Starting phenix.real_space_refine on Sat Mar 16 18:54:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8epx_28534/03_2024/8epx_28534.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8epx_28534/03_2024/8epx_28534.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.15 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8epx_28534/03_2024/8epx_28534.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8epx_28534/03_2024/8epx_28534.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8epx_28534/03_2024/8epx_28534.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8epx_28534/03_2024/8epx_28534.pdb" } resolution = 3.15 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= 0.003 sd= 0.202 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: 6 Type Number sf(0) Gaussians Ca 2 9.91 5 P 144 5.49 5 S 30 5.16 5 C 9435 2.51 5 N 2795 2.21 5 O 3051 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "C GLU 301": "OE1" <-> "OE2" Residue "C GLU 412": "OE1" <-> "OE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 15457 Number of models: 1 Model: "" Number of chains: 14 Chain: "A" Number of atoms: 3609 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 492, 3600 Classifications: {'peptide': 492} Incomplete info: {'truncation_to_alanine': 59} Link IDs: {'PTRANS': 29, 'TRANS': 462} Chain breaks: 1 Unresolved non-hydrogen bonds: 234 Unresolved non-hydrogen angles: 298 Unresolved non-hydrogen dihedrals: 175 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 12, 'PHE:plan': 1, 'GLU:plan': 18, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 169 Conformer: "B" Number of residues, atoms: 492, 3600 Classifications: {'peptide': 492} Incomplete info: {'truncation_to_alanine': 59} Link IDs: {'PTRANS': 29, 'TRANS': 462} Chain breaks: 1 Unresolved non-hydrogen bonds: 234 Unresolved non-hydrogen angles: 298 Unresolved non-hydrogen dihedrals: 175 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 12, 'PHE:plan': 1, 'GLU:plan': 18, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 169 bond proxies already assigned to first conformer: 3683 Chain: "B" Number of atoms: 2606 Number of conformers: 1 Conformer: "" Number of residues, atoms: 337, 2606 Classifications: {'peptide': 337} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 16, 'TRANS': 320} Unresolved non-hydrogen bonds: 85 Unresolved non-hydrogen angles: 109 Unresolved non-hydrogen dihedrals: 61 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 9, 'ARG:plan': 3, 'ASP:plan': 6} Unresolved non-hydrogen planarities: 62 Chain: "C" Number of atoms: 2536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 337, 2536 Classifications: {'peptide': 337} Incomplete info: {'truncation_to_alanine': 37} Link IDs: {'PTRANS': 16, 'TRANS': 320} Unresolved non-hydrogen bonds: 155 Unresolved non-hydrogen angles: 196 Unresolved non-hydrogen dihedrals: 114 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 10, 'ARG:plan': 8, 'ASN:plan1': 2, 'ASP:plan': 9} Unresolved non-hydrogen planarities: 104 Chain: "D" Number of atoms: 3752 Number of conformers: 1 Conformer: "" Number of residues, atoms: 506, 3752 Classifications: {'peptide': 506} Incomplete info: {'truncation_to_alanine': 47} Link IDs: {'PTRANS': 30, 'TRANS': 475} Chain breaks: 1 Unresolved non-hydrogen bonds: 195 Unresolved non-hydrogen angles: 252 Unresolved non-hydrogen dihedrals: 140 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 6, 'ASP:plan': 14, 'ASN:plan1': 1, 'HIS:plan': 1, 'GLU:plan': 16, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 154 Chain: "E" Number of atoms: 319 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 319 Classifications: {'DNA': 15} Link IDs: {'rna3p': 14} Chain: "F" Number of atoms: 296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 296 Classifications: {'DNA': 15} Link IDs: {'rna3p': 14} Chain: "H" Number of atoms: 316 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 316 Classifications: {'DNA': 16} Link IDs: {'rna3p': 15} Chain: "G" Number of atoms: 340 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 340 Classifications: {'DNA': 16} Link IDs: {'rna3p': 15} Chain: "I" Number of atoms: 381 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 381 Classifications: {'DNA': 18} Link IDs: {'rna3p': 17} Chain: "J" Number of atoms: 357 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 357 Classifications: {'DNA': 18} Link IDs: {'rna3p': 17} Chain: "K" Number of atoms: 479 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 479 Classifications: {'DNA': 23} Link IDs: {'rna3p': 22} Chain: "L" Number of atoms: 464 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 464 Classifications: {'DNA': 23} Link IDs: {'rna3p': 22} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N AGLU A 184 " occ=0.82 ... (16 atoms not shown) pdb=" OE2BGLU A 184 " occ=0.18 Time building chain proxies: 9.33, per 1000 atoms: 0.60 Number of scatterers: 15457 At special positions: 0 Unit cell: (124.542, 152.592, 142.494, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Ca 2 19.99 S 30 16.00 P 144 15.00 O 3051 8.00 N 2795 7.00 C 9435 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 6.93 Conformation dependent library (CDL) restraints added in 2.9 seconds 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3052 Finding SS restraints... Secondary structure from input PDB file: 63 helices and 5 sheets defined 50.5% alpha, 3.9% beta 65 base pairs and 104 stacking pairs defined. Time for finding SS restraints: 4.96 Creating SS restraints... Processing helix chain 'A' and resid 8 through 23 removed outlier: 3.924A pdb=" N ALA A 12 " --> pdb=" O GLU A 8 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL A 21 " --> pdb=" O ALA A 17 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ALA A 22 " --> pdb=" O ARG A 18 " (cutoff:3.500A) Processing helix chain 'A' and resid 23 through 28 removed outlier: 4.339A pdb=" N CYS A 27 " --> pdb=" O ASP A 23 " (cutoff:3.500A) Processing helix chain 'A' and resid 29 through 33 removed outlier: 4.171A pdb=" N LEU A 33 " --> pdb=" O ALA A 30 " (cutoff:3.500A) Processing helix chain 'A' and resid 81 through 98 removed outlier: 4.448A pdb=" N LEU A 85 " --> pdb=" O ILE A 81 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N THR A 86 " --> pdb=" O HIS A 82 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY A 98 " --> pdb=" O TYR A 94 " (cutoff:3.500A) Processing helix chain 'A' and resid 115 through 127 Processing helix chain 'A' and resid 188 through 205 Processing helix chain 'A' and resid 214 through 225 Processing helix chain 'A' and resid 229 through 235 Processing helix chain 'A' and resid 241 through 254 Processing helix chain 'A' and resid 266 through 270 removed outlier: 3.752A pdb=" N GLY A 269 " --> pdb=" O LEU A 266 " (cutoff:3.500A) Processing helix chain 'A' and resid 298 through 310 removed outlier: 3.839A pdb=" N ILE A 303 " --> pdb=" O LEU A 299 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ALA A 304 " --> pdb=" O LYS A 300 " (cutoff:3.500A) Processing helix chain 'A' and resid 313 through 324 Processing helix chain 'A' and resid 336 through 355 removed outlier: 3.639A pdb=" N HIS A 342 " --> pdb=" O ARG A 338 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SER A 343 " --> pdb=" O ALA A 339 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASP A 347 " --> pdb=" O SER A 343 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE A 348 " --> pdb=" O TYR A 344 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N SER A 350 " --> pdb=" O GLU A 346 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 378 Processing helix chain 'A' and resid 383 through 397 Processing helix chain 'A' and resid 399 through 418 removed outlier: 3.679A pdb=" N PHE A 403 " --> pdb=" O ARG A 399 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLU A 417 " --> pdb=" O ARG A 413 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASN A 418 " --> pdb=" O LYS A 414 " (cutoff:3.500A) Processing helix chain 'A' and resid 434 through 452 Processing helix chain 'A' and resid 471 through 481 Processing helix chain 'A' and resid 498 through 506 removed outlier: 3.550A pdb=" N VAL A 502 " --> pdb=" O ASP A 498 " (cutoff:3.500A) Processing helix chain 'B' and resid 188 through 204 removed outlier: 3.508A pdb=" N PHE B 193 " --> pdb=" O ARG B 189 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA B 204 " --> pdb=" O LYS B 200 " (cutoff:3.500A) Processing helix chain 'B' and resid 214 through 225 Processing helix chain 'B' and resid 229 through 235 Processing helix chain 'B' and resid 241 through 255 removed outlier: 3.541A pdb=" N LEU B 252 " --> pdb=" O GLN B 248 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU B 253 " --> pdb=" O PHE B 249 " (cutoff:3.500A) Processing helix chain 'B' and resid 298 through 309 Processing helix chain 'B' and resid 313 through 324 removed outlier: 3.671A pdb=" N VAL B 322 " --> pdb=" O TRP B 318 " (cutoff:3.500A) Processing helix chain 'B' and resid 336 through 355 removed outlier: 4.085A pdb=" N SER B 350 " --> pdb=" O GLU B 346 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA B 351 " --> pdb=" O ASP B 347 " (cutoff:3.500A) Processing helix chain 'B' and resid 365 through 379 Processing helix chain 'B' and resid 383 through 397 Processing helix chain 'B' and resid 399 through 413 Processing helix chain 'B' and resid 434 through 451 Processing helix chain 'B' and resid 471 through 481 removed outlier: 3.667A pdb=" N LEU B 475 " --> pdb=" O PHE B 471 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR B 476 " --> pdb=" O GLN B 472 " (cutoff:3.500A) Processing helix chain 'B' and resid 498 through 506 Processing helix chain 'C' and resid 188 through 204 removed outlier: 3.910A pdb=" N PHE C 195 " --> pdb=" O ALA C 191 " (cutoff:3.500A) Processing helix chain 'C' and resid 214 through 225 removed outlier: 3.778A pdb=" N VAL C 218 " --> pdb=" O ARG C 214 " (cutoff:3.500A) Processing helix chain 'C' and resid 241 through 254 Processing helix chain 'C' and resid 298 through 309 Processing helix chain 'C' and resid 313 through 324 removed outlier: 3.695A pdb=" N VAL C 322 " --> pdb=" O TRP C 318 " (cutoff:3.500A) Processing helix chain 'C' and resid 337 through 355 removed outlier: 3.612A pdb=" N LEU C 355 " --> pdb=" O ALA C 351 " (cutoff:3.500A) Processing helix chain 'C' and resid 365 through 379 removed outlier: 3.569A pdb=" N GLY C 379 " --> pdb=" O CYS C 375 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 396 Processing helix chain 'C' and resid 399 through 418 removed outlier: 4.030A pdb=" N GLU C 417 " --> pdb=" O ARG C 413 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASN C 418 " --> pdb=" O LYS C 414 " (cutoff:3.500A) Processing helix chain 'C' and resid 434 through 452 Processing helix chain 'C' and resid 472 through 481 Processing helix chain 'C' and resid 498 through 507 removed outlier: 3.521A pdb=" N VAL C 502 " --> pdb=" O ASP C 498 " (cutoff:3.500A) Processing helix chain 'D' and resid 5 through 23 removed outlier: 3.953A pdb=" N ASP D 10 " --> pdb=" O ASN D 6 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N PHE D 11 " --> pdb=" O ALA D 7 " (cutoff:3.500A) Processing helix chain 'D' and resid 24 through 27 removed outlier: 3.697A pdb=" N CYS D 27 " --> pdb=" O PRO D 24 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 24 through 27' Processing helix chain 'D' and resid 76 through 81 removed outlier: 6.433A pdb=" N ILE D 81 " --> pdb=" O GLN D 78 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 98 removed outlier: 3.829A pdb=" N THR D 86 " --> pdb=" O HIS D 82 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLY D 98 " --> pdb=" O TYR D 94 " (cutoff:3.500A) Processing helix chain 'D' and resid 115 through 127 Processing helix chain 'D' and resid 188 through 204 removed outlier: 3.509A pdb=" N ALA D 204 " --> pdb=" O LYS D 200 " (cutoff:3.500A) Processing helix chain 'D' and resid 214 through 225 Processing helix chain 'D' and resid 229 through 236 Processing helix chain 'D' and resid 241 through 252 removed outlier: 3.605A pdb=" N LEU D 252 " --> pdb=" O GLN D 248 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 270 Processing helix chain 'D' and resid 298 through 309 Processing helix chain 'D' and resid 313 through 324 removed outlier: 3.700A pdb=" N VAL D 322 " --> pdb=" O TRP D 318 " (cutoff:3.500A) Processing helix chain 'D' and resid 336 through 355 removed outlier: 3.738A pdb=" N SER D 350 " --> pdb=" O GLU D 346 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA D 351 " --> pdb=" O ASP D 347 " (cutoff:3.500A) Processing helix chain 'D' and resid 365 through 379 Processing helix chain 'D' and resid 383 through 397 Processing helix chain 'D' and resid 399 through 418 removed outlier: 3.856A pdb=" N GLU D 417 " --> pdb=" O ARG D 413 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASN D 418 " --> pdb=" O LYS D 414 " (cutoff:3.500A) Processing helix chain 'D' and resid 434 through 452 Processing helix chain 'D' and resid 472 through 481 Processing helix chain 'D' and resid 498 through 506 Processing sheet with id=AA1, first strand: chain 'A' and resid 38 through 42 removed outlier: 4.372A pdb=" N GLY A 55 " --> pdb=" O LEU A 72 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N ALA A 102 " --> pdb=" O ALA A 134 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N PHE A 136 " --> pdb=" O ALA A 102 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N ILE A 104 " --> pdb=" O PHE A 136 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N TYR A 138 " --> pdb=" O ILE A 104 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N ILE A 106 " --> pdb=" O TYR A 138 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL A 135 " --> pdb=" O VAL A 156 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 424 through 425 Processing sheet with id=AA3, first strand: chain 'C' and resid 424 through 425 Processing sheet with id=AA4, first strand: chain 'D' and resid 38 through 42 removed outlier: 4.384A pdb=" N GLY D 55 " --> pdb=" O LEU D 72 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL D 59 " --> pdb=" O ARG D 68 " (cutoff:3.500A) removed outlier: 9.417A pdb=" N GLY D 101 " --> pdb=" O GLN D 67 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N ALA D 69 " --> pdb=" O GLY D 101 " (cutoff:3.500A) removed outlier: 7.599A pdb=" N ALA D 103 " --> pdb=" O ALA D 69 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N ALA D 71 " --> pdb=" O ALA D 103 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N VAL D 105 " --> pdb=" O ALA D 71 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N GLU D 73 " --> pdb=" O VAL D 105 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N SER D 137 " --> pdb=" O CYS D 155 " (cutoff:3.500A) removed outlier: 5.792A pdb=" N CYS D 155 " --> pdb=" O SER D 137 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 424 through 425 586 hydrogen bonds defined for protein. 1719 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 174 hydrogen bonds 348 hydrogen bond angles 0 basepair planarities 65 basepair parallelities 104 stacking parallelities Total time for adding SS restraints: 5.55 Time building geometry restraints manager: 7.42 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 3684 1.33 - 1.45: 3996 1.45 - 1.57: 8120 1.57 - 1.69: 278 1.69 - 1.81: 52 Bond restraints: 16130 Sorted by residual: bond pdb=" O3' DA G 26 " pdb=" P DA G 27 " ideal model delta sigma weight residual 1.607 1.444 0.163 1.50e-02 4.44e+03 1.18e+02 bond pdb=" C2' DA G 27 " pdb=" C1' DA G 27 " ideal model delta sigma weight residual 1.525 1.453 0.072 2.00e-02 2.50e+03 1.28e+01 bond pdb=" P DA G 27 " pdb=" OP1 DA G 27 " ideal model delta sigma weight residual 1.480 1.415 0.065 2.00e-02 2.50e+03 1.04e+01 bond pdb=" O4' DA G 27 " pdb=" C1' DA G 27 " ideal model delta sigma weight residual 1.414 1.353 0.061 2.00e-02 2.50e+03 9.19e+00 bond pdb=" P DA G 27 " pdb=" OP2 DA G 27 " ideal model delta sigma weight residual 1.480 1.428 0.052 2.00e-02 2.50e+03 6.87e+00 ... (remaining 16125 not shown) Histogram of bond angle deviations from ideal: 93.54 - 101.64: 117 101.64 - 109.74: 3050 109.74 - 117.84: 9420 117.84 - 125.94: 9242 125.94 - 134.04: 727 Bond angle restraints: 22556 Sorted by residual: angle pdb=" C4' DA G 27 " pdb=" C3' DA G 27 " pdb=" O3' DA G 27 " ideal model delta sigma weight residual 110.00 123.78 -13.78 1.50e+00 4.44e-01 8.44e+01 angle pdb=" O3' DA G 29 " pdb=" C3' DA G 29 " pdb=" C2' DA G 29 " ideal model delta sigma weight residual 111.50 98.46 13.04 1.50e+00 4.44e-01 7.55e+01 angle pdb=" O3' DG G 28 " pdb=" C3' DG G 28 " pdb=" C2' DG G 28 " ideal model delta sigma weight residual 111.50 120.12 -8.62 1.50e+00 4.44e-01 3.30e+01 angle pdb=" C3' DA G 26 " pdb=" O3' DA G 26 " pdb=" P DA G 27 " ideal model delta sigma weight residual 120.20 128.74 -8.54 1.50e+00 4.44e-01 3.24e+01 angle pdb=" C5' DA G 27 " pdb=" C4' DA G 27 " pdb=" C3' DA G 27 " ideal model delta sigma weight residual 114.90 106.68 8.22 1.50e+00 4.44e-01 3.01e+01 ... (remaining 22551 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.74: 8113 35.74 - 71.48: 881 71.48 - 107.22: 15 107.22 - 142.96: 4 142.96 - 178.70: 10 Dihedral angle restraints: 9023 sinusoidal: 4239 harmonic: 4784 Sorted by residual: dihedral pdb=" CA THR D 469 " pdb=" C THR D 469 " pdb=" N THR D 470 " pdb=" CA THR D 470 " ideal model delta harmonic sigma weight residual 180.00 -157.13 -22.87 0 5.00e+00 4.00e-02 2.09e+01 dihedral pdb=" CA ARG D 210 " pdb=" C ARG D 210 " pdb=" N PRO D 211 " pdb=" CA PRO D 211 " ideal model delta harmonic sigma weight residual 180.00 159.16 20.84 0 5.00e+00 4.00e-02 1.74e+01 dihedral pdb=" C4' DG K 15 " pdb=" C3' DG K 15 " pdb=" O3' DG K 15 " pdb=" P DC K 16 " ideal model delta sinusoidal sigma weight residual -140.00 38.70 -178.70 1 3.50e+01 8.16e-04 1.57e+01 ... (remaining 9020 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.108: 2462 0.108 - 0.216: 39 0.216 - 0.324: 3 0.324 - 0.431: 1 0.431 - 0.539: 1 Chirality restraints: 2506 Sorted by residual: chirality pdb=" C3' DA G 27 " pdb=" C4' DA G 27 " pdb=" O3' DA G 27 " pdb=" C2' DA G 27 " both_signs ideal model delta sigma weight residual False -2.66 -2.12 -0.54 2.00e-01 2.50e+01 7.27e+00 chirality pdb=" C1' DG G 28 " pdb=" O4' DG G 28 " pdb=" C2' DG G 28 " pdb=" N9 DG G 28 " both_signs ideal model delta sigma weight residual False 2.42 2.05 0.37 2.00e-01 2.50e+01 3.39e+00 chirality pdb=" C4' DA G 27 " pdb=" C5' DA G 27 " pdb=" O4' DA G 27 " pdb=" C3' DA G 27 " both_signs ideal model delta sigma weight residual False -2.53 -2.81 0.29 2.00e-01 2.50e+01 2.06e+00 ... (remaining 2503 not shown) Planarity restraints: 2393 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DA G 27 " 0.012 2.00e-02 2.50e+03 4.28e-02 5.04e+01 pdb=" N9 DA G 27 " -0.092 2.00e-02 2.50e+03 pdb=" C8 DA G 27 " 0.031 2.00e-02 2.50e+03 pdb=" N7 DA G 27 " 0.068 2.00e-02 2.50e+03 pdb=" C5 DA G 27 " -0.017 2.00e-02 2.50e+03 pdb=" C6 DA G 27 " -0.010 2.00e-02 2.50e+03 pdb=" N6 DA G 27 " -0.055 2.00e-02 2.50e+03 pdb=" N1 DA G 27 " 0.050 2.00e-02 2.50e+03 pdb=" C2 DA G 27 " 0.013 2.00e-02 2.50e+03 pdb=" N3 DA G 27 " -0.002 2.00e-02 2.50e+03 pdb=" C4 DA G 27 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DG G 28 " -0.080 2.00e-02 2.50e+03 3.42e-02 3.50e+01 pdb=" N9 DG G 28 " 0.044 2.00e-02 2.50e+03 pdb=" C8 DG G 28 " 0.012 2.00e-02 2.50e+03 pdb=" N7 DG G 28 " 0.023 2.00e-02 2.50e+03 pdb=" C5 DG G 28 " 0.009 2.00e-02 2.50e+03 pdb=" C6 DG G 28 " 0.018 2.00e-02 2.50e+03 pdb=" O6 DG G 28 " -0.063 2.00e-02 2.50e+03 pdb=" N1 DG G 28 " 0.003 2.00e-02 2.50e+03 pdb=" C2 DG G 28 " -0.003 2.00e-02 2.50e+03 pdb=" N2 DG G 28 " 0.005 2.00e-02 2.50e+03 pdb=" N3 DG G 28 " 0.017 2.00e-02 2.50e+03 pdb=" C4 DG G 28 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DA G 29 " -0.032 2.00e-02 2.50e+03 2.10e-02 1.21e+01 pdb=" N9 DA G 29 " 0.001 2.00e-02 2.50e+03 pdb=" C8 DA G 29 " 0.011 2.00e-02 2.50e+03 pdb=" N7 DA G 29 " 0.016 2.00e-02 2.50e+03 pdb=" C5 DA G 29 " 0.001 2.00e-02 2.50e+03 pdb=" C6 DA G 29 " 0.017 2.00e-02 2.50e+03 pdb=" N6 DA G 29 " -0.047 2.00e-02 2.50e+03 pdb=" N1 DA G 29 " 0.020 2.00e-02 2.50e+03 pdb=" C2 DA G 29 " -0.006 2.00e-02 2.50e+03 pdb=" N3 DA G 29 " -0.003 2.00e-02 2.50e+03 pdb=" C4 DA G 29 " 0.021 2.00e-02 2.50e+03 ... (remaining 2390 not shown) Histogram of nonbonded interaction distances: 1.30 - 2.02: 6 2.02 - 2.74: 1324 2.74 - 3.46: 20831 3.46 - 4.18: 39221 4.18 - 4.90: 67429 Nonbonded interactions: 128811 Sorted by model distance: nonbonded pdb=" NE ARG A 464 " pdb=" OP1 DT G 22 " model vdw 1.297 2.520 nonbonded pdb=" NH2 ARG B 464 " pdb=" OP1 DT I 22 " model vdw 1.298 2.520 nonbonded pdb=" NE ARG A 468 " pdb=" N2 DG G 21 " model vdw 1.351 3.200 nonbonded pdb=" N4 DC H 23 " pdb=" O6 DG G 28 " model vdw 1.800 2.520 nonbonded pdb=" CZ ARG A 468 " pdb=" N2 DG G 21 " model vdw 1.909 3.350 ... (remaining 128806 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and ((resid 6 through 10 and (name N or name CA or name C or name O o \ r name CB )) or resid 11 through 78 or (resid 79 and (name N or name CA or name \ C or name O or name CB or name CG )) or resid 80 through 108 or (resid 109 and ( \ name N or name CA or name C or name O or name CB )) or resid 110 or (resid 111 t \ hrough 112 and (name N or name CA or name C or name O or name CB )) or resid 113 \ through 117 or (resid 118 and (name N or name CA or name C or name O or name CB \ )) or resid 119 through 121 or (resid 122 and (name N or name CA or name C or n \ ame O or name CB )) or resid 123 through 127 or (resid 128 and (name N or name C \ A or name C or name O or name CB )) or resid 129 through 175 or (resid 176 and ( \ name N or name CA or name C or name O or name CB )) or resid 177 through 183 or \ resid 185 through 211 or (resid 212 and (name N or name CA or name C or name O o \ r name CB )) or resid 213 through 282 or (resid 283 and (name N or name CA or na \ me C or name O or name CB )) or resid 284 through 308 or (resid 309 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name NE )) or \ resid 310 through 313 or (resid 314 and (name N or name CA or name C or name O \ or name CB or name CG or name CD )) or resid 315 through 355 or (resid 356 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name N \ E )) or resid 357 through 358 or (resid 359 through 361 and (name N or name CA o \ r name C or name O or name CB )) or resid 362 through 369 or (resid 370 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name NE ) \ ) or resid 371 through 376 or (resid 377 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name NE )) or resid 378 through 411 or ( \ resid 412 and (name N or name CA or name C or name O or name CB )) or resid 413 \ through 439 or (resid 440 and (name N or name CA or name C or name O or name CB \ )) or resid 441 through 442 or (resid 443 through 444 and (name N or name CA or \ name C or name O or name CB )) or resid 445 through 457 or (resid 458 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name CE )) \ or resid 459 through 473 or (resid 474 and (name N or name CA or name C or name \ O or name CB or name CG or name CD )) or resid 475 through 497 or (resid 498 and \ (name N or name CA or name C or name O or name CB )) or resid 499 through 503 o \ r (resid 504 and (name N or name CA or name C or name O or name CB or name CG )) \ or resid 505 through 510)) selection = (chain 'D' and ((resid 6 through 10 and (name N or name CA or name C or name O o \ r name CB )) or resid 11 through 17 or (resid 18 and (name N or name CA or name \ C or name O or name CB )) or resid 19 or (resid 20 and (name N or name CA or nam \ e C or name O or name CB )) or resid 21 through 22 or (resid 23 and (name N or n \ ame CA or name C or name O or name CB )) or resid 24 through 32 or (resid 33 and \ (name N or name CA or name C or name O or name CB or name CG )) or resid 34 thr \ ough 35 or (resid 36 and (name N or name CA or name C or name O or name CB )) or \ resid 37 or (resid 38 through 44 and (name N or name CA or name C or name O or \ name CB )) or resid 45 through 51 or (resid 52 and (name N or name CA or name C \ or name O or name CB or name CG or name CD )) or resid 53 through 59 or (resid 6 \ 0 through 61 and (name N or name CA or name C or name O or name CB )) or (resid \ 62 through 67 and (name N or name CA or name C or name O or name CB )) or resid \ 68 through 72 or (resid 73 and (name N or name CA or name C or name O or name CB \ )) or resid 74 through 80 or (resid 81 and (name N or name CA or name C or name \ O or name CB or name CG1 or name CG2)) or resid 82 through 96 or (resid 97 and \ (name N or name CA or name C or name O or name CB or name CG )) or resid 98 thro \ ugh 138 or (resid 139 and (name N or name CA or name C or name O or name CB )) o \ r resid 140 through 144 or (resid 145 and (name N or name CA or name C or name O \ or name CB )) or resid 146 or (resid 147 and (name N or name CA or name C or na \ me O or name CB )) or resid 148 through 151 or (resid 152 and (name N or name CA \ or name C or name O or name CB )) or resid 153 through 160 or (resid 161 and (n \ ame N or name CA or name C or name O or name CB )) or resid 175 through 183 or r \ esid 185 through 209 or (resid 210 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name NE )) or resid 211 through 214 or (resid \ 215 and (name N or name CA or name C or name O or name CB )) or (resid 216 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD )) or res \ id 217 through 227 or (resid 228 and (name N or name CA or name C or name O or n \ ame CB or name CG )) or resid 229 through 231 or (resid 232 and (name N or name \ CA or name C or name O or name CB or name CG or name CD )) or resid 233 through \ 239 or (resid 240 and (name N or name CA or name C or name O or name CB )) or re \ sid 241 through 244 or (resid 245 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name CE )) or resid 246 through 265 or (resid 2 \ 66 through 268 and (name N or name CA or name C or name O or name CB )) or resid \ 269 through 285 or (resid 286 through 287 and (name N or name CA or name C or n \ ame O or name CB )) or resid 288 through 292 or (resid 293 and (name N or name C \ A or name C or name O or name CB )) or resid 294 through 297 or (resid 298 and ( \ name N or name CA or name C or name O or name CB )) or resid 299 through 315 or \ (resid 316 and (name N or name CA or name C or name O or name CB )) or resid 317 \ through 318 or (resid 319 through 320 and (name N or name CA or name C or name \ O or name CB )) or resid 321 through 325 or (resid 326 through 328 and (name N o \ r name CA or name C or name O or name CB )) or resid 329 through 360 or (resid 3 \ 61 and (name N or name CA or name C or name O or name CB )) or resid 362 through \ 383 or (resid 384 through 386 and (name N or name CA or name C or name O or nam \ e CB )) or resid 387 through 408 or (resid 409 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name NE )) or resid 410 through 41 \ 2 or (resid 413 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name NE )) or resid 414 through 416 or (resid 417 and (name N or \ name CA or name C or name O or name CB or name CG )) or resid 418 through 451 or \ (resid 452 and (name N or name CA or name C or name O or name CB )) or resid 45 \ 3 through 459 or (resid 460 and (name N or name CA or name C or name O or name C \ B )) or resid 461 through 507 or (resid 508 through 509 and (name N or name CA o \ r name C or name O or name CB )) or resid 510)) } ncs_group { reference = (chain 'B' and (resid 174 through 175 or (resid 176 and (name N or name CA or na \ me C or name O or name CB )) or resid 177 through 204 or (resid 205 and (name N \ or name CA or name C or name O or name CB )) or resid 206 through 209 or (resid \ 210 and (name N or name CA or name C or name O or name CB or name CG or name CD \ or name NE )) or resid 211 or (resid 212 and (name N or name CA or name C or nam \ e O or name CB )) or resid 213 or (resid 214 through 215 and (name N or name CA \ or name C or name O or name CB )) or resid 216 through 223 or (resid 224 through \ 225 and (name N or name CA or name C or name O or name CB )) or resid 226 throu \ gh 227 or (resid 228 through 229 and (name N or name CA or name C or name O or n \ ame CB )) or resid 230 through 231 or (resid 232 and (name N or name CA or name \ C or name O or name CB or name CG or name CD )) or resid 233 through 238 or (res \ id 239 and (name N or name CA or name C or name O or name CB )) or (resid 240 an \ d (name N or name CA or name C or name O or name CB or name CG )) or (resid 241 \ and (name N or name CA or name C or name O or name CB or name CG or name CD )) o \ r resid 242 through 244 or (resid 245 and (name N or name CA or name C or name O \ or name CB or name CG )) or resid 246 through 264 or (resid 265 through 268 and \ (name N or name CA or name C or name O or name CB )) or resid 269 or (resid 270 \ and (name N or name CA or name C or name O or name CB )) or resid 271 or (resid \ 272 through 273 and (name N or name CA or name C or name O or name CB )) or res \ id 274 through 282 or (resid 283 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD )) or resid 284 through 292 or (resid 293 and (name \ N or name CA or name C or name O or name CB )) or resid 294 through 296 or (res \ id 297 and (name N or name CA or name C or name O or name CB )) or resid 298 thr \ ough 308 or (resid 309 and (name N or name CA or name C or name O or name CB )) \ or (resid 310 through 312 and (name N or name CA or name C or name O or name CB \ )) or resid 313 through 315 or (resid 316 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD )) or resid 317 through 355 or (resid 356 \ and (name N or name CA or name C or name O or name CB or name CG or name CD )) o \ r resid 357 through 360 or (resid 361 and (name N or name CA or name C or name O \ or name CB )) or resid 362 through 369 or (resid 370 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name NE )) or resid 371 thr \ ough 383 or (resid 384 through 386 and (name N or name CA or name C or name O or \ name CB )) or resid 387 through 413 or (resid 414 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name CE )) or resid 415 throug \ h 449 or (resid 450 through 452 and (name N or name CA or name C or name O or na \ me CB )) or resid 453 or (resid 454 and (name N or name CA or name C or name O o \ r name CB )) or resid 455 through 508 or (resid 509 through 510 and (name N or n \ ame CA or name C or name O or name CB )))) selection = (chain 'C' and (resid 174 through 411 or (resid 412 and (name N or name CA or na \ me C or name O or name CB or name CG )) or resid 413 through 442 or (resid 443 a \ nd (name N or name CA or name C or name O or name CB or name CG )) or resid 444 \ through 451 or (resid 452 and (name N or name CA or name C or name O or name CB \ )) or resid 453 through 457 or (resid 458 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD )) or resid 459 through 510)) } ncs_group { reference = chain 'E' selection = (chain 'G' and resid 14 through 28) } ncs_group { reference = chain 'F' selection = (chain 'H' and resid 23 through 37) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.18 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: 1.110 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: 6.240 Check model and map are aligned: 0.190 Set scattering table: 0.140 Process input model: 47.940 Find NCS groups from input model: 1.000 Set up NCS constraints: 0.180 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 59.530 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8190 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 0.163 16130 Z= 0.194 Angle : 0.585 15.465 22556 Z= 0.328 Chirality : 0.041 0.539 2506 Planarity : 0.004 0.046 2393 Dihedral : 24.053 178.705 5971 Min Nonbonded Distance : 1.297 Molprobity Statistics. All-atom Clashscore : 7.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.12 % Favored : 94.88 % Rotamer: Outliers : 4.99 % Allowed : 25.47 % Favored : 69.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -0.23 (0.21), residues: 1663 helix: 1.21 (0.19), residues: 828 sheet: -1.24 (0.52), residues: 82 loop : -1.64 (0.21), residues: 753 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 247 HIS 0.003 0.001 HIS D 96 PHE 0.010 0.001 PHE A 403 TYR 0.010 0.001 TYR D 138 ARG 0.004 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 82 time to evaluate : 1.496 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 217 LEU cc_start: 0.8503 (OUTLIER) cc_final: 0.8189 (tp) REVERT: A 457 ARG cc_start: 0.8113 (ttt90) cc_final: 0.7444 (tmt170) outliers start: 55 outliers final: 52 residues processed: 135 average time/residue: 0.2643 time to fit residues: 54.6148 Evaluate side-chains 132 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 79 time to evaluate : 1.452 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 ILE Chi-restraints excluded: chain A residue 57 VAL Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 183 ARG Chi-restraints excluded: chain A residue 217 LEU Chi-restraints excluded: chain A residue 224 LEU Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 270 VAL Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 282 ARG Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 289 SER Chi-restraints excluded: chain A residue 333 ASP Chi-restraints excluded: chain A residue 437 SER Chi-restraints excluded: chain A residue 484 VAL Chi-restraints excluded: chain A residue 486 SER Chi-restraints excluded: chain A residue 510 LEU Chi-restraints excluded: chain B residue 183 ARG Chi-restraints excluded: chain B residue 218 VAL Chi-restraints excluded: chain B residue 240 ASN Chi-restraints excluded: chain B residue 322 VAL Chi-restraints excluded: chain B residue 363 LEU Chi-restraints excluded: chain B residue 402 SER Chi-restraints excluded: chain B residue 407 ILE Chi-restraints excluded: chain B residue 409 ARG Chi-restraints excluded: chain B residue 493 VAL Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 282 ARG Chi-restraints excluded: chain C residue 409 ARG Chi-restraints excluded: chain C residue 437 SER Chi-restraints excluded: chain C residue 488 ARG Chi-restraints excluded: chain C residue 489 HIS Chi-restraints excluded: chain D residue 14 SER Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 50 TRP Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 90 GLN Chi-restraints excluded: chain D residue 100 SER Chi-restraints excluded: chain D residue 130 SER Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 186 SER Chi-restraints excluded: chain D residue 188 THR Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 237 THR Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 322 VAL Chi-restraints excluded: chain D residue 437 SER Chi-restraints excluded: chain D residue 445 LEU Chi-restraints excluded: chain D residue 469 THR Chi-restraints excluded: chain D residue 493 VAL Chi-restraints excluded: chain D residue 507 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 147 optimal weight: 6.9990 chunk 132 optimal weight: 4.9990 chunk 73 optimal weight: 1.9990 chunk 45 optimal weight: 3.9990 chunk 89 optimal weight: 1.9990 chunk 70 optimal weight: 0.3980 chunk 137 optimal weight: 0.3980 chunk 53 optimal weight: 0.8980 chunk 83 optimal weight: 1.9990 chunk 102 optimal weight: 2.9990 chunk 158 optimal weight: 0.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 240 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8206 moved from start: 0.0531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 16130 Z= 0.200 Angle : 0.537 11.529 22556 Z= 0.293 Chirality : 0.039 0.154 2506 Planarity : 0.004 0.048 2393 Dihedral : 24.515 178.254 3447 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 7.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.39 % Favored : 93.61 % Rotamer: Outliers : 5.70 % Allowed : 22.80 % Favored : 71.50 % 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: -0.07 (0.21), residues: 1663 helix: 1.40 (0.19), residues: 824 sheet: -1.28 (0.52), residues: 83 loop : -1.60 (0.22), residues: 756 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 247 HIS 0.003 0.001 HIS D 96 PHE 0.009 0.001 PHE D 136 TYR 0.012 0.001 TYR D 441 ARG 0.004 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 82 time to evaluate : 1.572 Fit side-chains revert: symmetry clash REVERT: A 457 ARG cc_start: 0.8188 (ttt90) cc_final: 0.7900 (ttt90) REVERT: A 510 LEU cc_start: 0.7836 (OUTLIER) cc_final: 0.7495 (mt) REVERT: B 372 MET cc_start: 0.8407 (OUTLIER) cc_final: 0.7718 (mtt) REVERT: D 236 ASN cc_start: 0.8857 (OUTLIER) cc_final: 0.8292 (t0) REVERT: D 284 ASP cc_start: 0.7805 (OUTLIER) cc_final: 0.7574 (m-30) REVERT: D 346 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.7117 (mp0) REVERT: D 358 ILE cc_start: 0.9154 (OUTLIER) cc_final: 0.8925 (pp) REVERT: D 510 LEU cc_start: 0.7416 (OUTLIER) cc_final: 0.7023 (pp) outliers start: 63 outliers final: 40 residues processed: 135 average time/residue: 0.2444 time to fit residues: 51.6818 Evaluate side-chains 128 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 81 time to evaluate : 1.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 57 VAL Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 190 ASP Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 296 VAL Chi-restraints excluded: chain A residue 333 ASP Chi-restraints excluded: chain A residue 510 LEU Chi-restraints excluded: chain B residue 296 VAL Chi-restraints excluded: chain B residue 322 VAL Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 407 ILE Chi-restraints excluded: chain B residue 409 ARG Chi-restraints excluded: chain B residue 423 THR Chi-restraints excluded: chain B residue 468 ARG Chi-restraints excluded: chain B residue 493 VAL Chi-restraints excluded: chain B residue 510 LEU Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 190 ASP Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 333 ASP Chi-restraints excluded: chain C residue 348 ILE Chi-restraints excluded: chain C residue 374 ILE Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 489 HIS Chi-restraints excluded: chain C residue 508 VAL Chi-restraints excluded: chain D residue 3 TYR Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 50 TRP Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 188 THR Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 236 ASN Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 284 ASP Chi-restraints excluded: chain D residue 322 VAL Chi-restraints excluded: chain D residue 346 GLU Chi-restraints excluded: chain D residue 358 ILE Chi-restraints excluded: chain D residue 390 MET Chi-restraints excluded: chain D residue 445 LEU Chi-restraints excluded: chain D residue 469 THR Chi-restraints excluded: chain D residue 493 VAL Chi-restraints excluded: chain D residue 510 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 88 optimal weight: 0.9980 chunk 49 optimal weight: 1.9990 chunk 132 optimal weight: 4.9990 chunk 108 optimal weight: 0.7980 chunk 43 optimal weight: 0.1980 chunk 159 optimal weight: 3.9990 chunk 171 optimal weight: 7.9990 chunk 141 optimal weight: 0.5980 chunk 157 optimal weight: 7.9990 chunk 54 optimal weight: 0.7980 chunk 127 optimal weight: 0.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 90 GLN D 507 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.0652 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 16130 Z= 0.170 Angle : 0.514 10.589 22556 Z= 0.281 Chirality : 0.038 0.144 2506 Planarity : 0.004 0.048 2393 Dihedral : 24.460 178.116 3390 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.78 % Favored : 94.22 % Rotamer: Outliers : 4.90 % Allowed : 23.33 % Favored : 71.77 % 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: 0.09 (0.21), residues: 1663 helix: 1.56 (0.19), residues: 823 sheet: -1.08 (0.52), residues: 87 loop : -1.57 (0.22), residues: 753 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 247 HIS 0.003 0.001 HIS D 96 PHE 0.009 0.001 PHE A 403 TYR 0.010 0.001 TYR D 441 ARG 0.004 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 86 time to evaluate : 1.373 Fit side-chains revert: symmetry clash REVERT: A 457 ARG cc_start: 0.8114 (ttt90) cc_final: 0.7461 (tmt170) REVERT: B 372 MET cc_start: 0.8316 (OUTLIER) cc_final: 0.7778 (mtt) REVERT: C 301 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.6614 (mp0) REVERT: D 236 ASN cc_start: 0.8893 (OUTLIER) cc_final: 0.8287 (t0) REVERT: D 284 ASP cc_start: 0.7803 (OUTLIER) cc_final: 0.7484 (m-30) REVERT: D 346 GLU cc_start: 0.8353 (OUTLIER) cc_final: 0.7066 (mp0) REVERT: D 358 ILE cc_start: 0.9158 (OUTLIER) cc_final: 0.8933 (pp) outliers start: 54 outliers final: 39 residues processed: 129 average time/residue: 0.2187 time to fit residues: 45.7546 Evaluate side-chains 129 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 84 time to evaluate : 1.467 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 57 VAL Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 190 ASP Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 270 VAL Chi-restraints excluded: chain A residue 333 ASP Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain B residue 296 VAL Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 407 ILE Chi-restraints excluded: chain B residue 423 THR Chi-restraints excluded: chain B residue 468 ARG Chi-restraints excluded: chain B residue 493 VAL Chi-restraints excluded: chain B residue 510 LEU Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 190 ASP Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 284 ASP Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 333 ASP Chi-restraints excluded: chain C residue 348 ILE Chi-restraints excluded: chain C residue 374 ILE Chi-restraints excluded: chain C residue 459 VAL Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 489 HIS Chi-restraints excluded: chain C residue 508 VAL Chi-restraints excluded: chain D residue 3 TYR Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 50 TRP Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 127 ILE Chi-restraints excluded: chain D residue 188 THR Chi-restraints excluded: chain D residue 236 ASN Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 284 ASP Chi-restraints excluded: chain D residue 322 VAL Chi-restraints excluded: chain D residue 346 GLU Chi-restraints excluded: chain D residue 358 ILE Chi-restraints excluded: chain D residue 390 MET Chi-restraints excluded: chain D residue 445 LEU Chi-restraints excluded: chain D residue 469 THR Chi-restraints excluded: chain D residue 493 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 157 optimal weight: 4.9990 chunk 119 optimal weight: 0.7980 chunk 82 optimal weight: 0.9990 chunk 17 optimal weight: 0.7980 chunk 75 optimal weight: 0.9990 chunk 106 optimal weight: 0.7980 chunk 159 optimal weight: 2.9990 chunk 169 optimal weight: 3.9990 chunk 83 optimal weight: 3.9990 chunk 151 optimal weight: 2.9990 chunk 45 optimal weight: 2.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 308 ASN D 90 GLN D 507 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8200 moved from start: 0.0749 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.123 16130 Z= 0.205 Angle : 0.525 10.230 22556 Z= 0.287 Chirality : 0.038 0.153 2506 Planarity : 0.004 0.048 2393 Dihedral : 24.513 178.379 3376 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 6.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.39 % Favored : 93.61 % Rotamer: Outliers : 5.52 % Allowed : 22.26 % Favored : 72.22 % 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: 0.10 (0.21), residues: 1663 helix: 1.56 (0.19), residues: 827 sheet: -1.06 (0.53), residues: 88 loop : -1.59 (0.22), residues: 748 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 247 HIS 0.003 0.001 HIS D 96 PHE 0.008 0.001 PHE A 403 TYR 0.012 0.001 TYR D 441 ARG 0.004 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 91 time to evaluate : 1.456 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 457 ARG cc_start: 0.8101 (ttt90) cc_final: 0.7461 (tmt170) REVERT: B 372 MET cc_start: 0.8331 (OUTLIER) cc_final: 0.7833 (mtt) REVERT: B 424 LYS cc_start: 0.8323 (OUTLIER) cc_final: 0.6989 (mppt) REVERT: C 301 GLU cc_start: 0.7388 (OUTLIER) cc_final: 0.6276 (mp0) REVERT: D 236 ASN cc_start: 0.8863 (OUTLIER) cc_final: 0.8302 (t0) REVERT: D 284 ASP cc_start: 0.7820 (OUTLIER) cc_final: 0.7502 (m-30) REVERT: D 346 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.7107 (mp0) REVERT: D 358 ILE cc_start: 0.9151 (OUTLIER) cc_final: 0.8930 (pp) REVERT: D 510 LEU cc_start: 0.7427 (OUTLIER) cc_final: 0.7066 (pp) outliers start: 61 outliers final: 43 residues processed: 136 average time/residue: 0.2426 time to fit residues: 51.6740 Evaluate side-chains 135 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 84 time to evaluate : 1.561 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 57 VAL Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 190 ASP Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 270 VAL Chi-restraints excluded: chain A residue 282 ARG Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 296 VAL Chi-restraints excluded: chain A residue 333 ASP Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain B residue 296 VAL Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 407 ILE Chi-restraints excluded: chain B residue 423 THR Chi-restraints excluded: chain B residue 424 LYS Chi-restraints excluded: chain B residue 468 ARG Chi-restraints excluded: chain B residue 493 VAL Chi-restraints excluded: chain B residue 510 LEU Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 190 ASP Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 284 ASP Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 333 ASP Chi-restraints excluded: chain C residue 348 ILE Chi-restraints excluded: chain C residue 374 ILE Chi-restraints excluded: chain C residue 459 VAL Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 489 HIS Chi-restraints excluded: chain C residue 508 VAL Chi-restraints excluded: chain D residue 3 TYR Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 50 TRP Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 127 ILE Chi-restraints excluded: chain D residue 188 THR Chi-restraints excluded: chain D residue 224 LEU Chi-restraints excluded: chain D residue 236 ASN Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 284 ASP Chi-restraints excluded: chain D residue 322 VAL Chi-restraints excluded: chain D residue 346 GLU Chi-restraints excluded: chain D residue 358 ILE Chi-restraints excluded: chain D residue 390 MET Chi-restraints excluded: chain D residue 402 SER Chi-restraints excluded: chain D residue 445 LEU Chi-restraints excluded: chain D residue 493 VAL Chi-restraints excluded: chain D residue 510 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 140 optimal weight: 2.9990 chunk 96 optimal weight: 6.9990 chunk 2 optimal weight: 0.3980 chunk 125 optimal weight: 6.9990 chunk 69 optimal weight: 0.5980 chunk 144 optimal weight: 0.6980 chunk 116 optimal weight: 1.9990 chunk 0 optimal weight: 10.0000 chunk 86 optimal weight: 1.9990 chunk 151 optimal weight: 1.9990 chunk 42 optimal weight: 3.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 507 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8222 moved from start: 0.0858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.099 16130 Z= 0.230 Angle : 0.542 10.230 22556 Z= 0.297 Chirality : 0.039 0.162 2506 Planarity : 0.004 0.048 2393 Dihedral : 24.598 178.345 3374 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 7.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.20 % Favored : 93.80 % Rotamer: Outliers : 5.79 % Allowed : 22.44 % Favored : 71.77 % 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: 0.01 (0.21), residues: 1663 helix: 1.48 (0.19), residues: 828 sheet: -1.02 (0.53), residues: 88 loop : -1.63 (0.22), residues: 747 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 247 HIS 0.003 0.001 HIS D 96 PHE 0.008 0.001 PHE D 136 TYR 0.014 0.001 TYR D 441 ARG 0.003 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 89 time to evaluate : 1.569 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 446 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7589 (tt0) REVERT: A 457 ARG cc_start: 0.8130 (ttt90) cc_final: 0.7477 (tmt170) REVERT: B 372 MET cc_start: 0.8420 (OUTLIER) cc_final: 0.7945 (mtt) REVERT: B 424 LYS cc_start: 0.8353 (OUTLIER) cc_final: 0.7013 (mppt) REVERT: C 301 GLU cc_start: 0.7392 (OUTLIER) cc_final: 0.6210 (mp0) REVERT: D 236 ASN cc_start: 0.8895 (OUTLIER) cc_final: 0.8327 (t0) REVERT: D 346 GLU cc_start: 0.8408 (OUTLIER) cc_final: 0.7170 (mp0) REVERT: D 358 ILE cc_start: 0.9161 (OUTLIER) cc_final: 0.8939 (pp) REVERT: D 510 LEU cc_start: 0.7449 (OUTLIER) cc_final: 0.7086 (pp) outliers start: 64 outliers final: 47 residues processed: 136 average time/residue: 0.2499 time to fit residues: 52.7345 Evaluate side-chains 141 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 86 time to evaluate : 1.403 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 57 VAL Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 190 ASP Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 270 VAL Chi-restraints excluded: chain A residue 282 ARG Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 296 VAL Chi-restraints excluded: chain A residue 333 ASP Chi-restraints excluded: chain A residue 446 GLU Chi-restraints excluded: chain A residue 484 VAL Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain B residue 296 VAL Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 407 ILE Chi-restraints excluded: chain B residue 409 ARG Chi-restraints excluded: chain B residue 423 THR Chi-restraints excluded: chain B residue 424 LYS Chi-restraints excluded: chain B residue 468 ARG Chi-restraints excluded: chain B residue 493 VAL Chi-restraints excluded: chain B residue 510 LEU Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 190 ASP Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 284 ASP Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 303 ILE Chi-restraints excluded: chain C residue 333 ASP Chi-restraints excluded: chain C residue 348 ILE Chi-restraints excluded: chain C residue 374 ILE Chi-restraints excluded: chain C residue 459 VAL Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 489 HIS Chi-restraints excluded: chain C residue 508 VAL Chi-restraints excluded: chain D residue 3 TYR Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 50 TRP Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 127 ILE Chi-restraints excluded: chain D residue 188 THR Chi-restraints excluded: chain D residue 224 LEU Chi-restraints excluded: chain D residue 236 ASN Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 322 VAL Chi-restraints excluded: chain D residue 346 GLU Chi-restraints excluded: chain D residue 358 ILE Chi-restraints excluded: chain D residue 390 MET Chi-restraints excluded: chain D residue 402 SER Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 445 LEU Chi-restraints excluded: chain D residue 493 VAL Chi-restraints excluded: chain D residue 510 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 56 optimal weight: 0.9980 chunk 152 optimal weight: 4.9990 chunk 33 optimal weight: 0.6980 chunk 99 optimal weight: 5.9990 chunk 41 optimal weight: 0.5980 chunk 169 optimal weight: 3.9990 chunk 140 optimal weight: 0.0470 chunk 78 optimal weight: 0.8980 chunk 14 optimal weight: 0.5980 chunk 88 optimal weight: 0.7980 chunk 163 optimal weight: 4.9990 overall best weight: 0.5478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 90 GLN D 507 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8171 moved from start: 0.0852 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.097 16130 Z= 0.167 Angle : 0.506 10.068 22556 Z= 0.277 Chirality : 0.037 0.143 2506 Planarity : 0.004 0.048 2393 Dihedral : 24.472 177.654 3374 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 6.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.90 % Favored : 94.10 % Rotamer: Outliers : 4.81 % Allowed : 23.51 % Favored : 71.68 % 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: 0.22 (0.21), residues: 1663 helix: 1.66 (0.19), residues: 828 sheet: -0.95 (0.53), residues: 87 loop : -1.52 (0.22), residues: 748 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 247 HIS 0.004 0.001 HIS D 96 PHE 0.010 0.001 PHE A 403 TYR 0.009 0.001 TYR D 441 ARG 0.004 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 90 time to evaluate : 1.503 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 295 ARG cc_start: 0.8028 (OUTLIER) cc_final: 0.6612 (mtt180) REVERT: A 446 GLU cc_start: 0.7941 (OUTLIER) cc_final: 0.7623 (tt0) REVERT: A 457 ARG cc_start: 0.8036 (ttt90) cc_final: 0.7443 (tmt170) REVERT: B 372 MET cc_start: 0.8325 (OUTLIER) cc_final: 0.7822 (mtt) REVERT: B 424 LYS cc_start: 0.8330 (OUTLIER) cc_final: 0.7048 (mppt) REVERT: C 301 GLU cc_start: 0.7371 (OUTLIER) cc_final: 0.6261 (mp0) REVERT: D 236 ASN cc_start: 0.8897 (OUTLIER) cc_final: 0.8298 (t0) REVERT: D 346 GLU cc_start: 0.8336 (OUTLIER) cc_final: 0.7061 (mp0) REVERT: D 358 ILE cc_start: 0.9153 (OUTLIER) cc_final: 0.8939 (pp) REVERT: D 510 LEU cc_start: 0.7310 (OUTLIER) cc_final: 0.6945 (pp) outliers start: 53 outliers final: 37 residues processed: 128 average time/residue: 0.2500 time to fit residues: 49.1873 Evaluate side-chains 135 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 89 time to evaluate : 1.610 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 VAL Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 190 ASP Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 270 VAL Chi-restraints excluded: chain A residue 282 ARG Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 295 ARG Chi-restraints excluded: chain A residue 333 ASP Chi-restraints excluded: chain A residue 446 GLU Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain B residue 183 ARG Chi-restraints excluded: chain B residue 296 VAL Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 407 ILE Chi-restraints excluded: chain B residue 409 ARG Chi-restraints excluded: chain B residue 423 THR Chi-restraints excluded: chain B residue 424 LYS Chi-restraints excluded: chain B residue 468 ARG Chi-restraints excluded: chain B residue 493 VAL Chi-restraints excluded: chain B residue 510 LEU Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 190 ASP Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 284 ASP Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 333 ASP Chi-restraints excluded: chain C residue 348 ILE Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 489 HIS Chi-restraints excluded: chain C residue 508 VAL Chi-restraints excluded: chain D residue 3 TYR Chi-restraints excluded: chain D residue 50 TRP Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 127 ILE Chi-restraints excluded: chain D residue 236 ASN Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 284 ASP Chi-restraints excluded: chain D residue 322 VAL Chi-restraints excluded: chain D residue 346 GLU Chi-restraints excluded: chain D residue 358 ILE Chi-restraints excluded: chain D residue 390 MET Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 445 LEU Chi-restraints excluded: chain D residue 493 VAL Chi-restraints excluded: chain D residue 510 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 19 optimal weight: 7.9990 chunk 96 optimal weight: 6.9990 chunk 123 optimal weight: 0.9980 chunk 95 optimal weight: 0.5980 chunk 142 optimal weight: 3.9990 chunk 94 optimal weight: 2.9990 chunk 168 optimal weight: 3.9990 chunk 105 optimal weight: 0.9980 chunk 102 optimal weight: 0.5980 chunk 77 optimal weight: 0.7980 chunk 104 optimal weight: 3.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 90 GLN D 507 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8189 moved from start: 0.0885 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.092 16130 Z= 0.188 Angle : 0.517 9.924 22556 Z= 0.282 Chirality : 0.038 0.153 2506 Planarity : 0.004 0.047 2393 Dihedral : 24.483 178.232 3371 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.96 % Favored : 94.04 % Rotamer: Outliers : 5.25 % Allowed : 23.06 % Favored : 71.68 % 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: 0.23 (0.21), residues: 1663 helix: 1.64 (0.19), residues: 829 sheet: -0.93 (0.53), residues: 87 loop : -1.49 (0.22), residues: 747 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 247 HIS 0.003 0.001 HIS D 96 PHE 0.009 0.001 PHE A 403 TYR 0.012 0.001 TYR D 441 ARG 0.003 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 89 time to evaluate : 1.401 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 295 ARG cc_start: 0.8046 (OUTLIER) cc_final: 0.6662 (mtt180) REVERT: A 446 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.7480 (tt0) REVERT: A 457 ARG cc_start: 0.8090 (ttt90) cc_final: 0.7476 (tmt170) REVERT: A 458 LYS cc_start: 0.8211 (OUTLIER) cc_final: 0.7753 (ttmm) REVERT: B 372 MET cc_start: 0.8332 (OUTLIER) cc_final: 0.7837 (mtt) REVERT: B 424 LYS cc_start: 0.8346 (OUTLIER) cc_final: 0.7015 (mppt) REVERT: C 301 GLU cc_start: 0.7374 (OUTLIER) cc_final: 0.6266 (mp0) REVERT: D 236 ASN cc_start: 0.8914 (OUTLIER) cc_final: 0.8313 (t0) REVERT: D 346 GLU cc_start: 0.8383 (OUTLIER) cc_final: 0.7095 (mp0) REVERT: D 358 ILE cc_start: 0.9149 (OUTLIER) cc_final: 0.8921 (pp) REVERT: D 510 LEU cc_start: 0.7422 (OUTLIER) cc_final: 0.7057 (pp) outliers start: 58 outliers final: 44 residues processed: 131 average time/residue: 0.2546 time to fit residues: 51.1521 Evaluate side-chains 139 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 85 time to evaluate : 1.499 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 57 VAL Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 190 ASP Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 270 VAL Chi-restraints excluded: chain A residue 282 ARG Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 295 ARG Chi-restraints excluded: chain A residue 333 ASP Chi-restraints excluded: chain A residue 446 GLU Chi-restraints excluded: chain A residue 458 LYS Chi-restraints excluded: chain A residue 469 THR Chi-restraints excluded: chain A residue 484 VAL Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain B residue 183 ARG Chi-restraints excluded: chain B residue 296 VAL Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 407 ILE Chi-restraints excluded: chain B residue 409 ARG Chi-restraints excluded: chain B residue 423 THR Chi-restraints excluded: chain B residue 424 LYS Chi-restraints excluded: chain B residue 468 ARG Chi-restraints excluded: chain B residue 493 VAL Chi-restraints excluded: chain B residue 510 LEU Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 190 ASP Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 284 ASP Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 333 ASP Chi-restraints excluded: chain C residue 348 ILE Chi-restraints excluded: chain C residue 374 ILE Chi-restraints excluded: chain C residue 459 VAL Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 489 HIS Chi-restraints excluded: chain C residue 508 VAL Chi-restraints excluded: chain D residue 3 TYR Chi-restraints excluded: chain D residue 50 TRP Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 127 ILE Chi-restraints excluded: chain D residue 236 ASN Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 284 ASP Chi-restraints excluded: chain D residue 322 VAL Chi-restraints excluded: chain D residue 346 GLU Chi-restraints excluded: chain D residue 358 ILE Chi-restraints excluded: chain D residue 390 MET Chi-restraints excluded: chain D residue 402 SER Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 445 LEU Chi-restraints excluded: chain D residue 493 VAL Chi-restraints excluded: chain D residue 507 ASN Chi-restraints excluded: chain D residue 510 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 67 optimal weight: 2.9990 chunk 100 optimal weight: 0.9990 chunk 50 optimal weight: 2.9990 chunk 33 optimal weight: 0.8980 chunk 32 optimal weight: 2.9990 chunk 107 optimal weight: 0.0770 chunk 114 optimal weight: 0.7980 chunk 83 optimal weight: 0.8980 chunk 15 optimal weight: 9.9990 chunk 132 optimal weight: 4.9990 chunk 153 optimal weight: 0.5980 overall best weight: 0.6538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 90 GLN D 507 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8176 moved from start: 0.0910 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.090 16130 Z= 0.174 Angle : 0.510 9.920 22556 Z= 0.278 Chirality : 0.038 0.150 2506 Planarity : 0.004 0.047 2393 Dihedral : 24.456 178.080 3369 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.60 % Favored : 94.40 % Rotamer: Outliers : 5.25 % Allowed : 23.24 % Favored : 71.50 % 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: 0.28 (0.21), residues: 1663 helix: 1.70 (0.19), residues: 827 sheet: -0.89 (0.53), residues: 87 loop : -1.48 (0.22), residues: 749 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 247 HIS 0.003 0.001 HIS D 96 PHE 0.009 0.001 PHE A 403 TYR 0.010 0.001 TYR D 441 ARG 0.003 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 88 time to evaluate : 1.531 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 295 ARG cc_start: 0.8005 (OUTLIER) cc_final: 0.6603 (mtt180) REVERT: A 446 GLU cc_start: 0.7946 (OUTLIER) cc_final: 0.7450 (tt0) REVERT: A 457 ARG cc_start: 0.8054 (ttt90) cc_final: 0.7448 (tmt170) REVERT: A 458 LYS cc_start: 0.8118 (OUTLIER) cc_final: 0.7640 (ttmm) REVERT: B 372 MET cc_start: 0.8352 (OUTLIER) cc_final: 0.7837 (mtt) REVERT: B 424 LYS cc_start: 0.8319 (OUTLIER) cc_final: 0.7005 (mppt) REVERT: C 301 GLU cc_start: 0.7305 (OUTLIER) cc_final: 0.6421 (mp0) REVERT: D 236 ASN cc_start: 0.8900 (OUTLIER) cc_final: 0.8299 (t0) REVERT: D 346 GLU cc_start: 0.8353 (OUTLIER) cc_final: 0.7075 (mp0) REVERT: D 358 ILE cc_start: 0.9147 (OUTLIER) cc_final: 0.8919 (pp) REVERT: D 510 LEU cc_start: 0.7185 (OUTLIER) cc_final: 0.6846 (pp) outliers start: 58 outliers final: 43 residues processed: 130 average time/residue: 0.2762 time to fit residues: 54.3489 Evaluate side-chains 138 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 85 time to evaluate : 1.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 57 VAL Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 190 ASP Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 270 VAL Chi-restraints excluded: chain A residue 282 ARG Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 295 ARG Chi-restraints excluded: chain A residue 333 ASP Chi-restraints excluded: chain A residue 446 GLU Chi-restraints excluded: chain A residue 456 MET Chi-restraints excluded: chain A residue 458 LYS Chi-restraints excluded: chain A residue 469 THR Chi-restraints excluded: chain A residue 484 VAL Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain B residue 183 ARG Chi-restraints excluded: chain B residue 296 VAL Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 407 ILE Chi-restraints excluded: chain B residue 409 ARG Chi-restraints excluded: chain B residue 423 THR Chi-restraints excluded: chain B residue 424 LYS Chi-restraints excluded: chain B residue 468 ARG Chi-restraints excluded: chain B residue 493 VAL Chi-restraints excluded: chain B residue 510 LEU Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 190 ASP Chi-restraints excluded: chain C residue 284 ASP Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 333 ASP Chi-restraints excluded: chain C residue 348 ILE Chi-restraints excluded: chain C residue 374 ILE Chi-restraints excluded: chain C residue 459 VAL Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 489 HIS Chi-restraints excluded: chain C residue 508 VAL Chi-restraints excluded: chain D residue 3 TYR Chi-restraints excluded: chain D residue 50 TRP Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 127 ILE Chi-restraints excluded: chain D residue 236 ASN Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 284 ASP Chi-restraints excluded: chain D residue 334 LYS Chi-restraints excluded: chain D residue 346 GLU Chi-restraints excluded: chain D residue 358 ILE Chi-restraints excluded: chain D residue 390 MET Chi-restraints excluded: chain D residue 402 SER Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 445 LEU Chi-restraints excluded: chain D residue 493 VAL Chi-restraints excluded: chain D residue 510 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 161 optimal weight: 0.6980 chunk 147 optimal weight: 4.9990 chunk 157 optimal weight: 0.5980 chunk 94 optimal weight: 2.9990 chunk 68 optimal weight: 0.6980 chunk 123 optimal weight: 0.7980 chunk 48 optimal weight: 0.6980 chunk 142 optimal weight: 3.9990 chunk 148 optimal weight: 3.9990 chunk 156 optimal weight: 0.0000 chunk 103 optimal weight: 2.9990 overall best weight: 0.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 90 GLN D 507 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 moved from start: 0.0971 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.090 16130 Z= 0.164 Angle : 0.503 9.924 22556 Z= 0.274 Chirality : 0.037 0.149 2506 Planarity : 0.004 0.047 2393 Dihedral : 24.411 177.970 3368 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.72 % Favored : 94.28 % Rotamer: Outliers : 5.08 % Allowed : 23.33 % Favored : 71.59 % 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: 0.34 (0.21), residues: 1663 helix: 1.78 (0.19), residues: 825 sheet: -0.84 (0.53), residues: 87 loop : -1.49 (0.22), residues: 751 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 247 HIS 0.003 0.001 HIS D 96 PHE 0.010 0.001 PHE A 403 TYR 0.009 0.001 TYR D 441 ARG 0.004 0.000 ARG A 189 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 91 time to evaluate : 1.520 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 295 ARG cc_start: 0.7984 (OUTLIER) cc_final: 0.6580 (mtt180) REVERT: A 446 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7420 (tt0) REVERT: A 457 ARG cc_start: 0.7999 (ttt90) cc_final: 0.7411 (tmt170) REVERT: A 458 LYS cc_start: 0.8063 (OUTLIER) cc_final: 0.7560 (ttmt) REVERT: B 372 MET cc_start: 0.8321 (OUTLIER) cc_final: 0.7805 (mtt) REVERT: B 424 LYS cc_start: 0.8306 (OUTLIER) cc_final: 0.7044 (mppt) REVERT: C 301 GLU cc_start: 0.7341 (OUTLIER) cc_final: 0.6434 (mp0) REVERT: D 236 ASN cc_start: 0.8898 (OUTLIER) cc_final: 0.8298 (t0) REVERT: D 346 GLU cc_start: 0.8354 (OUTLIER) cc_final: 0.7077 (mp0) REVERT: D 358 ILE cc_start: 0.9137 (OUTLIER) cc_final: 0.8919 (pp) REVERT: D 510 LEU cc_start: 0.7203 (OUTLIER) cc_final: 0.6823 (pp) outliers start: 56 outliers final: 45 residues processed: 131 average time/residue: 0.2665 time to fit residues: 53.2687 Evaluate side-chains 143 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 88 time to evaluate : 1.354 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 57 VAL Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 190 ASP Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 270 VAL Chi-restraints excluded: chain A residue 282 ARG Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 295 ARG Chi-restraints excluded: chain A residue 333 ASP Chi-restraints excluded: chain A residue 446 GLU Chi-restraints excluded: chain A residue 456 MET Chi-restraints excluded: chain A residue 458 LYS Chi-restraints excluded: chain A residue 484 VAL Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain B residue 183 ARG Chi-restraints excluded: chain B residue 296 VAL Chi-restraints excluded: chain B residue 363 LEU Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 407 ILE Chi-restraints excluded: chain B residue 409 ARG Chi-restraints excluded: chain B residue 423 THR Chi-restraints excluded: chain B residue 424 LYS Chi-restraints excluded: chain B residue 468 ARG Chi-restraints excluded: chain B residue 493 VAL Chi-restraints excluded: chain B residue 510 LEU Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 190 ASP Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 284 ASP Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 333 ASP Chi-restraints excluded: chain C residue 348 ILE Chi-restraints excluded: chain C residue 374 ILE Chi-restraints excluded: chain C residue 459 VAL Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 489 HIS Chi-restraints excluded: chain C residue 508 VAL Chi-restraints excluded: chain D residue 3 TYR Chi-restraints excluded: chain D residue 50 TRP Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 127 ILE Chi-restraints excluded: chain D residue 236 ASN Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 284 ASP Chi-restraints excluded: chain D residue 334 LYS Chi-restraints excluded: chain D residue 346 GLU Chi-restraints excluded: chain D residue 358 ILE Chi-restraints excluded: chain D residue 390 MET Chi-restraints excluded: chain D residue 402 SER Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 445 LEU Chi-restraints excluded: chain D residue 493 VAL Chi-restraints excluded: chain D residue 507 ASN Chi-restraints excluded: chain D residue 510 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 166 optimal weight: 3.9990 chunk 101 optimal weight: 0.9980 chunk 78 optimal weight: 1.9990 chunk 115 optimal weight: 3.9990 chunk 174 optimal weight: 3.9990 chunk 160 optimal weight: 0.8980 chunk 138 optimal weight: 2.9990 chunk 14 optimal weight: 0.3980 chunk 107 optimal weight: 0.0770 chunk 85 optimal weight: 7.9990 chunk 110 optimal weight: 0.7980 overall best weight: 0.6338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 90 GLN D 507 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8166 moved from start: 0.0985 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.089 16130 Z= 0.172 Angle : 0.507 9.917 22556 Z= 0.276 Chirality : 0.038 0.151 2506 Planarity : 0.004 0.081 2393 Dihedral : 24.409 177.920 3368 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.66 % Favored : 94.34 % Rotamer: Outliers : 5.08 % Allowed : 23.24 % Favored : 71.68 % 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: 0.35 (0.21), residues: 1663 helix: 1.79 (0.19), residues: 825 sheet: -0.84 (0.53), residues: 87 loop : -1.49 (0.22), residues: 751 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 247 HIS 0.004 0.001 HIS D 96 PHE 0.009 0.001 PHE A 403 TYR 0.010 0.001 TYR D 441 ARG 0.003 0.000 ARG A 189 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3326 Ramachandran restraints generated. 1663 Oldfield, 0 Emsley, 1663 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 88 time to evaluate : 1.468 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 295 ARG cc_start: 0.7989 (OUTLIER) cc_final: 0.6586 (mtt180) REVERT: A 446 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7427 (tt0) REVERT: A 457 ARG cc_start: 0.8020 (ttt90) cc_final: 0.7426 (tmt170) REVERT: A 458 LYS cc_start: 0.8096 (OUTLIER) cc_final: 0.7608 (ttmt) REVERT: B 372 MET cc_start: 0.8334 (OUTLIER) cc_final: 0.7819 (mtt) REVERT: B 424 LYS cc_start: 0.8303 (OUTLIER) cc_final: 0.7035 (mppt) REVERT: C 301 GLU cc_start: 0.7345 (OUTLIER) cc_final: 0.6434 (mp0) REVERT: D 236 ASN cc_start: 0.8902 (OUTLIER) cc_final: 0.8303 (t0) REVERT: D 346 GLU cc_start: 0.8366 (OUTLIER) cc_final: 0.7091 (mp0) REVERT: D 358 ILE cc_start: 0.9141 (OUTLIER) cc_final: 0.8913 (pp) REVERT: D 510 LEU cc_start: 0.7209 (OUTLIER) cc_final: 0.6830 (pp) outliers start: 56 outliers final: 45 residues processed: 129 average time/residue: 0.2630 time to fit residues: 51.4095 Evaluate side-chains 143 residues out of total 1353 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 88 time to evaluate : 1.483 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 ASP Chi-restraints excluded: chain A residue 57 VAL Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 190 ASP Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 270 VAL Chi-restraints excluded: chain A residue 282 ARG Chi-restraints excluded: chain A residue 284 ASP Chi-restraints excluded: chain A residue 295 ARG Chi-restraints excluded: chain A residue 333 ASP Chi-restraints excluded: chain A residue 446 GLU Chi-restraints excluded: chain A residue 456 MET Chi-restraints excluded: chain A residue 458 LYS Chi-restraints excluded: chain A residue 484 VAL Chi-restraints excluded: chain A residue 493 VAL Chi-restraints excluded: chain B residue 183 ARG Chi-restraints excluded: chain B residue 202 LEU Chi-restraints excluded: chain B residue 296 VAL Chi-restraints excluded: chain B residue 363 LEU Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain B residue 407 ILE Chi-restraints excluded: chain B residue 409 ARG Chi-restraints excluded: chain B residue 423 THR Chi-restraints excluded: chain B residue 424 LYS Chi-restraints excluded: chain B residue 468 ARG Chi-restraints excluded: chain B residue 493 VAL Chi-restraints excluded: chain B residue 510 LEU Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 190 ASP Chi-restraints excluded: chain C residue 252 LEU Chi-restraints excluded: chain C residue 284 ASP Chi-restraints excluded: chain C residue 301 GLU Chi-restraints excluded: chain C residue 333 ASP Chi-restraints excluded: chain C residue 348 ILE Chi-restraints excluded: chain C residue 374 ILE Chi-restraints excluded: chain C residue 459 VAL Chi-restraints excluded: chain C residue 468 ARG Chi-restraints excluded: chain C residue 489 HIS Chi-restraints excluded: chain C residue 508 VAL Chi-restraints excluded: chain D residue 3 TYR Chi-restraints excluded: chain D residue 50 TRP Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 127 ILE Chi-restraints excluded: chain D residue 236 ASN Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 284 ASP Chi-restraints excluded: chain D residue 334 LYS Chi-restraints excluded: chain D residue 346 GLU Chi-restraints excluded: chain D residue 358 ILE Chi-restraints excluded: chain D residue 390 MET Chi-restraints excluded: chain D residue 402 SER Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 445 LEU Chi-restraints excluded: chain D residue 493 VAL Chi-restraints excluded: chain D residue 510 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 147 optimal weight: 4.9990 chunk 42 optimal weight: 2.9990 chunk 128 optimal weight: 6.9990 chunk 20 optimal weight: 0.5980 chunk 38 optimal weight: 1.9990 chunk 139 optimal weight: 1.9990 chunk 58 optimal weight: 2.9990 chunk 142 optimal weight: 0.4980 chunk 17 optimal weight: 0.9990 chunk 25 optimal weight: 0.0040 chunk 122 optimal weight: 0.0770 overall best weight: 0.4352 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 507 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3642 r_free = 0.3642 target = 0.122297 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3294 r_free = 0.3294 target = 0.098104 restraints weight = 45059.472| |-----------------------------------------------------------------------------| r_work (start): 0.3274 rms_B_bonded: 2.40 r_work: 0.3033 rms_B_bonded: 3.61 restraints_weight: 0.5000 r_work (final): 0.3033 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3030 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3030 r_free = 0.3030 target_work(ls_wunit_k1) = 0.083 | | occupancies: max = 1.00 min = 0.18 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3029 r_free = 0.3029 target_work(ls_wunit_k1) = 0.083 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3029 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8185 moved from start: 0.1076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 16130 Z= 0.158 Angle : 0.497 9.747 22556 Z= 0.271 Chirality : 0.037 0.148 2506 Planarity : 0.004 0.067 2393 Dihedral : 24.358 177.968 3368 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 6.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.66 % Favored : 94.34 % Rotamer: Outliers : 4.63 % Allowed : 23.69 % Favored : 71.68 % 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: 0.42 (0.21), residues: 1663 helix: 1.85 (0.19), residues: 827 sheet: -0.79 (0.53), residues: 87 loop : -1.48 (0.22), residues: 749 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 247 HIS 0.004 0.000 HIS D 96 PHE 0.010 0.001 PHE A 403 TYR 0.008 0.001 TYR B 441 ARG 0.004 0.000 ARG A 189 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2822.10 seconds wall clock time: 51 minutes 28.60 seconds (3088.60 seconds total)