 (m110) REVERT: D 322 LEU cc_start: 0.7460 (mm) cc_final: 0.6952 (mt) REVERT: D 325 ASN cc_start: 0.7439 (m-40) cc_final: 0.6864 (t0) REVERT: D 391 THR cc_start: 0.8426 (m) cc_final: 0.8076 (t) REVERT: D 393 GLN cc_start: 0.7500 (pt0) cc_final: 0.7274 (pt0) REVERT: G 45 LYS cc_start: 0.6934 (mtmt) cc_final: 0.6328 (mmpt) REVERT: G 77 GLU cc_start: 0.6563 (mm-30) cc_final: 0.5760 (tt0) REVERT: G 140 ASN cc_start: 0.6585 (t0) cc_final: 0.6381 (t0) REVERT: G 146 LYS cc_start: 0.7480 (ttmt) cc_final: 0.7156 (mtmm) REVERT: G 226 MET cc_start: 0.7616 (ttp) cc_final: 0.7303 (ttm) REVERT: G 290 GLN cc_start: 0.7932 (mm-40) cc_final: 0.7595 (mp10) REVERT: G 322 LEU cc_start: 0.7030 (mm) cc_final: 0.6450 (mt) REVERT: G 337 SER cc_start: 0.8566 (t) cc_final: 0.8260 (p) REVERT: G 342 GLN cc_start: 0.7092 (mt0) cc_final: 0.6121 (tt0) REVERT: G 426 ILE cc_start: 0.7216 (mt) cc_final: 0.6930 (mp) outliers start: 63 outliers final: 21 residues processed: 176 average time/residue: 0.8172 time to fit residues: 160.1571 Evaluate side-chains 142 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 117 time to evaluate : 1.080 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 255 ASP Chi-restraints excluded: chain A residue 261 SER Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 355 CYS Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 440 SER Chi-restraints excluded: chain D residue 45 LYS Chi-restraints excluded: chain D residue 61 MET Chi-restraints excluded: chain D residue 76 MET Chi-restraints excluded: chain D residue 102 HIS Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 255 ASP Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 368 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 440 SER Chi-restraints excluded: chain D residue 463 MET Chi-restraints excluded: chain G residue 255 ASP Chi-restraints excluded: chain G residue 300 SER Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 355 CYS Chi-restraints excluded: chain G residue 390 VAL Chi-restraints excluded: chain G residue 440 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 65 optimal weight: 0.7980 chunk 36 optimal weight: 4.9990 chunk 97 optimal weight: 0.8980 chunk 79 optimal weight: 0.1980 chunk 32 optimal weight: 0.9990 chunk 117 optimal weight: 5.9990 chunk 126 optimal weight: 2.9990 chunk 104 optimal weight: 3.9990 chunk 116 optimal weight: 0.8980 chunk 40 optimal weight: 0.7980 chunk 94 optimal weight: 3.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 140 ASN A 229 GLN ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 229 GLN D 305 ASN ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 229 GLN G 303 ASN G 468 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6462 moved from start: 0.1690 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 10365 Z= 0.207 Angle : 0.552 10.285 14085 Z= 0.280 Chirality : 0.047 0.277 1758 Planarity : 0.003 0.030 1767 Dihedral : 5.444 56.380 1645 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 7.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 4.55 % Allowed : 20.27 % Favored : 75.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.23), residues: 1296 helix: 1.54 (0.26), residues: 411 sheet: 0.18 (0.30), residues: 273 loop : -0.91 (0.24), residues: 612 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP A 308 HIS 0.002 0.000 HIS G 102 PHE 0.009 0.001 PHE G 253 TYR 0.012 0.001 TYR D 438 ARG 0.004 0.000 ARG G 399 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 128 time to evaluate : 1.087 Fit side-chains REVERT: A 32 LYS cc_start: 0.7409 (mttm) cc_final: 0.7017 (mttm) REVERT: A 45 LYS cc_start: 0.7065 (mtmt) cc_final: 0.6034 (mmpt) REVERT: A 77 GLU cc_start: 0.6621 (mm-30) cc_final: 0.5945 (tt0) REVERT: A 138 MET cc_start: 0.6024 (tpt) cc_final: 0.5764 (tpt) REVERT: A 220 ASP cc_start: 0.6802 (p0) cc_final: 0.6060 (m-30) REVERT: A 226 MET cc_start: 0.7854 (ttm) cc_final: 0.7491 (ttm) REVERT: A 261 SER cc_start: 0.8476 (OUTLIER) cc_final: 0.7973 (m) REVERT: A 290 GLN cc_start: 0.7988 (mm-40) cc_final: 0.7729 (mp10) REVERT: A 320 ASN cc_start: 0.7461 (t0) cc_final: 0.6955 (m110) REVERT: A 322 LEU cc_start: 0.7026 (OUTLIER) cc_final: 0.6522 (mt) REVERT: A 371 SER cc_start: 0.7690 (OUTLIER) cc_final: 0.6986 (p) REVERT: D 138 MET cc_start: 0.5695 (ttp) cc_final: 0.4880 (tpp) REVERT: D 290 GLN cc_start: 0.7938 (mm-40) cc_final: 0.7642 (mp10) REVERT: D 320 ASN cc_start: 0.7167 (t0) cc_final: 0.6744 (m110) REVERT: D 322 LEU cc_start: 0.7356 (mm) cc_final: 0.6809 (mt) REVERT: D 325 ASN cc_start: 0.7539 (m-40) cc_final: 0.6847 (t0) REVERT: D 337 SER cc_start: 0.8629 (OUTLIER) cc_final: 0.8282 (p) REVERT: D 354 GLU cc_start: 0.7397 (mm-30) cc_final: 0.7182 (mp0) REVERT: D 391 THR cc_start: 0.8470 (m) cc_final: 0.8082 (t) REVERT: D 393 GLN cc_start: 0.7516 (pt0) cc_final: 0.7224 (pt0) REVERT: G 45 LYS cc_start: 0.6860 (mtmt) cc_final: 0.6277 (mmpt) REVERT: G 77 GLU cc_start: 0.6426 (mm-30) cc_final: 0.5721 (tt0) REVERT: G 226 MET cc_start: 0.7546 (ttp) cc_final: 0.7165 (ttm) REVERT: G 289 GLN cc_start: 0.8019 (mm110) cc_final: 0.7702 (mp10) REVERT: G 290 GLN cc_start: 0.7913 (mm-40) cc_final: 0.7551 (mp10) REVERT: G 322 LEU cc_start: 0.6927 (mm) cc_final: 0.6335 (mt) REVERT: G 325 ASN cc_start: 0.7052 (m110) cc_final: 0.6465 (m110) REVERT: G 336 ARG cc_start: 0.7435 (mmm-85) cc_final: 0.6348 (tpt170) REVERT: G 337 SER cc_start: 0.8545 (t) cc_final: 0.8145 (p) REVERT: G 342 GLN cc_start: 0.7136 (mt0) cc_final: 0.6128 (tt0) REVERT: G 362 LYS cc_start: 0.7142 (OUTLIER) cc_final: 0.6894 (mttp) REVERT: G 371 SER cc_start: 0.7404 (OUTLIER) cc_final: 0.6823 (p) REVERT: G 426 ILE cc_start: 0.7212 (mt) cc_final: 0.6978 (mp) outliers start: 53 outliers final: 26 residues processed: 172 average time/residue: 0.9289 time to fit residues: 176.4699 Evaluate side-chains 148 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 116 time to evaluate : 1.177 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 255 ASP Chi-restraints excluded: chain A residue 261 SER Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 349 THR Chi-restraints excluded: chain A residue 355 CYS Chi-restraints excluded: chain A residue 356 LEU Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 371 SER Chi-restraints excluded: chain A residue 392 CYS Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain D residue 61 MET Chi-restraints excluded: chain D residue 76 MET Chi-restraints excluded: chain D residue 102 HIS Chi-restraints excluded: chain D residue 255 ASP Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 355 CYS Chi-restraints excluded: chain D residue 368 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 463 MET Chi-restraints excluded: chain G residue 255 ASP Chi-restraints excluded: chain G residue 326 ILE Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 355 CYS Chi-restraints excluded: chain G residue 362 LYS Chi-restraints excluded: chain G residue 371 SER Chi-restraints excluded: chain G residue 390 VAL Chi-restraints excluded: chain G residue 440 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 115 optimal weight: 1.9990 chunk 88 optimal weight: 0.6980 chunk 60 optimal weight: 2.9990 chunk 12 optimal weight: 0.6980 chunk 56 optimal weight: 0.0010 chunk 78 optimal weight: 3.9990 chunk 117 optimal weight: 1.9990 chunk 124 optimal weight: 0.8980 chunk 61 optimal weight: 0.4980 chunk 111 optimal weight: 2.9990 chunk 33 optimal weight: 2.9990 overall best weight: 0.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 140 ASN A 229 GLN ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 229 GLN D 305 ASN ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 229 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6458 moved from start: 0.1979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 10365 Z= 0.182 Angle : 0.530 9.514 14085 Z= 0.268 Chirality : 0.046 0.281 1758 Planarity : 0.003 0.030 1767 Dihedral : 5.168 56.324 1643 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 7.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 4.90 % Allowed : 20.62 % Favored : 74.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.23), residues: 1296 helix: 1.65 (0.26), residues: 411 sheet: 0.16 (0.31), residues: 270 loop : -0.81 (0.24), residues: 615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP G 308 HIS 0.001 0.000 HIS G 372 PHE 0.008 0.001 PHE A 450 TYR 0.013 0.001 TYR D 438 ARG 0.003 0.000 ARG G 399 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 122 time to evaluate : 1.204 Fit side-chains REVERT: A 32 LYS cc_start: 0.7379 (mttm) cc_final: 0.6981 (mttm) REVERT: A 45 LYS cc_start: 0.6982 (mtmt) cc_final: 0.5947 (mmtt) REVERT: A 77 GLU cc_start: 0.6573 (mm-30) cc_final: 0.5888 (tt0) REVERT: A 138 MET cc_start: 0.6032 (tpt) cc_final: 0.5766 (tpt) REVERT: A 220 ASP cc_start: 0.6796 (p0) cc_final: 0.6095 (m-30) REVERT: A 226 MET cc_start: 0.7846 (ttm) cc_final: 0.7499 (ttm) REVERT: A 261 SER cc_start: 0.8449 (OUTLIER) cc_final: 0.7965 (m) REVERT: A 290 GLN cc_start: 0.7999 (mm-40) cc_final: 0.7727 (mp10) REVERT: A 320 ASN cc_start: 0.7457 (t0) cc_final: 0.6913 (m110) REVERT: A 322 LEU cc_start: 0.6963 (OUTLIER) cc_final: 0.6427 (mt) REVERT: A 371 SER cc_start: 0.7555 (OUTLIER) cc_final: 0.6816 (p) REVERT: D 45 LYS cc_start: 0.7085 (OUTLIER) cc_final: 0.6153 (mmtt) REVERT: D 138 MET cc_start: 0.5588 (ttp) cc_final: 0.4258 (tpp) REVERT: D 189 LYS cc_start: 0.7528 (OUTLIER) cc_final: 0.6656 (mtmt) REVERT: D 290 GLN cc_start: 0.7973 (mm-40) cc_final: 0.7625 (mp10) REVERT: D 320 ASN cc_start: 0.7178 (t0) cc_final: 0.6739 (m110) REVERT: D 322 LEU cc_start: 0.7264 (mm) cc_final: 0.6702 (mt) REVERT: D 325 ASN cc_start: 0.7454 (m-40) cc_final: 0.6825 (t0) REVERT: D 337 SER cc_start: 0.8644 (OUTLIER) cc_final: 0.8283 (p) REVERT: D 361 GLU cc_start: 0.6909 (OUTLIER) cc_final: 0.6637 (pt0) REVERT: D 391 THR cc_start: 0.8474 (m) cc_final: 0.8085 (t) REVERT: D 393 GLN cc_start: 0.7519 (pt0) cc_final: 0.7216 (pt0) REVERT: G 45 LYS cc_start: 0.6850 (mtmt) cc_final: 0.6456 (mmpt) REVERT: G 77 GLU cc_start: 0.6462 (mm-30) cc_final: 0.5735 (tt0) REVERT: G 146 LYS cc_start: 0.7440 (mttp) cc_final: 0.6730 (mtmm) REVERT: G 226 MET cc_start: 0.7572 (ttp) cc_final: 0.7189 (ttm) REVERT: G 238 ASN cc_start: 0.7304 (t0) cc_final: 0.7073 (t0) REVERT: G 289 GLN cc_start: 0.8028 (mm110) cc_final: 0.7693 (mp10) REVERT: G 290 GLN cc_start: 0.7906 (mm-40) cc_final: 0.7547 (mp10) REVERT: G 322 LEU cc_start: 0.6929 (OUTLIER) cc_final: 0.6326 (mt) REVERT: G 325 ASN cc_start: 0.7018 (OUTLIER) cc_final: 0.6419 (m110) REVERT: G 337 SER cc_start: 0.8411 (t) cc_final: 0.8143 (p) REVERT: G 342 GLN cc_start: 0.7088 (mt0) cc_final: 0.6134 (tt0) REVERT: G 362 LYS cc_start: 0.7049 (OUTLIER) cc_final: 0.6796 (mttp) REVERT: G 371 SER cc_start: 0.7335 (OUTLIER) cc_final: 0.6769 (p) outliers start: 57 outliers final: 25 residues processed: 166 average time/residue: 0.8085 time to fit residues: 149.7966 Evaluate side-chains 149 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 113 time to evaluate : 1.096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 255 ASP Chi-restraints excluded: chain A residue 261 SER Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 355 CYS Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 371 SER Chi-restraints excluded: chain A residue 392 CYS Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain D residue 45 LYS Chi-restraints excluded: chain D residue 61 MET Chi-restraints excluded: chain D residue 76 MET Chi-restraints excluded: chain D residue 102 HIS Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 231 ILE Chi-restraints excluded: chain D residue 255 ASP Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 355 CYS Chi-restraints excluded: chain D residue 361 GLU Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 255 ASP Chi-restraints excluded: chain G residue 322 LEU Chi-restraints excluded: chain G residue 325 ASN Chi-restraints excluded: chain G residue 326 ILE Chi-restraints excluded: chain G residue 328 ILE Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 355 CYS Chi-restraints excluded: chain G residue 362 LYS Chi-restraints excluded: chain G residue 371 SER Chi-restraints excluded: chain G residue 390 VAL Chi-restraints excluded: chain G residue 440 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 103 optimal weight: 3.9990 chunk 70 optimal weight: 2.9990 chunk 1 optimal weight: 0.9980 chunk 92 optimal weight: 1.9990 chunk 51 optimal weight: 0.0770 chunk 106 optimal weight: 0.9980 chunk 86 optimal weight: 5.9990 chunk 0 optimal weight: 4.9990 chunk 63 optimal weight: 1.9990 chunk 111 optimal weight: 0.8980 chunk 31 optimal weight: 0.0980 overall best weight: 0.6138 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 229 GLN A 342 GLN D 229 GLN D 305 ASN G 78 ASN G 145 ASN G 229 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6464 moved from start: 0.2251 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 10365 Z= 0.183 Angle : 0.516 9.539 14085 Z= 0.262 Chirality : 0.046 0.280 1758 Planarity : 0.003 0.031 1767 Dihedral : 5.089 56.377 1643 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.16 % Favored : 97.84 % Rotamer: Outliers : 5.33 % Allowed : 20.27 % Favored : 74.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.23), residues: 1296 helix: 1.64 (0.26), residues: 411 sheet: 0.07 (0.30), residues: 270 loop : -0.77 (0.24), residues: 615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 308 HIS 0.002 0.000 HIS A 372 PHE 0.007 0.001 PHE A 376 TYR 0.013 0.001 TYR D 438 ARG 0.002 0.000 ARG G 399 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 187 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 125 time to evaluate : 1.060 Fit side-chains REVERT: A 32 LYS cc_start: 0.7394 (mttm) cc_final: 0.7000 (mttm) REVERT: A 45 LYS cc_start: 0.6977 (mtmt) cc_final: 0.5976 (mmtt) REVERT: A 77 GLU cc_start: 0.6573 (mm-30) cc_final: 0.5893 (tt0) REVERT: A 138 MET cc_start: 0.6034 (tpt) cc_final: 0.5744 (tpt) REVERT: A 146 LYS cc_start: 0.7326 (OUTLIER) cc_final: 0.7110 (mttp) REVERT: A 220 ASP cc_start: 0.6774 (p0) cc_final: 0.6099 (m-30) REVERT: A 226 MET cc_start: 0.7867 (ttm) cc_final: 0.7460 (ttm) REVERT: A 261 SER cc_start: 0.8461 (OUTLIER) cc_final: 0.7972 (m) REVERT: A 290 GLN cc_start: 0.7983 (mm-40) cc_final: 0.7688 (mp10) REVERT: A 320 ASN cc_start: 0.7485 (t0) cc_final: 0.6937 (m110) REVERT: A 322 LEU cc_start: 0.6905 (OUTLIER) cc_final: 0.6377 (mt) REVERT: A 342 GLN cc_start: 0.7584 (mt0) cc_final: 0.6484 (tt0) REVERT: A 371 SER cc_start: 0.7487 (OUTLIER) cc_final: 0.6752 (p) REVERT: D 138 MET cc_start: 0.5497 (ttp) cc_final: 0.4645 (tpp) REVERT: D 175 LEU cc_start: 0.6432 (OUTLIER) cc_final: 0.6165 (mp) REVERT: D 290 GLN cc_start: 0.7979 (mm-40) cc_final: 0.7605 (mp10) REVERT: D 320 ASN cc_start: 0.7214 (t0) cc_final: 0.6709 (m110) REVERT: D 322 LEU cc_start: 0.7242 (mm) cc_final: 0.6581 (mt) REVERT: D 325 ASN cc_start: 0.7464 (m-40) cc_final: 0.7053 (t0) REVERT: D 337 SER cc_start: 0.8605 (OUTLIER) cc_final: 0.8225 (p) REVERT: D 388 ILE cc_start: 0.7927 (mm) cc_final: 0.7672 (mt) REVERT: D 391 THR cc_start: 0.8465 (m) cc_final: 0.8056 (t) REVERT: D 393 GLN cc_start: 0.7498 (pt0) cc_final: 0.7166 (pt0) REVERT: G 45 LYS cc_start: 0.6889 (mtmt) cc_final: 0.6363 (mmpt) REVERT: G 77 GLU cc_start: 0.6447 (mm-30) cc_final: 0.5736 (tt0) REVERT: G 146 LYS cc_start: 0.7306 (mttp) cc_final: 0.6580 (mtmm) REVERT: G 226 MET cc_start: 0.7533 (ttp) cc_final: 0.7186 (ttm) REVERT: G 238 ASN cc_start: 0.7380 (t0) cc_final: 0.7084 (t0) REVERT: G 289 GLN cc_start: 0.8009 (mm110) cc_final: 0.7739 (mp10) REVERT: G 290 GLN cc_start: 0.7948 (mm-40) cc_final: 0.7558 (mp10) REVERT: G 322 LEU cc_start: 0.6916 (OUTLIER) cc_final: 0.6314 (mt) REVERT: G 325 ASN cc_start: 0.7011 (OUTLIER) cc_final: 0.6405 (m110) REVERT: G 336 ARG cc_start: 0.7512 (mmm-85) cc_final: 0.6416 (tpt170) REVERT: G 337 SER cc_start: 0.8395 (t) cc_final: 0.8103 (p) REVERT: G 342 GLN cc_start: 0.7108 (mt0) cc_final: 0.6157 (tt0) REVERT: G 362 LYS cc_start: 0.7051 (OUTLIER) cc_final: 0.6816 (mttp) REVERT: G 371 SER cc_start: 0.7229 (OUTLIER) cc_final: 0.6678 (p) outliers start: 62 outliers final: 27 residues processed: 172 average time/residue: 0.8535 time to fit residues: 162.5219 Evaluate side-chains 159 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 122 time to evaluate : 1.096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 146 LYS Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 255 ASP Chi-restraints excluded: chain A residue 261 SER Chi-restraints excluded: chain A residue 312 VAL Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 355 CYS Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 371 SER Chi-restraints excluded: chain A residue 392 CYS Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain D residue 61 MET Chi-restraints excluded: chain D residue 74 SER Chi-restraints excluded: chain D residue 76 MET Chi-restraints excluded: chain D residue 102 HIS Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 231 ILE Chi-restraints excluded: chain D residue 255 ASP Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 355 CYS Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 322 LEU Chi-restraints excluded: chain G residue 325 ASN Chi-restraints excluded: chain G residue 326 ILE Chi-restraints excluded: chain G residue 328 ILE Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 355 CYS Chi-restraints excluded: chain G residue 356 LEU Chi-restraints excluded: chain G residue 362 LYS Chi-restraints excluded: chain G residue 371 SER Chi-restraints excluded: chain G residue 390 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 41 optimal weight: 5.9990 chunk 112 optimal weight: 0.3980 chunk 24 optimal weight: 1.9990 chunk 73 optimal weight: 1.9990 chunk 30 optimal weight: 0.0980 chunk 124 optimal weight: 1.9990 chunk 103 optimal weight: 3.9990 chunk 57 optimal weight: 2.9990 chunk 10 optimal weight: 3.9990 chunk 65 optimal weight: 0.7980 chunk 120 optimal weight: 1.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 229 GLN D 229 GLN G 229 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6508 moved from start: 0.2509 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 10365 Z= 0.264 Angle : 0.580 10.430 14085 Z= 0.289 Chirality : 0.048 0.285 1758 Planarity : 0.003 0.033 1767 Dihedral : 5.337 56.700 1643 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 7.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.31 % Favored : 97.69 % Rotamer: Outliers : 5.84 % Allowed : 20.79 % Favored : 73.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.12 (0.23), residues: 1296 helix: 1.26 (0.25), residues: 408 sheet: -0.25 (0.29), residues: 270 loop : -0.88 (0.24), residues: 618 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 308 HIS 0.002 0.000 HIS A 372 PHE 0.009 0.001 PHE G 301 TYR 0.017 0.002 TYR A 275 ARG 0.002 0.000 ARG G 244 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 188 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 120 time to evaluate : 1.163 Fit side-chains REVERT: A 32 LYS cc_start: 0.7384 (mttm) cc_final: 0.6947 (mttm) REVERT: A 77 GLU cc_start: 0.6604 (mm-30) cc_final: 0.5967 (tt0) REVERT: A 138 MET cc_start: 0.6021 (tpt) cc_final: 0.5722 (tpt) REVERT: A 220 ASP cc_start: 0.6878 (p0) cc_final: 0.6044 (m-30) REVERT: A 226 MET cc_start: 0.7711 (ttm) cc_final: 0.7299 (ttm) REVERT: A 261 SER cc_start: 0.8420 (OUTLIER) cc_final: 0.7906 (m) REVERT: A 320 ASN cc_start: 0.7509 (t0) cc_final: 0.6908 (m110) REVERT: A 322 LEU cc_start: 0.6850 (OUTLIER) cc_final: 0.6299 (mt) REVERT: D 138 MET cc_start: 0.5567 (ttp) cc_final: 0.4711 (tpp) REVERT: D 175 LEU cc_start: 0.6426 (OUTLIER) cc_final: 0.6147 (mp) REVERT: D 189 LYS cc_start: 0.7593 (OUTLIER) cc_final: 0.6701 (mtmt) REVERT: D 290 GLN cc_start: 0.7968 (mm-40) cc_final: 0.7521 (mp10) REVERT: D 320 ASN cc_start: 0.7228 (t0) cc_final: 0.6579 (m110) REVERT: D 322 LEU cc_start: 0.7188 (mm) cc_final: 0.6513 (mt) REVERT: D 336 ARG cc_start: 0.6929 (mtm-85) cc_final: 0.5883 (tpt170) REVERT: D 354 GLU cc_start: 0.7436 (mm-30) cc_final: 0.6871 (mp0) REVERT: D 393 GLN cc_start: 0.7509 (pt0) cc_final: 0.7193 (pt0) REVERT: G 45 LYS cc_start: 0.6926 (mtmt) cc_final: 0.6384 (mmpt) REVERT: G 77 GLU cc_start: 0.6346 (mm-30) cc_final: 0.5655 (tt0) REVERT: G 146 LYS cc_start: 0.7176 (mttp) cc_final: 0.6424 (mtmm) REVERT: G 226 MET cc_start: 0.7584 (ttp) cc_final: 0.7212 (ttm) REVERT: G 289 GLN cc_start: 0.7987 (mm110) cc_final: 0.7708 (mp10) REVERT: G 322 LEU cc_start: 0.6955 (OUTLIER) cc_final: 0.6333 (mt) REVERT: G 325 ASN cc_start: 0.7241 (OUTLIER) cc_final: 0.6939 (m110) REVERT: G 336 ARG cc_start: 0.7497 (mmm-85) cc_final: 0.6350 (tpt170) REVERT: G 337 SER cc_start: 0.8523 (t) cc_final: 0.8145 (p) REVERT: G 342 GLN cc_start: 0.7123 (mt0) cc_final: 0.6135 (tt0) REVERT: G 362 LYS cc_start: 0.7034 (OUTLIER) cc_final: 0.6816 (mttp) REVERT: G 371 SER cc_start: 0.7291 (OUTLIER) cc_final: 0.6717 (p) REVERT: G 375 ARG cc_start: 0.7990 (OUTLIER) cc_final: 0.7705 (mtt90) outliers start: 68 outliers final: 35 residues processed: 171 average time/residue: 0.9541 time to fit residues: 179.5015 Evaluate side-chains 155 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 111 time to evaluate : 1.132 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 187 ILE Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 255 ASP Chi-restraints excluded: chain A residue 261 SER Chi-restraints excluded: chain A residue 312 VAL Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 349 THR Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 392 CYS Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain D residue 61 MET Chi-restraints excluded: chain D residue 69 SER Chi-restraints excluded: chain D residue 102 HIS Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 231 ILE Chi-restraints excluded: chain D residue 255 ASP Chi-restraints excluded: chain D residue 312 VAL Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 355 CYS Chi-restraints excluded: chain D residue 368 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 232 SER Chi-restraints excluded: chain G residue 322 LEU Chi-restraints excluded: chain G residue 325 ASN Chi-restraints excluded: chain G residue 328 ILE Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 355 CYS Chi-restraints excluded: chain G residue 356 LEU Chi-restraints excluded: chain G residue 360 THR Chi-restraints excluded: chain G residue 362 LYS Chi-restraints excluded: chain G residue 371 SER Chi-restraints excluded: chain G residue 375 ARG Chi-restraints excluded: chain G residue 390 VAL Chi-restraints excluded: chain G residue 440 SER Chi-restraints excluded: chain G residue 461 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 14 optimal weight: 0.5980 chunk 71 optimal weight: 0.4980 chunk 91 optimal weight: 2.9990 chunk 70 optimal weight: 2.9990 chunk 105 optimal weight: 1.9990 chunk 69 optimal weight: 0.5980 chunk 124 optimal weight: 0.7980 chunk 77 optimal weight: 3.9990 chunk 75 optimal weight: 0.9980 chunk 57 optimal weight: 2.9990 chunk 76 optimal weight: 1.9990 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 229 GLN D 229 GLN G 229 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6487 moved from start: 0.2628 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 10365 Z= 0.197 Angle : 0.530 9.605 14085 Z= 0.269 Chirality : 0.047 0.287 1758 Planarity : 0.003 0.030 1767 Dihedral : 5.218 56.128 1643 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 7.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.01 % Favored : 97.99 % Rotamer: Outliers : 4.81 % Allowed : 22.16 % Favored : 73.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.04 (0.23), residues: 1296 helix: 1.37 (0.26), residues: 411 sheet: -0.17 (0.31), residues: 240 loop : -0.88 (0.23), residues: 645 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 308 HIS 0.004 0.000 HIS A 372 PHE 0.008 0.001 PHE A 376 TYR 0.014 0.001 TYR D 438 ARG 0.001 0.000 ARG G 399 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 115 time to evaluate : 1.403 Fit side-chains REVERT: A 32 LYS cc_start: 0.7390 (mttm) cc_final: 0.7029 (mttm) REVERT: A 77 GLU cc_start: 0.6548 (mm-30) cc_final: 0.5886 (tt0) REVERT: A 103 ASP cc_start: 0.5998 (m-30) cc_final: 0.5785 (m-30) REVERT: A 138 MET cc_start: 0.5941 (tpt) cc_final: 0.5662 (tpt) REVERT: A 220 ASP cc_start: 0.6796 (p0) cc_final: 0.5931 (m-30) REVERT: A 226 MET cc_start: 0.7674 (ttm) cc_final: 0.7309 (ttm) REVERT: A 261 SER cc_start: 0.8429 (OUTLIER) cc_final: 0.7920 (m) REVERT: A 320 ASN cc_start: 0.7542 (t0) cc_final: 0.6937 (m110) REVERT: A 322 LEU cc_start: 0.6678 (OUTLIER) cc_final: 0.6093 (mt) REVERT: D 138 MET cc_start: 0.5560 (ttp) cc_final: 0.4687 (tpp) REVERT: D 140 ASN cc_start: 0.5753 (t0) cc_final: 0.5165 (m110) REVERT: D 175 LEU cc_start: 0.6368 (OUTLIER) cc_final: 0.6096 (mp) REVERT: D 290 GLN cc_start: 0.7945 (mm-40) cc_final: 0.7473 (mp10) REVERT: D 320 ASN cc_start: 0.7146 (t0) cc_final: 0.6495 (m110) REVERT: D 322 LEU cc_start: 0.7191 (mm) cc_final: 0.6475 (mt) REVERT: D 336 ARG cc_start: 0.7006 (mtm-85) cc_final: 0.5920 (tpt170) REVERT: D 337 SER cc_start: 0.8613 (OUTLIER) cc_final: 0.8200 (p) REVERT: D 354 GLU cc_start: 0.7396 (mm-30) cc_final: 0.6948 (mp0) REVERT: D 361 GLU cc_start: 0.6943 (OUTLIER) cc_final: 0.6649 (pt0) REVERT: D 393 GLN cc_start: 0.7486 (pt0) cc_final: 0.7169 (pt0) REVERT: G 45 LYS cc_start: 0.6899 (mtmt) cc_final: 0.6399 (mmpt) REVERT: G 77 GLU cc_start: 0.6314 (mm-30) cc_final: 0.5628 (tt0) REVERT: G 146 LYS cc_start: 0.7194 (mttp) cc_final: 0.6428 (mtmm) REVERT: G 226 MET cc_start: 0.7508 (ttp) cc_final: 0.7145 (ttm) REVERT: G 238 ASN cc_start: 0.7509 (t0) cc_final: 0.7188 (t0) REVERT: G 289 GLN cc_start: 0.7961 (mm110) cc_final: 0.7691 (mp10) REVERT: G 322 LEU cc_start: 0.6958 (OUTLIER) cc_final: 0.6320 (mt) REVERT: G 325 ASN cc_start: 0.7104 (OUTLIER) cc_final: 0.6731 (m110) REVERT: G 336 ARG cc_start: 0.7447 (mmm-85) cc_final: 0.6334 (tpt170) REVERT: G 337 SER cc_start: 0.8511 (t) cc_final: 0.8089 (p) REVERT: G 342 GLN cc_start: 0.7105 (mt0) cc_final: 0.6108 (tt0) REVERT: G 362 LYS cc_start: 0.6951 (OUTLIER) cc_final: 0.6750 (mttp) REVERT: G 371 SER cc_start: 0.7305 (OUTLIER) cc_final: 0.6738 (p) outliers start: 56 outliers final: 30 residues processed: 159 average time/residue: 0.8164 time to fit residues: 144.3970 Evaluate side-chains 152 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 113 time to evaluate : 1.158 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 255 ASP Chi-restraints excluded: chain A residue 261 SER Chi-restraints excluded: chain A residue 312 VAL Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 355 CYS Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 389 SER Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain D residue 61 MET Chi-restraints excluded: chain D residue 69 SER Chi-restraints excluded: chain D residue 102 HIS Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 231 ILE Chi-restraints excluded: chain D residue 255 ASP Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 355 CYS Chi-restraints excluded: chain D residue 361 GLU Chi-restraints excluded: chain D residue 368 VAL Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain G residue 76 MET Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 187 ILE Chi-restraints excluded: chain G residue 322 LEU Chi-restraints excluded: chain G residue 325 ASN Chi-restraints excluded: chain G residue 326 ILE Chi-restraints excluded: chain G residue 328 ILE Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 355 CYS Chi-restraints excluded: chain G residue 356 LEU Chi-restraints excluded: chain G residue 360 THR Chi-restraints excluded: chain G residue 362 LYS Chi-restraints excluded: chain G residue 371 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 49 optimal weight: 0.5980 chunk 74 optimal weight: 4.9990 chunk 37 optimal weight: 3.9990 chunk 24 optimal weight: 3.9990 chunk 79 optimal weight: 0.7980 chunk 84 optimal weight: 6.9990 chunk 61 optimal weight: 0.8980 chunk 11 optimal weight: 0.2980 chunk 97 optimal weight: 0.7980 chunk 113 optimal weight: 0.7980 chunk 119 optimal weight: 0.9980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 229 GLN ** D 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 229 GLN G 229 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6480 moved from start: 0.2755 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 10365 Z= 0.191 Angle : 0.531 9.597 14085 Z= 0.268 Chirality : 0.046 0.286 1758 Planarity : 0.003 0.030 1767 Dihedral : 5.118 56.260 1643 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 4.73 % Allowed : 22.34 % Favored : 72.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.02 (0.23), residues: 1296 helix: 1.39 (0.25), residues: 420 sheet: -0.17 (0.31), residues: 240 loop : -0.90 (0.24), residues: 636 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 308 HIS 0.002 0.000 HIS A 372 PHE 0.007 0.001 PHE G 301 TYR 0.013 0.001 TYR D 438 ARG 0.002 0.000 ARG D 353 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 175 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 120 time to evaluate : 1.185 Fit side-chains REVERT: A 32 LYS cc_start: 0.7365 (mttm) cc_final: 0.6929 (mttm) REVERT: A 77 GLU cc_start: 0.6525 (mm-30) cc_final: 0.5867 (tt0) REVERT: A 138 MET cc_start: 0.5845 (tpt) cc_final: 0.5577 (tpt) REVERT: A 226 MET cc_start: 0.7652 (ttm) cc_final: 0.7306 (ttm) REVERT: A 261 SER cc_start: 0.8418 (OUTLIER) cc_final: 0.7905 (m) REVERT: A 320 ASN cc_start: 0.7542 (t0) cc_final: 0.6932 (m110) REVERT: A 322 LEU cc_start: 0.6667 (OUTLIER) cc_final: 0.6088 (mt) REVERT: A 372 HIS cc_start: 0.7683 (t-90) cc_final: 0.7267 (t-90) REVERT: A 393 GLN cc_start: 0.6685 (pt0) cc_final: 0.6073 (tt0) REVERT: A 463 MET cc_start: 0.5546 (pp-130) cc_final: 0.5242 (ptt) REVERT: D 138 MET cc_start: 0.5442 (ttp) cc_final: 0.4574 (tpp) REVERT: D 140 ASN cc_start: 0.5739 (t0) cc_final: 0.5161 (m110) REVERT: D 175 LEU cc_start: 0.6385 (OUTLIER) cc_final: 0.6150 (mp) REVERT: D 189 LYS cc_start: 0.7511 (OUTLIER) cc_final: 0.6623 (mtmt) REVERT: D 192 CYS cc_start: 0.5557 (OUTLIER) cc_final: 0.4807 (m) REVERT: D 320 ASN cc_start: 0.7110 (t0) cc_final: 0.6496 (m110) REVERT: D 322 LEU cc_start: 0.7139 (mm) cc_final: 0.6397 (mt) REVERT: D 336 ARG cc_start: 0.7024 (mtm-85) cc_final: 0.6000 (tpt170) REVERT: D 337 SER cc_start: 0.8578 (OUTLIER) cc_final: 0.8188 (p) REVERT: D 342 GLN cc_start: 0.7687 (mt0) cc_final: 0.6578 (tt0) REVERT: D 354 GLU cc_start: 0.7253 (mm-30) cc_final: 0.6797 (mp0) REVERT: D 393 GLN cc_start: 0.7456 (pt0) cc_final: 0.7142 (pt0) REVERT: G 45 LYS cc_start: 0.6888 (mtmt) cc_final: 0.6416 (mmpt) REVERT: G 77 GLU cc_start: 0.6302 (mm-30) cc_final: 0.5618 (tt0) REVERT: G 146 LYS cc_start: 0.7166 (mttp) cc_final: 0.6407 (mtmm) REVERT: G 226 MET cc_start: 0.7570 (ttp) cc_final: 0.7222 (ttm) REVERT: G 238 ASN cc_start: 0.7496 (t0) cc_final: 0.7181 (t0) REVERT: G 289 GLN cc_start: 0.7949 (mm110) cc_final: 0.7673 (mp10) REVERT: G 322 LEU cc_start: 0.6982 (OUTLIER) cc_final: 0.6329 (mt) REVERT: G 325 ASN cc_start: 0.7041 (OUTLIER) cc_final: 0.6432 (m110) REVERT: G 336 ARG cc_start: 0.7464 (mmm-85) cc_final: 0.6359 (tpt170) REVERT: G 337 SER cc_start: 0.8382 (t) cc_final: 0.8079 (p) REVERT: G 342 GLN cc_start: 0.7087 (mt0) cc_final: 0.6110 (tt0) REVERT: G 371 SER cc_start: 0.7262 (OUTLIER) cc_final: 0.6681 (p) outliers start: 55 outliers final: 34 residues processed: 162 average time/residue: 0.8006 time to fit residues: 144.9700 Evaluate side-chains 160 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 117 time to evaluate : 1.134 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 187 ILE Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 255 ASP Chi-restraints excluded: chain A residue 261 SER Chi-restraints excluded: chain A residue 312 VAL Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 355 CYS Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 389 SER Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain D residue 61 MET Chi-restraints excluded: chain D residue 69 SER Chi-restraints excluded: chain D residue 102 HIS Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 192 CYS Chi-restraints excluded: chain D residue 255 ASP Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 355 CYS Chi-restraints excluded: chain D residue 368 VAL Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain D residue 461 SER Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 187 ILE Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 322 LEU Chi-restraints excluded: chain G residue 325 ASN Chi-restraints excluded: chain G residue 326 ILE Chi-restraints excluded: chain G residue 328 ILE Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 355 CYS Chi-restraints excluded: chain G residue 356 LEU Chi-restraints excluded: chain G residue 360 THR Chi-restraints excluded: chain G residue 371 SER Chi-restraints excluded: chain G residue 390 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 108 optimal weight: 0.1980 chunk 115 optimal weight: 0.9980 chunk 119 optimal weight: 0.8980 chunk 69 optimal weight: 0.5980 chunk 50 optimal weight: 1.9990 chunk 90 optimal weight: 0.8980 chunk 35 optimal weight: 0.9980 chunk 104 optimal weight: 0.0470 chunk 109 optimal weight: 2.9990 chunk 76 optimal weight: 2.9990 chunk 122 optimal weight: 0.9980 overall best weight: 0.5278 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 229 GLN D 229 GLN G 229 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6467 moved from start: 0.2830 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 10365 Z= 0.168 Angle : 0.519 9.607 14085 Z= 0.263 Chirality : 0.046 0.286 1758 Planarity : 0.003 0.033 1767 Dihedral : 5.031 56.105 1643 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 7.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 3.69 % Allowed : 23.63 % Favored : 72.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.11 (0.23), residues: 1296 helix: 1.52 (0.25), residues: 420 sheet: -0.10 (0.31), residues: 240 loop : -0.83 (0.24), residues: 636 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP A 308 HIS 0.004 0.001 HIS A 372 PHE 0.007 0.001 PHE A 376 TYR 0.014 0.001 TYR D 438 ARG 0.001 0.000 ARG D 375 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 116 time to evaluate : 2.382 Fit side-chains REVERT: A 32 LYS cc_start: 0.7372 (mttm) cc_final: 0.7012 (mttm) REVERT: A 77 GLU cc_start: 0.6502 (mm-30) cc_final: 0.5844 (tt0) REVERT: A 138 MET cc_start: 0.5888 (tpt) cc_final: 0.5624 (tpt) REVERT: A 226 MET cc_start: 0.7642 (ttm) cc_final: 0.7208 (ttm) REVERT: A 261 SER cc_start: 0.8376 (OUTLIER) cc_final: 0.7867 (m) REVERT: A 320 ASN cc_start: 0.7551 (t0) cc_final: 0.6948 (m110) REVERT: A 322 LEU cc_start: 0.6640 (OUTLIER) cc_final: 0.6022 (mt) REVERT: A 372 HIS cc_start: 0.7595 (t-90) cc_final: 0.7165 (t-90) REVERT: A 393 GLN cc_start: 0.6456 (pt0) cc_final: 0.5973 (tt0) REVERT: D 138 MET cc_start: 0.5421 (ttp) cc_final: 0.4560 (tpp) REVERT: D 140 ASN cc_start: 0.5778 (t0) cc_final: 0.5186 (m110) REVERT: D 175 LEU cc_start: 0.6404 (OUTLIER) cc_final: 0.6166 (mp) REVERT: D 189 LYS cc_start: 0.7510 (OUTLIER) cc_final: 0.6493 (mtmt) REVERT: D 192 CYS cc_start: 0.5452 (OUTLIER) cc_final: 0.4736 (m) REVERT: D 289 GLN cc_start: 0.7897 (mm110) cc_final: 0.7640 (mm110) REVERT: D 320 ASN cc_start: 0.7109 (t0) cc_final: 0.6483 (m110) REVERT: D 322 LEU cc_start: 0.7101 (mm) cc_final: 0.6344 (mt) REVERT: D 325 ASN cc_start: 0.7492 (m-40) cc_final: 0.7097 (t0) REVERT: D 336 ARG cc_start: 0.7030 (mtm-85) cc_final: 0.5987 (tpt170) REVERT: D 337 SER cc_start: 0.8580 (OUTLIER) cc_final: 0.8188 (p) REVERT: D 342 GLN cc_start: 0.7718 (mt0) cc_final: 0.6583 (tt0) REVERT: D 393 GLN cc_start: 0.7451 (pt0) cc_final: 0.7143 (pt0) REVERT: G 45 LYS cc_start: 0.6904 (mtmt) cc_final: 0.6382 (mmpt) REVERT: G 77 GLU cc_start: 0.6301 (mm-30) cc_final: 0.5609 (tt0) REVERT: G 146 LYS cc_start: 0.7162 (mttp) cc_final: 0.6380 (mtmm) REVERT: G 226 MET cc_start: 0.7572 (ttp) cc_final: 0.7223 (ttm) REVERT: G 238 ASN cc_start: 0.7449 (t0) cc_final: 0.7139 (t0) REVERT: G 289 GLN cc_start: 0.7936 (mm110) cc_final: 0.7679 (mp10) REVERT: G 322 LEU cc_start: 0.6930 (OUTLIER) cc_final: 0.6258 (mt) REVERT: G 325 ASN cc_start: 0.6972 (OUTLIER) cc_final: 0.6395 (m110) REVERT: G 336 ARG cc_start: 0.7438 (mmm-85) cc_final: 0.6281 (tpt170) REVERT: G 337 SER cc_start: 0.8382 (t) cc_final: 0.8052 (p) REVERT: G 342 GLN cc_start: 0.7077 (mt0) cc_final: 0.6182 (tt0) REVERT: G 411 MET cc_start: 0.7345 (ttp) cc_final: 0.7118 (tmm) outliers start: 43 outliers final: 23 residues processed: 152 average time/residue: 0.9529 time to fit residues: 160.3327 Evaluate side-chains 150 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 119 time to evaluate : 1.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 255 ASP Chi-restraints excluded: chain A residue 261 SER Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 355 CYS Chi-restraints excluded: chain A residue 389 SER Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain D residue 61 MET Chi-restraints excluded: chain D residue 69 SER Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 192 CYS Chi-restraints excluded: chain D residue 255 ASP Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 355 CYS Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 322 LEU Chi-restraints excluded: chain G residue 325 ASN Chi-restraints excluded: chain G residue 328 ILE Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 355 CYS Chi-restraints excluded: chain G residue 356 LEU Chi-restraints excluded: chain G residue 360 THR Chi-restraints excluded: chain G residue 390 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 74 optimal weight: 3.9990 chunk 58 optimal weight: 0.0670 chunk 85 optimal weight: 5.9990 chunk 128 optimal weight: 0.9980 chunk 118 optimal weight: 1.9990 chunk 102 optimal weight: 1.9990 chunk 10 optimal weight: 3.9990 chunk 79 optimal weight: 0.5980 chunk 62 optimal weight: 3.9990 chunk 81 optimal weight: 0.9980 chunk 109 optimal weight: 2.9990 overall best weight: 0.9320 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 229 GLN G 229 GLN ** G 303 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6502 moved from start: 0.2927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 10365 Z= 0.235 Angle : 0.565 10.094 14085 Z= 0.284 Chirality : 0.047 0.295 1758 Planarity : 0.003 0.030 1767 Dihedral : 5.197 56.783 1641 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 8.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 3.35 % Allowed : 24.05 % Favored : 72.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.22), residues: 1296 helix: 1.27 (0.25), residues: 420 sheet: -0.40 (0.29), residues: 270 loop : -0.92 (0.24), residues: 606 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP A 308 HIS 0.004 0.001 HIS A 372 PHE 0.009 0.001 PHE G 301 TYR 0.015 0.001 TYR G 275 ARG 0.002 0.000 ARG G 244 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 128 time to evaluate : 1.240 Fit side-chains REVERT: A 32 LYS cc_start: 0.7408 (mttm) cc_final: 0.6978 (mttm) REVERT: A 77 GLU cc_start: 0.6542 (mm-30) cc_final: 0.5939 (tt0) REVERT: A 138 MET cc_start: 0.5901 (tpt) cc_final: 0.5588 (tpt) REVERT: A 220 ASP cc_start: 0.7074 (p0) cc_final: 0.6090 (t0) REVERT: A 226 MET cc_start: 0.7680 (ttm) cc_final: 0.7328 (ttm) REVERT: A 261 SER cc_start: 0.8395 (OUTLIER) cc_final: 0.7885 (m) REVERT: A 320 ASN cc_start: 0.7500 (t0) cc_final: 0.6915 (m110) REVERT: A 322 LEU cc_start: 0.6689 (OUTLIER) cc_final: 0.6092 (mt) REVERT: A 336 ARG cc_start: 0.7105 (mtm-85) cc_final: 0.6341 (tpt170) REVERT: A 372 HIS cc_start: 0.7599 (t-90) cc_final: 0.7162 (t-90) REVERT: A 393 GLN cc_start: 0.6537 (pt0) cc_final: 0.6030 (tt0) REVERT: A 463 MET cc_start: 0.5479 (pp-130) cc_final: 0.5147 (ptt) REVERT: D 138 MET cc_start: 0.5463 (ttp) cc_final: 0.4604 (tpp) REVERT: D 140 ASN cc_start: 0.5810 (t0) cc_final: 0.5197 (m110) REVERT: D 175 LEU cc_start: 0.6439 (OUTLIER) cc_final: 0.6185 (mp) REVERT: D 189 LYS cc_start: 0.7550 (OUTLIER) cc_final: 0.6527 (mtmt) REVERT: D 192 CYS cc_start: 0.5603 (OUTLIER) cc_final: 0.4860 (m) REVERT: D 289 GLN cc_start: 0.7925 (mm110) cc_final: 0.7666 (mm110) REVERT: D 320 ASN cc_start: 0.7165 (t0) cc_final: 0.6551 (m110) REVERT: D 322 LEU cc_start: 0.7107 (mm) cc_final: 0.6358 (mt) REVERT: D 336 ARG cc_start: 0.7000 (mtm-85) cc_final: 0.5963 (tpt170) REVERT: D 342 GLN cc_start: 0.7779 (mt0) cc_final: 0.6560 (tt0) REVERT: D 393 GLN cc_start: 0.7465 (pt0) cc_final: 0.7151 (pt0) REVERT: G 45 LYS cc_start: 0.6894 (mtmt) cc_final: 0.6416 (mmpt) REVERT: G 77 GLU cc_start: 0.6281 (mm-30) cc_final: 0.5645 (tt0) REVERT: G 146 LYS cc_start: 0.7203 (mttp) cc_final: 0.6473 (mtmm) REVERT: G 226 MET cc_start: 0.7597 (ttp) cc_final: 0.7224 (ttm) REVERT: G 289 GLN cc_start: 0.7927 (mm110) cc_final: 0.7665 (mp10) REVERT: G 290 GLN cc_start: 0.8160 (mm-40) cc_final: 0.7705 (mp10) REVERT: G 322 LEU cc_start: 0.6911 (OUTLIER) cc_final: 0.6217 (mt) REVERT: G 325 ASN cc_start: 0.7153 (OUTLIER) cc_final: 0.6885 (m-40) REVERT: G 336 ARG cc_start: 0.7480 (mmm-85) cc_final: 0.6374 (tpt170) REVERT: G 337 SER cc_start: 0.8510 (t) cc_final: 0.8085 (p) REVERT: G 342 GLN cc_start: 0.7123 (mt0) cc_final: 0.6152 (tt0) REVERT: G 375 ARG cc_start: 0.8017 (OUTLIER) cc_final: 0.7665 (mtt90) outliers start: 39 outliers final: 25 residues processed: 157 average time/residue: 0.9896 time to fit residues: 170.0899 Evaluate side-chains 157 residues out of total 1164 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 124 time to evaluate : 1.169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 255 ASP Chi-restraints excluded: chain A residue 261 SER Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 425 VAL Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain D residue 61 MET Chi-restraints excluded: chain D residue 69 SER Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 192 CYS Chi-restraints excluded: chain D residue 255 ASP Chi-restraints excluded: chain D residue 334 THR Chi-restraints excluded: chain D residue 337 SER Chi-restraints excluded: chain D residue 355 CYS Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 421 VAL Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 229 GLN Chi-restraints excluded: chain G residue 322 LEU Chi-restraints excluded: chain G residue 325 ASN Chi-restraints excluded: chain G residue 326 ILE Chi-restraints excluded: chain G residue 328 ILE Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 355 CYS Chi-restraints excluded: chain G residue 356 LEU Chi-restraints excluded: chain G residue 360 THR Chi-restraints excluded: chain G residue 375 ARG Chi-restraints excluded: chain G residue 390 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 31 optimal weight: 1.9990 chunk 94 optimal weight: 3.9990 chunk 15 optimal weight: 0.0980 chunk 28 optimal weight: 0.7980 chunk 102 optimal weight: 0.9990 chunk 42 optimal weight: 0.9980 chunk 105 optimal weight: 8.9990 chunk 12 optimal weight: 0.9990 chunk 18 optimal weight: 0.0770 chunk 89 optimal weight: 4.9990 chunk 5 optimal weight: 2.9990 overall best weight: 0.5940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 229 GLN D 229 GLN G 229 GLN ** G 303 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4019 r_free = 0.4019 target = 0.180288 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3713 r_free = 0.3713 target = 0.152472 restraints weight = 10643.397| |-----------------------------------------------------------------------------| r_work (start): 0.3729 rms_B_bonded: 1.86 r_work: 0.3586 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.3442 rms_B_bonded: 4.60 restraints_weight: 0.2500 r_work (final): 0.3442 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.2976 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.235 10365 Z= 0.335 Angle : 0.929 58.807 14085 Z= 0.522 Chirality : 0.047 0.294 1758 Planarity : 0.003 0.030 1767 Dihedral : 5.203 56.780 1641 Min Nonbonded Distance : 1.744 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.62 % Favored : 97.38 % Rotamer: Outliers : 3.52 % Allowed : 24.48 % Favored : 71.99 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.18 (0.22), residues: 1296 helix: 1.26 (0.25), residues: 420 sheet: -0.40 (0.29), residues: 270 loop : -0.93 (0.24), residues: 606 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP A 308 HIS 0.003 0.000 HIS A 372 PHE 0.009 0.001 PHE G 301 TYR 0.014 0.001 TYR G 275 ARG 0.002 0.000 ARG G 244 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3432.39 seconds wall clock time: 62 minutes 9.15 seconds (3729.15 seconds total)