Starting phenix.real_space_refine on Sun Mar 17 09:15:51 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7apd_11852/03_2024/7apd_11852.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7apd_11852/03_2024/7apd_11852.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7apd_11852/03_2024/7apd_11852.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7apd_11852/03_2024/7apd_11852.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7apd_11852/03_2024/7apd_11852.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7apd_11852/03_2024/7apd_11852.pdb" } resolution = 3.9 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= 0.048 sd= 0.782 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: 5 Type Number sf(0) Gaussians P 76 5.49 5 S 78 5.16 5 C 10876 2.51 5 N 3005 2.21 5 O 3261 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "G PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 171": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 294": "OE1" <-> "OE2" Residue "B ASP 312": "OD1" <-> "OD2" Residue "B TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 322": "OD1" <-> "OD2" Residue "B GLU 334": "OE1" <-> "OE2" Residue "B ARG 366": "NH1" <-> "NH2" Residue "B TYR 368": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 370": "NH1" <-> "NH2" Residue "B TYR 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 392": "OE1" <-> "OE2" Residue "B PHE 402": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 412": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 471": "OD1" <-> "OD2" Residue "B ASP 479": "OD1" <-> "OD2" Residue "B ASP 489": "OD1" <-> "OD2" Residue "B ASP 497": "OD1" <-> "OD2" Residue "B TYR 499": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 504": "OD1" <-> "OD2" Residue "B ASP 525": "OD1" <-> "OD2" Residue "B GLU 529": "OE1" <-> "OE2" Residue "B ASP 530": "OD1" <-> "OD2" Residue "B ASP 561": "OD1" <-> "OD2" Residue "B PHE 567": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 334": "OE1" <-> "OE2" Residue "C ARG 366": "NH1" <-> "NH2" Residue "C TYR 368": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 372": "OE1" <-> "OE2" Residue "C GLU 392": "OE1" <-> "OE2" Residue "C PHE 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 479": "OD1" <-> "OD2" Residue "C TYR 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 529": "OE1" <-> "OE2" Residue "C ASP 530": "OD1" <-> "OD2" Residue "C TYR 532": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 543": "NH1" <-> "NH2" Residue "C PHE 544": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 563": "OD1" <-> "OD2" Residue "C PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 312": "OD1" <-> "OD2" Residue "D TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 327": "OE1" <-> "OE2" Residue "D GLU 334": "OE1" <-> "OE2" Residue "D GLU 372": "OE1" <-> "OE2" Residue "D GLU 392": "OE1" <-> "OE2" Residue "D PHE 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 404": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 412": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 489": "OD1" <-> "OD2" Residue "D ASP 525": "OD1" <-> "OD2" Residue "D TYR 534": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 544": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 545": "OE1" <-> "OE2" Residue "D PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 309": "OE1" <-> "OE2" Residue "E PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 327": "OE1" <-> "OE2" Residue "E GLU 334": "OE1" <-> "OE2" Residue "E ASP 342": "OD1" <-> "OD2" Residue "E ARG 370": "NH1" <-> "NH2" Residue "E TYR 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 392": "OE1" <-> "OE2" Residue "E PHE 412": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 479": "OD1" <-> "OD2" Residue "E ASP 504": "OD1" <-> "OD2" Residue "E ASP 525": "OD1" <-> "OD2" Residue "E ASP 530": "OD1" <-> "OD2" Residue "E TYR 532": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 534": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 545": "OE1" <-> "OE2" Residue "F PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 334": "OE1" <-> "OE2" Residue "F PHE 348": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 368": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 392": "OE1" <-> "OE2" Residue "F PHE 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 449": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 488": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 504": "OD1" <-> "OD2" Residue "F ASP 525": "OD1" <-> "OD2" Residue "F ASP 530": "OD1" <-> "OD2" Residue "F TYR 532": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 534": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 545": "OE1" <-> "OE2" Residue "F ASP 561": "OD1" <-> "OD2" Residue "F ASP 563": "OD1" <-> "OD2" Residue "F PHE 567": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 576": "OD1" <-> "OD2" Residue "A ASP 312": "OD1" <-> "OD2" Residue "A PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 368": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 412": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 449": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 529": "OE1" <-> "OE2" Residue "A TYR 532": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 563": "OD1" <-> "OD2" Residue "A PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 17296 Number of models: 1 Model: "" Number of chains: 10 Chain: "G" Number of atoms: 1201 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1201 Classifications: {'peptide': 152} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 146} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASN:plan1': 1} Unresolved non-hydrogen planarities: 3 Chain: "B" Number of atoms: 2238 Number of conformers: 1 Conformer: "" Number of residues, atoms: 289, 2238 Classifications: {'peptide': 289} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 9, 'TRANS': 279} Unresolved non-hydrogen bonds: 82 Unresolved non-hydrogen angles: 104 Unresolved non-hydrogen dihedrals: 62 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 8, 'ARG:plan': 1, 'PHE:plan': 1, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 62 Chain: "C" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2228 Classifications: {'peptide': 287} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'PTRANS': 9, 'TRANS': 277} Unresolved non-hydrogen bonds: 79 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 8, 'ARG:plan': 1, 'PHE:plan': 1, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 62 Chain: "D" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2228 Classifications: {'peptide': 287} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'PTRANS': 9, 'TRANS': 277} Unresolved non-hydrogen bonds: 79 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 8, 'ARG:plan': 1, 'PHE:plan': 1, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 62 Chain: "E" Number of atoms: 2232 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2232 Classifications: {'peptide': 287} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PTRANS': 9, 'TRANS': 277} Unresolved non-hydrogen bonds: 75 Unresolved non-hydrogen angles: 95 Unresolved non-hydrogen dihedrals: 57 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 7, 'ARG:plan': 1, 'PHE:plan': 1, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 58 Chain: "F" Number of atoms: 2229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2229 Classifications: {'peptide': 286} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 9, 'TRANS': 276} Unresolved non-hydrogen bonds: 66 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 49 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 7, 'ARG:plan': 1, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 52 Chain: "A" Number of atoms: 2213 Number of conformers: 1 Conformer: "" Number of residues, atoms: 284, 2213 Classifications: {'peptide': 284} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 9, 'TRANS': 274} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 81 Unresolved non-hydrogen dihedrals: 47 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 8, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 51 Chain: "H" Number of atoms: 1184 Number of conformers: 1 Conformer: "" Number of residues, atoms: 148, 1184 Classifications: {'peptide': 148} Link IDs: {'PTRANS': 4, 'TRANS': 143} Chain: "P" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 805 Classifications: {'DNA': 40} Link IDs: {'rna3p': 39} Chain: "T" Number of atoms: 738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 738 Classifications: {'DNA': 36} Link IDs: {'rna3p': 35} Residues with excluded nonbonded symmetry interactions: 3 residue: pdb=" N GLY H 156 " occ=0.60 ... (2 atoms not shown) pdb=" O GLY H 156 " occ=0.60 residue: pdb=" N SER H 157 " occ=0.60 ... (4 atoms not shown) pdb=" OG SER H 157 " occ=0.60 residue: pdb=" N ARG H 158 " occ=0.60 ... (9 atoms not shown) pdb=" NH2 ARG H 158 " occ=0.60 Time building chain proxies: 8.75, per 1000 atoms: 0.51 Number of scatterers: 17296 At special positions: 0 Unit cell: (135.625, 157.325, 116.095, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 78 16.00 P 76 15.00 O 3261 8.00 N 3005 7.00 C 10876 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: 6.84 Conformation dependent library (CDL) restraints added in 2.8 seconds 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3856 Finding SS restraints... Secondary structure from input PDB file: 96 helices and 13 sheets defined 53.3% alpha, 8.2% beta 15 base pairs and 37 stacking pairs defined. Time for finding SS restraints: 5.49 Creating SS restraints... Processing helix chain 'G' and resid 160 through 172 Processing helix chain 'G' and resid 200 through 212 Processing helix chain 'G' and resid 242 through 254 Processing helix chain 'G' and resid 271 through 281 removed outlier: 4.818A pdb=" N TRP G 277 " --> pdb=" O ALA G 273 " (cutoff:3.500A) Processing helix chain 'G' and resid 295 through 300 Processing helix chain 'B' and resid 312 through 324 Processing helix chain 'B' and resid 327 through 337 Processing helix chain 'B' and resid 342 through 351 removed outlier: 3.518A pdb=" N THR B 351 " --> pdb=" O ALA B 347 " (cutoff:3.500A) Processing helix chain 'B' and resid 353 through 376 removed outlier: 4.211A pdb=" N LEU B 376 " --> pdb=" O GLU B 372 " (cutoff:3.500A) Processing helix chain 'B' and resid 377 through 388 Processing helix chain 'B' and resid 395 through 405 Processing helix chain 'B' and resid 408 through 421 removed outlier: 4.056A pdb=" N PHE B 412 " --> pdb=" O GLU B 408 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LEU B 418 " --> pdb=" O ASN B 414 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N LYS B 421 " --> pdb=" O LYS B 417 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 451 removed outlier: 3.797A pdb=" N LEU B 442 " --> pdb=" O GLY B 438 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 464 removed outlier: 4.046A pdb=" N HIS B 463 " --> pdb=" O HIS B 460 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N PHE B 464 " --> pdb=" O LYS B 461 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 460 through 464' Processing helix chain 'B' and resid 466 through 471 Processing helix chain 'B' and resid 481 through 491 Processing helix chain 'B' and resid 492 through 498 removed outlier: 3.676A pdb=" N LEU B 496 " --> pdb=" O LEU B 492 " (cutoff:3.500A) Processing helix chain 'B' and resid 529 through 531 No H-bonds generated for 'chain 'B' and resid 529 through 531' Processing helix chain 'B' and resid 532 through 537 removed outlier: 4.622A pdb=" N SER B 537 " --> pdb=" O LEU B 533 " (cutoff:3.500A) Processing helix chain 'B' and resid 560 through 571 Processing helix chain 'B' and resid 571 through 576 Processing helix chain 'B' and resid 591 through 595 removed outlier: 4.158A pdb=" N PHE B 594 " --> pdb=" O MET B 591 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THR B 595 " --> pdb=" O ARG B 592 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 591 through 595' Processing helix chain 'C' and resid 312 through 324 Processing helix chain 'C' and resid 327 through 339 Processing helix chain 'C' and resid 342 through 350 removed outlier: 3.776A pdb=" N ALA C 350 " --> pdb=" O ARG C 346 " (cutoff:3.500A) Processing helix chain 'C' and resid 353 through 374 Processing helix chain 'C' and resid 377 through 389 Processing helix chain 'C' and resid 395 through 405 Processing helix chain 'C' and resid 408 through 420 removed outlier: 3.927A pdb=" N PHE C 412 " --> pdb=" O GLU C 408 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N LEU C 418 " --> pdb=" O ASN C 414 " (cutoff:3.500A) Processing helix chain 'C' and resid 439 through 450 Processing helix chain 'C' and resid 456 through 471 removed outlier: 3.774A pdb=" N ASN C 459 " --> pdb=" O SER C 456 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N LYS C 461 " --> pdb=" O ALA C 458 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N HIS C 463 " --> pdb=" O HIS C 460 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N PHE C 464 " --> pdb=" O LYS C 461 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU C 466 " --> pdb=" O HIS C 463 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N SER C 468 " --> pdb=" O TRP C 465 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA C 470 " --> pdb=" O ALA C 467 " (cutoff:3.500A) Processing helix chain 'C' and resid 481 through 491 Processing helix chain 'C' and resid 492 through 498 Processing helix chain 'C' and resid 529 through 533 Processing helix chain 'C' and resid 560 through 571 removed outlier: 3.990A pdb=" N TRP C 564 " --> pdb=" O THR C 560 " (cutoff:3.500A) Processing helix chain 'D' and resid 312 through 324 removed outlier: 3.639A pdb=" N MET D 316 " --> pdb=" O ASP D 312 " (cutoff:3.500A) Processing helix chain 'D' and resid 327 through 338 Processing helix chain 'D' and resid 342 through 350 removed outlier: 4.080A pdb=" N ALA D 350 " --> pdb=" O ARG D 346 " (cutoff:3.500A) Processing helix chain 'D' and resid 353 through 376 Processing helix chain 'D' and resid 377 through 387 Processing helix chain 'D' and resid 395 through 405 removed outlier: 3.570A pdb=" N LEU D 399 " --> pdb=" O TRP D 395 " (cutoff:3.500A) Processing helix chain 'D' and resid 408 through 422 removed outlier: 3.981A pdb=" N PHE D 412 " --> pdb=" O GLU D 408 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N LEU D 418 " --> pdb=" O ASN D 414 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LYS D 421 " --> pdb=" O LYS D 417 " (cutoff:3.500A) Processing helix chain 'D' and resid 439 through 450 Processing helix chain 'D' and resid 456 through 460 removed outlier: 4.053A pdb=" N ASN D 459 " --> pdb=" O SER D 456 " (cutoff:3.500A) Processing helix chain 'D' and resid 462 through 471 removed outlier: 4.120A pdb=" N LEU D 466 " --> pdb=" O HIS D 463 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N SER D 468 " --> pdb=" O TRP D 465 " (cutoff:3.500A) Processing helix chain 'D' and resid 481 through 491 Processing helix chain 'D' and resid 492 through 498 Processing helix chain 'D' and resid 529 through 533 removed outlier: 3.551A pdb=" N LEU D 533 " --> pdb=" O ASP D 530 " (cutoff:3.500A) Processing helix chain 'D' and resid 560 through 571 Processing helix chain 'E' and resid 312 through 324 removed outlier: 3.592A pdb=" N MET E 316 " --> pdb=" O ASP E 312 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 339 Processing helix chain 'E' and resid 342 through 349 Processing helix chain 'E' and resid 353 through 374 Processing helix chain 'E' and resid 377 through 389 Processing helix chain 'E' and resid 395 through 406 removed outlier: 4.815A pdb=" N PHE E 401 " --> pdb=" O SER E 397 " (cutoff:3.500A) Processing helix chain 'E' and resid 408 through 422 removed outlier: 3.991A pdb=" N PHE E 412 " --> pdb=" O GLU E 408 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N LEU E 418 " --> pdb=" O ASN E 414 " (cutoff:3.500A) Processing helix chain 'E' and resid 438 through 450 Processing helix chain 'E' and resid 456 through 471 removed outlier: 3.675A pdb=" N ASN E 459 " --> pdb=" O SER E 456 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N LYS E 461 " --> pdb=" O ALA E 458 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N HIS E 463 " --> pdb=" O HIS E 460 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N PHE E 464 " --> pdb=" O LYS E 461 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N LEU E 466 " --> pdb=" O HIS E 463 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N SER E 468 " --> pdb=" O TRP E 465 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASP E 471 " --> pdb=" O SER E 468 " (cutoff:3.500A) Processing helix chain 'E' and resid 481 through 491 Processing helix chain 'E' and resid 492 through 498 removed outlier: 3.684A pdb=" N LEU E 496 " --> pdb=" O LEU E 492 " (cutoff:3.500A) Processing helix chain 'E' and resid 532 through 536 removed outlier: 3.582A pdb=" N HIS E 536 " --> pdb=" O LEU E 533 " (cutoff:3.500A) Processing helix chain 'E' and resid 560 through 571 removed outlier: 4.049A pdb=" N TRP E 564 " --> pdb=" O THR E 560 " (cutoff:3.500A) Processing helix chain 'F' and resid 312 through 324 removed outlier: 3.522A pdb=" N MET F 316 " --> pdb=" O ASP F 312 " (cutoff:3.500A) Processing helix chain 'F' and resid 327 through 339 Processing helix chain 'F' and resid 342 through 351 Processing helix chain 'F' and resid 353 through 375 Processing helix chain 'F' and resid 377 through 389 removed outlier: 3.715A pdb=" N LEU F 388 " --> pdb=" O ALA F 384 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA F 389 " --> pdb=" O ARG F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 395 through 405 Processing helix chain 'F' and resid 408 through 422 removed outlier: 3.804A pdb=" N PHE F 412 " --> pdb=" O GLU F 408 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N LEU F 418 " --> pdb=" O ASN F 414 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYS F 421 " --> pdb=" O LYS F 417 " (cutoff:3.500A) Processing helix chain 'F' and resid 438 through 450 Processing helix chain 'F' and resid 456 through 462 removed outlier: 3.601A pdb=" N ASN F 459 " --> pdb=" O SER F 456 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LYS F 461 " --> pdb=" O ALA F 458 " (cutoff:3.500A) Processing helix chain 'F' and resid 466 through 470 Processing helix chain 'F' and resid 481 through 492 Processing helix chain 'F' and resid 494 through 498 Processing helix chain 'F' and resid 532 through 538 removed outlier: 3.556A pdb=" N HIS F 536 " --> pdb=" O LEU F 533 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N SER F 537 " --> pdb=" O TYR F 534 " (cutoff:3.500A) Processing helix chain 'F' and resid 560 through 571 removed outlier: 3.595A pdb=" N TRP F 564 " --> pdb=" O THR F 560 " (cutoff:3.500A) Processing helix chain 'A' and resid 312 through 323 Processing helix chain 'A' and resid 327 through 339 Processing helix chain 'A' and resid 342 through 351 removed outlier: 3.645A pdb=" N ALA A 350 " --> pdb=" O ARG A 346 " (cutoff:3.500A) Processing helix chain 'A' and resid 353 through 376 Processing helix chain 'A' and resid 377 through 386 Processing helix chain 'A' and resid 395 through 405 Processing helix chain 'A' and resid 408 through 422 removed outlier: 3.671A pdb=" N PHE A 412 " --> pdb=" O GLU A 408 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N LEU A 418 " --> pdb=" O ASN A 414 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N LYS A 421 " --> pdb=" O LYS A 417 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLY A 422 " --> pdb=" O LEU A 418 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 450 Processing helix chain 'A' and resid 456 through 460 removed outlier: 3.757A pdb=" N ASN A 459 " --> pdb=" O SER A 456 " (cutoff:3.500A) Processing helix chain 'A' and resid 466 through 470 removed outlier: 3.749A pdb=" N ALA A 470 " --> pdb=" O ALA A 467 " (cutoff:3.500A) Processing helix chain 'A' and resid 481 through 491 Processing helix chain 'A' and resid 493 through 497 removed outlier: 3.506A pdb=" N LEU A 496 " --> pdb=" O ARG A 493 " (cutoff:3.500A) Processing helix chain 'A' and resid 560 through 576 removed outlier: 6.019A pdb=" N GLY A 573 " --> pdb=" O VAL A 569 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N ARG A 574 " --> pdb=" O ARG A 570 " (cutoff:3.500A) Processing helix chain 'H' and resid 160 through 172 Processing helix chain 'H' and resid 174 through 178 Processing helix chain 'H' and resid 200 through 213 removed outlier: 3.744A pdb=" N GLU H 209 " --> pdb=" O GLU H 205 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LYS H 213 " --> pdb=" O GLU H 209 " (cutoff:3.500A) Processing helix chain 'H' and resid 242 through 255 Processing helix chain 'H' and resid 257 through 259 No H-bonds generated for 'chain 'H' and resid 257 through 259' Processing helix chain 'H' and resid 270 through 281 removed outlier: 3.858A pdb=" N TRP H 277 " --> pdb=" O ALA H 273 " (cutoff:3.500A) Processing helix chain 'H' and resid 293 through 298 Processing sheet with id=AA1, first strand: chain 'G' and resid 189 through 197 removed outlier: 6.180A pdb=" N GLN G 190 " --> pdb=" O PHE G 237 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N PHE G 217 " --> pdb=" O CYS G 236 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N ASN G 238 " --> pdb=" O CYS G 215 " (cutoff:3.500A) removed outlier: 7.682A pdb=" N CYS G 215 " --> pdb=" O ASN G 238 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 518 through 522 removed outlier: 3.947A pdb=" N LEU B 429 " --> pdb=" O LEU B 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N SER B 522 " --> pdb=" O PHE B 431 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N CYS B 428 " --> pdb=" O GLN B 540 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N PHE B 542 " --> pdb=" O CYS B 428 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N ALA B 430 " --> pdb=" O PHE B 542 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 501 through 504 Processing sheet with id=AA4, first strand: chain 'C' and resid 453 through 455 removed outlier: 4.619A pdb=" N ASP C 478 " --> pdb=" O LEU C 455 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N ALA C 475 " --> pdb=" O LEU C 519 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N THR C 521 " --> pdb=" O ALA C 475 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N VAL C 477 " --> pdb=" O THR C 521 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N SER C 522 " --> pdb=" O PHE C 431 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ALA C 430 " --> pdb=" O PHE C 542 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 501 through 503 removed outlier: 3.578A pdb=" N VAL C 501 " --> pdb=" O ILE C 513 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE C 513 " --> pdb=" O VAL C 501 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 454 through 455 removed outlier: 4.347A pdb=" N ASP D 478 " --> pdb=" O LEU D 455 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N THR D 521 " --> pdb=" O VAL D 477 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU D 429 " --> pdb=" O LEU D 518 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N CYS D 428 " --> pdb=" O GLN D 540 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N PHE D 542 " --> pdb=" O CYS D 428 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N ALA D 430 " --> pdb=" O PHE D 542 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 501 through 503 Processing sheet with id=AA8, first strand: chain 'E' and resid 475 through 478 removed outlier: 6.075A pdb=" N LEU E 429 " --> pdb=" O VAL E 520 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 501 through 503 removed outlier: 3.791A pdb=" N ILE E 503 " --> pdb=" O VAL E 511 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'F' and resid 453 through 454 removed outlier: 7.127A pdb=" N SER F 453 " --> pdb=" O LEU F 476 " (cutoff:3.500A) removed outlier: 8.383A pdb=" N ASP F 478 " --> pdb=" O SER F 453 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU F 519 " --> pdb=" O LEU F 476 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N ASP F 478 " --> pdb=" O LEU F 519 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N THR F 521 " --> pdb=" O ASP F 478 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N LEU F 429 " --> pdb=" O VAL F 520 " (cutoff:3.500A) removed outlier: 7.569A pdb=" N SER F 522 " --> pdb=" O LEU F 429 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N PHE F 431 " --> pdb=" O SER F 522 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'F' and resid 501 through 503 Processing sheet with id=AB3, first strand: chain 'A' and resid 477 through 480 removed outlier: 6.332A pdb=" N ASP A 478 " --> pdb=" O LEU A 519 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N THR A 521 " --> pdb=" O ASP A 478 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N LEU A 429 " --> pdb=" O VAL A 520 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N SER A 522 " --> pdb=" O LEU A 429 " (cutoff:3.500A) removed outlier: 5.760A pdb=" N PHE A 431 " --> pdb=" O SER A 522 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N CYS A 428 " --> pdb=" O GLN A 540 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N PHE A 542 " --> pdb=" O CYS A 428 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N ALA A 430 " --> pdb=" O PHE A 542 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 261 through 264 removed outlier: 5.558A pdb=" N GLN H 190 " --> pdb=" O PHE H 237 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N CYS H 230 " --> pdb=" O LYS H 222 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N LYS H 222 " --> pdb=" O CYS H 230 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N VAL H 232 " --> pdb=" O MET H 220 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N MET H 220 " --> pdb=" O VAL H 232 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N LEU H 234 " --> pdb=" O LEU H 218 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N LEU H 218 " --> pdb=" O LEU H 234 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N CYS H 236 " --> pdb=" O SER H 216 " (cutoff:3.500A) 710 hydrogen bonds defined for protein. 1983 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 34 hydrogen bonds 60 hydrogen bond angles 0 basepair planarities 15 basepair parallelities 37 stacking parallelities Total time for adding SS restraints: 4.67 Time building geometry restraints manager: 7.39 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 5288 1.34 - 1.48: 5126 1.48 - 1.61: 7330 1.61 - 1.74: 26 1.74 - 1.87: 110 Bond restraints: 17880 Sorted by residual: bond pdb=" C1' DG T 68 " pdb=" N9 DG T 68 " ideal model delta sigma weight residual 1.460 1.373 0.087 2.00e-02 2.50e+03 1.88e+01 bond pdb=" C1' DG T 63 " pdb=" N9 DG T 63 " ideal model delta sigma weight residual 1.460 1.377 0.083 2.00e-02 2.50e+03 1.71e+01 bond pdb=" C1' DG T 49 " pdb=" N9 DG T 49 " ideal model delta sigma weight residual 1.460 1.383 0.077 2.00e-02 2.50e+03 1.48e+01 bond pdb=" C1' DG T 70 " pdb=" N9 DG T 70 " ideal model delta sigma weight residual 1.460 1.386 0.074 2.00e-02 2.50e+03 1.39e+01 bond pdb=" C1' DG T 58 " pdb=" N9 DG T 58 " ideal model delta sigma weight residual 1.460 1.386 0.074 2.00e-02 2.50e+03 1.36e+01 ... (remaining 17875 not shown) Histogram of bond angle deviations from ideal: 96.60 - 104.10: 394 104.10 - 111.60: 8300 111.60 - 119.10: 6096 119.10 - 126.60: 9309 126.60 - 134.10: 468 Bond angle restraints: 24567 Sorted by residual: angle pdb=" CA ARG G 297 " pdb=" CB ARG G 297 " pdb=" CG ARG G 297 " ideal model delta sigma weight residual 114.10 131.61 -17.51 2.00e+00 2.50e-01 7.66e+01 angle pdb=" N LYS B 506 " pdb=" CA LYS B 506 " pdb=" C LYS B 506 " ideal model delta sigma weight residual 113.19 123.13 -9.94 1.19e+00 7.06e-01 6.98e+01 angle pdb=" C LEU G 302 " pdb=" N ASN G 303 " pdb=" CA ASN G 303 " ideal model delta sigma weight residual 122.87 109.86 13.01 1.61e+00 3.86e-01 6.53e+01 angle pdb=" N LEU H 181 " pdb=" CA LEU H 181 " pdb=" C LEU H 181 " ideal model delta sigma weight residual 109.24 121.79 -12.55 1.63e+00 3.76e-01 5.93e+01 angle pdb=" N LEU H 234 " pdb=" CA LEU H 234 " pdb=" C LEU H 234 " ideal model delta sigma weight residual 108.52 98.56 9.96 1.63e+00 3.76e-01 3.74e+01 ... (remaining 24562 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 28.35: 9394 28.35 - 56.69: 768 56.69 - 85.04: 125 85.04 - 113.38: 9 113.38 - 141.73: 1 Dihedral angle restraints: 10297 sinusoidal: 4355 harmonic: 5942 Sorted by residual: dihedral pdb=" CA ARG G 180 " pdb=" C ARG G 180 " pdb=" N LEU G 181 " pdb=" CA LEU G 181 " ideal model delta harmonic sigma weight residual 180.00 -143.51 -36.49 0 5.00e+00 4.00e-02 5.33e+01 dihedral pdb=" CA LYS G 213 " pdb=" C LYS G 213 " pdb=" N GLN G 214 " pdb=" CA GLN G 214 " ideal model delta harmonic sigma weight residual -180.00 -146.84 -33.16 0 5.00e+00 4.00e-02 4.40e+01 dihedral pdb=" CA ARG G 223 " pdb=" C ARG G 223 " pdb=" N SER G 224 " pdb=" CA SER G 224 " ideal model delta harmonic sigma weight residual 0.00 26.01 -26.01 0 5.00e+00 4.00e-02 2.71e+01 ... (remaining 10294 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.078: 2426 0.078 - 0.156: 235 0.156 - 0.234: 30 0.234 - 0.312: 8 0.312 - 0.390: 8 Chirality restraints: 2707 Sorted by residual: chirality pdb=" CA LYS B 506 " pdb=" N LYS B 506 " pdb=" C LYS B 506 " pdb=" CB LYS B 506 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.81e+00 chirality pdb=" CA PHE H 182 " pdb=" N PHE H 182 " pdb=" C PHE H 182 " pdb=" CB PHE H 182 " both_signs ideal model delta sigma weight residual False 2.51 2.88 -0.37 2.00e-01 2.50e+01 3.47e+00 chirality pdb=" CB ILE D 559 " pdb=" CA ILE D 559 " pdb=" CG1 ILE D 559 " pdb=" CG2 ILE D 559 " both_signs ideal model delta sigma weight residual False 2.64 2.29 0.35 2.00e-01 2.50e+01 3.11e+00 ... (remaining 2704 not shown) Planarity restraints: 2855 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLU A 334 " -0.026 2.00e-02 2.50e+03 5.26e-02 2.77e+01 pdb=" CD GLU A 334 " 0.091 2.00e-02 2.50e+03 pdb=" OE1 GLU A 334 " -0.033 2.00e-02 2.50e+03 pdb=" OE2 GLU A 334 " -0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE H 197 " -0.056 2.00e-02 2.50e+03 3.42e-02 2.05e+01 pdb=" CG PHE H 197 " 0.043 2.00e-02 2.50e+03 pdb=" CD1 PHE H 197 " 0.031 2.00e-02 2.50e+03 pdb=" CD2 PHE H 197 " 0.032 2.00e-02 2.50e+03 pdb=" CE1 PHE H 197 " -0.008 2.00e-02 2.50e+03 pdb=" CE2 PHE H 197 " -0.009 2.00e-02 2.50e+03 pdb=" CZ PHE H 197 " -0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP H 192 " -0.060 2.00e-02 2.50e+03 2.78e-02 1.93e+01 pdb=" CG TRP H 192 " 0.032 2.00e-02 2.50e+03 pdb=" CD1 TRP H 192 " 0.017 2.00e-02 2.50e+03 pdb=" CD2 TRP H 192 " 0.027 2.00e-02 2.50e+03 pdb=" NE1 TRP H 192 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TRP H 192 " 0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP H 192 " 0.030 2.00e-02 2.50e+03 pdb=" CZ2 TRP H 192 " -0.025 2.00e-02 2.50e+03 pdb=" CZ3 TRP H 192 " 0.004 2.00e-02 2.50e+03 pdb=" CH2 TRP H 192 " -0.022 2.00e-02 2.50e+03 ... (remaining 2852 not shown) Histogram of nonbonded interaction distances: 1.35 - 2.06: 15 2.06 - 2.77: 3350 2.77 - 3.48: 23641 3.48 - 4.19: 38511 4.19 - 4.90: 67504 Nonbonded interactions: 133021 Sorted by model distance: nonbonded pdb=" O MET E 591 " pdb=" O6 DG T 49 " model vdw 1.349 3.040 nonbonded pdb=" N1 DA P 9 " pdb=" O6 DG T 70 " model vdw 1.357 2.496 nonbonded pdb=" OG1 THR G 187 " pdb=" C7 DT T 69 " model vdw 1.575 3.460 nonbonded pdb=" O LEU H 172 " pdb=" C5' DC T 46 " model vdw 1.679 3.440 nonbonded pdb=" O6 DG P 24 " pdb=" O6 DG T 55 " model vdw 1.783 3.040 ... (remaining 133016 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = (chain 'B' and resid 308 through 591) selection = (chain 'C' and resid 308 through 591) selection = (chain 'D' and resid 308 through 591) selection = (chain 'E' and ((resid 308 through 309 and (name N or name CA or name C or name \ O or name CB )) or resid 310 through 591)) selection = (chain 'F' and ((resid 308 through 309 and (name N or name CA or name C or name \ O or name CB )) or resid 310 through 591)) } ncs_group { reference = (chain 'G' and resid 156 through 303) selection = (chain 'H' and (resid 156 through 302 or (resid 303 and (name N or name CA or na \ me C or name O or name CB )))) } 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=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.370 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 6.340 Check model and map are aligned: 0.260 Set scattering table: 0.170 Process input model: 47.740 Find NCS groups from input model: 1.240 Set up NCS constraints: 0.080 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 59.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7110 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 : 0.006 0.087 17880 Z= 0.375 Angle : 0.839 17.506 24567 Z= 0.492 Chirality : 0.054 0.390 2707 Planarity : 0.004 0.088 2855 Dihedral : 19.826 141.730 6441 Min Nonbonded Distance : 1.349 Molprobity Statistics. All-atom Clashscore : 19.29 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.48 % Favored : 91.37 % Rotamer: Outliers : 2.92 % Allowed : 1.33 % Favored : 95.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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: -1.98 (0.18), residues: 2004 helix: -0.55 (0.16), residues: 972 sheet: -1.67 (0.36), residues: 206 loop : -2.06 (0.20), residues: 826 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.003 TRP H 192 HIS 0.004 0.001 HIS G 289 PHE 0.056 0.003 PHE H 197 TYR 0.039 0.002 TYR H 233 ARG 0.018 0.001 ARG G 180 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 266 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 220 time to evaluate : 1.921 Fit side-chains revert: symmetry clash REVERT: G 168 LYS cc_start: 0.5420 (OUTLIER) cc_final: 0.4964 (mptt) REVERT: B 506 LYS cc_start: 0.8616 (OUTLIER) cc_final: 0.8329 (ttmt) REVERT: B 513 ILE cc_start: 0.8039 (tp) cc_final: 0.7508 (mm) REVERT: C 334 GLU cc_start: 0.7797 (tm-30) cc_final: 0.7421 (tm-30) REVERT: E 335 TYR cc_start: 0.7948 (t80) cc_final: 0.7628 (t80) REVERT: F 378 MET cc_start: 0.8592 (tpt) cc_final: 0.8217 (tpt) REVERT: F 441 MET cc_start: 0.7277 (tmm) cc_final: 0.7015 (tmm) REVERT: F 507 HIS cc_start: 0.3935 (OUTLIER) cc_final: 0.3507 (t70) REVERT: H 253 MET cc_start: 0.0817 (ttm) cc_final: 0.0015 (ttm) outliers start: 46 outliers final: 6 residues processed: 256 average time/residue: 0.3206 time to fit residues: 119.1750 Evaluate side-chains 172 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 163 time to evaluate : 1.831 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 168 LYS Chi-restraints excluded: chain G residue 215 CYS Chi-restraints excluded: chain G residue 297 ARG Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain B residue 506 LYS Chi-restraints excluded: chain B residue 507 HIS Chi-restraints excluded: chain F residue 507 HIS Chi-restraints excluded: chain A residue 508 LYS Chi-restraints excluded: chain A residue 511 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 172 optimal weight: 1.9990 chunk 154 optimal weight: 10.0000 chunk 85 optimal weight: 0.7980 chunk 52 optimal weight: 0.8980 chunk 104 optimal weight: 0.6980 chunk 82 optimal weight: 2.9990 chunk 159 optimal weight: 1.9990 chunk 61 optimal weight: 0.6980 chunk 97 optimal weight: 0.5980 chunk 119 optimal weight: 7.9990 chunk 185 optimal weight: 1.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 221 GLN G 264 GLN ** B 536 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 374 GLN ** C 405 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 444 ASN E 323 HIS E 367 HIS ** E 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 344 ASN A 344 ASN A 406 ASN A 444 ASN H 176 HIS ** H 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 225 HIS H 248 ASN H 264 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7090 moved from start: 0.1536 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 17880 Z= 0.207 Angle : 0.614 9.193 24567 Z= 0.335 Chirality : 0.041 0.192 2707 Planarity : 0.004 0.063 2855 Dihedral : 19.693 142.054 3001 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 10.71 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.54 % Favored : 93.41 % Rotamer: Outliers : 1.84 % Allowed : 9.78 % Favored : 88.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -1.25 (0.19), residues: 2004 helix: 0.01 (0.16), residues: 981 sheet: -1.45 (0.36), residues: 199 loop : -1.61 (0.22), residues: 824 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 319 HIS 0.009 0.001 HIS D 460 PHE 0.017 0.002 PHE G 204 TYR 0.020 0.001 TYR E 325 ARG 0.006 0.001 ARG E 505 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 181 time to evaluate : 1.987 Fit side-chains REVERT: G 221 GLN cc_start: 0.7559 (OUTLIER) cc_final: 0.7347 (pt0) REVERT: B 316 MET cc_start: 0.8637 (ttt) cc_final: 0.8330 (ttt) REVERT: B 374 GLN cc_start: 0.7885 (OUTLIER) cc_final: 0.7641 (tt0) REVERT: B 513 ILE cc_start: 0.7815 (tp) cc_final: 0.7380 (mm) REVERT: E 316 MET cc_start: 0.8697 (ttm) cc_final: 0.8342 (ttm) REVERT: F 378 MET cc_start: 0.8571 (tpt) cc_final: 0.8219 (tpt) REVERT: F 441 MET cc_start: 0.7445 (tmm) cc_final: 0.7174 (tmm) REVERT: H 253 MET cc_start: 0.0866 (ttm) cc_final: 0.0221 (ttm) outliers start: 29 outliers final: 19 residues processed: 203 average time/residue: 0.3284 time to fit residues: 99.9447 Evaluate side-chains 179 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 158 time to evaluate : 1.942 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 164 LEU Chi-restraints excluded: chain G residue 221 GLN Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain B residue 374 GLN Chi-restraints excluded: chain B residue 506 LYS Chi-restraints excluded: chain B residue 507 HIS Chi-restraints excluded: chain B residue 546 GLN Chi-restraints excluded: chain B residue 558 ASN Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 523 ASN Chi-restraints excluded: chain E residue 328 GLU Chi-restraints excluded: chain E residue 386 CYS Chi-restraints excluded: chain E residue 481 THR Chi-restraints excluded: chain E residue 507 HIS Chi-restraints excluded: chain E residue 511 VAL Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain F residue 466 LEU Chi-restraints excluded: chain F residue 471 ASP Chi-restraints excluded: chain F residue 507 HIS Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain H residue 225 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 102 optimal weight: 0.0070 chunk 57 optimal weight: 0.9980 chunk 154 optimal weight: 9.9990 chunk 126 optimal weight: 9.9990 chunk 51 optimal weight: 2.9990 chunk 185 optimal weight: 2.9990 chunk 200 optimal weight: 2.9990 chunk 165 optimal weight: 0.6980 chunk 184 optimal weight: 0.9990 chunk 63 optimal weight: 2.9990 chunk 148 optimal weight: 3.9990 overall best weight: 1.1402 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 219 GLN C 374 GLN ** C 405 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 482 HIS D 436 ASN ** E 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 225 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7126 moved from start: 0.1886 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 17880 Z= 0.235 Angle : 0.575 8.459 24567 Z= 0.315 Chirality : 0.040 0.202 2707 Planarity : 0.004 0.057 2855 Dihedral : 19.518 141.025 2987 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 10.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.58 % Favored : 92.42 % Rotamer: Outliers : 2.22 % Allowed : 12.26 % Favored : 85.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % 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: -1.03 (0.19), residues: 2004 helix: 0.15 (0.16), residues: 976 sheet: -1.27 (0.37), residues: 197 loop : -1.47 (0.22), residues: 831 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP G 295 HIS 0.010 0.001 HIS A 460 PHE 0.022 0.002 PHE H 182 TYR 0.018 0.001 TYR D 404 ARG 0.004 0.001 ARG C 366 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 169 time to evaluate : 1.876 Fit side-chains REVERT: G 300 THR cc_start: -0.0056 (OUTLIER) cc_final: -0.0691 (m) REVERT: B 316 MET cc_start: 0.8629 (ttt) cc_final: 0.8270 (ttt) REVERT: B 374 GLN cc_start: 0.7880 (OUTLIER) cc_final: 0.7670 (tt0) REVERT: B 513 ILE cc_start: 0.7780 (tp) cc_final: 0.7310 (mm) REVERT: D 322 ASP cc_start: 0.8482 (OUTLIER) cc_final: 0.7969 (t0) REVERT: E 316 MET cc_start: 0.8719 (ttm) cc_final: 0.8303 (ttm) REVERT: F 378 MET cc_start: 0.8643 (tpt) cc_final: 0.8226 (tpt) REVERT: F 441 MET cc_start: 0.7475 (tmm) cc_final: 0.7197 (tmm) REVERT: H 253 MET cc_start: 0.0823 (ttm) cc_final: 0.0065 (ttm) outliers start: 35 outliers final: 22 residues processed: 194 average time/residue: 0.2851 time to fit residues: 84.8122 Evaluate side-chains 180 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 155 time to evaluate : 1.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 164 LEU Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain B residue 374 GLN Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 506 LYS Chi-restraints excluded: chain B residue 546 GLN Chi-restraints excluded: chain B residue 558 ASN Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 560 THR Chi-restraints excluded: chain D residue 322 ASP Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 523 ASN Chi-restraints excluded: chain E residue 328 GLU Chi-restraints excluded: chain E residue 386 CYS Chi-restraints excluded: chain E residue 481 THR Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain F residue 466 LEU Chi-restraints excluded: chain F residue 471 ASP Chi-restraints excluded: chain F residue 472 THR Chi-restraints excluded: chain F residue 507 HIS Chi-restraints excluded: chain F residue 569 VAL Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain H residue 225 HIS Chi-restraints excluded: chain H residue 262 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 183 optimal weight: 10.0000 chunk 139 optimal weight: 0.8980 chunk 96 optimal weight: 1.9990 chunk 20 optimal weight: 0.7980 chunk 88 optimal weight: 0.0570 chunk 124 optimal weight: 0.0980 chunk 186 optimal weight: 6.9990 chunk 197 optimal weight: 6.9990 chunk 97 optimal weight: 0.7980 chunk 176 optimal weight: 4.9990 chunk 53 optimal weight: 0.7980 overall best weight: 0.5098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 405 GLN ** E 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 444 ASN H 225 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7062 moved from start: 0.2238 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 17880 Z= 0.157 Angle : 0.524 9.254 24567 Z= 0.286 Chirality : 0.038 0.157 2707 Planarity : 0.003 0.047 2855 Dihedral : 19.308 141.947 2985 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 9.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.84 % Favored : 94.16 % Rotamer: Outliers : 2.35 % Allowed : 13.47 % Favored : 84.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % 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: -0.75 (0.19), residues: 2004 helix: 0.40 (0.17), residues: 973 sheet: -1.11 (0.37), residues: 195 loop : -1.37 (0.22), residues: 836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 319 HIS 0.013 0.001 HIS H 225 PHE 0.025 0.001 PHE A 457 TYR 0.018 0.001 TYR E 325 ARG 0.004 0.000 ARG E 505 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 176 time to evaluate : 1.698 Fit side-chains revert: symmetry clash REVERT: G 300 THR cc_start: 0.0066 (OUTLIER) cc_final: -0.0728 (m) REVERT: B 316 MET cc_start: 0.8608 (ttt) cc_final: 0.8312 (ttt) REVERT: B 374 GLN cc_start: 0.7731 (OUTLIER) cc_final: 0.7527 (tt0) REVERT: B 513 ILE cc_start: 0.7696 (tp) cc_final: 0.7141 (mm) REVERT: D 322 ASP cc_start: 0.8279 (OUTLIER) cc_final: 0.7734 (t0) REVERT: E 316 MET cc_start: 0.8717 (ttm) cc_final: 0.8244 (ttm) REVERT: F 378 MET cc_start: 0.8587 (tpt) cc_final: 0.8237 (tpt) REVERT: F 441 MET cc_start: 0.7345 (tmm) cc_final: 0.7126 (tmm) REVERT: H 253 MET cc_start: 0.0848 (ttm) cc_final: 0.0145 (ttm) outliers start: 37 outliers final: 18 residues processed: 204 average time/residue: 0.2917 time to fit residues: 90.1136 Evaluate side-chains 187 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 166 time to evaluate : 1.799 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 164 LEU Chi-restraints excluded: chain G residue 235 ILE Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain B residue 374 GLN Chi-restraints excluded: chain B residue 506 LYS Chi-restraints excluded: chain B residue 546 GLN Chi-restraints excluded: chain B residue 558 ASN Chi-restraints excluded: chain C residue 560 THR Chi-restraints excluded: chain D residue 322 ASP Chi-restraints excluded: chain D residue 460 HIS Chi-restraints excluded: chain D residue 523 ASN Chi-restraints excluded: chain D residue 559 ILE Chi-restraints excluded: chain E residue 328 GLU Chi-restraints excluded: chain E residue 386 CYS Chi-restraints excluded: chain E residue 481 THR Chi-restraints excluded: chain F residue 471 ASP Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 560 THR Chi-restraints excluded: chain H residue 225 HIS Chi-restraints excluded: chain H residue 262 MET Chi-restraints excluded: chain H residue 299 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 164 optimal weight: 0.6980 chunk 111 optimal weight: 0.9980 chunk 2 optimal weight: 0.7980 chunk 146 optimal weight: 0.9980 chunk 81 optimal weight: 0.5980 chunk 168 optimal weight: 0.9980 chunk 136 optimal weight: 0.4980 chunk 0 optimal weight: 10.0000 chunk 100 optimal weight: 0.9990 chunk 176 optimal weight: 1.9990 chunk 49 optimal weight: 0.7980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 374 GLN B 436 ASN ** E 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 225 HIS H 299 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7069 moved from start: 0.2451 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 17880 Z= 0.173 Angle : 0.523 9.197 24567 Z= 0.284 Chirality : 0.038 0.148 2707 Planarity : 0.003 0.044 2855 Dihedral : 19.106 141.009 2983 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 9.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.14 % Favored : 93.86 % Rotamer: Outliers : 2.35 % Allowed : 14.87 % Favored : 82.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % 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: -0.60 (0.19), residues: 2004 helix: 0.55 (0.17), residues: 973 sheet: -0.99 (0.37), residues: 195 loop : -1.33 (0.22), residues: 836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 319 HIS 0.004 0.001 HIS B 460 PHE 0.026 0.001 PHE H 182 TYR 0.010 0.001 TYR D 404 ARG 0.007 0.000 ARG C 366 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 207 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 170 time to evaluate : 1.799 Fit side-chains revert: symmetry clash REVERT: G 300 THR cc_start: -0.0406 (OUTLIER) cc_final: -0.1055 (m) REVERT: B 316 MET cc_start: 0.8583 (ttt) cc_final: 0.8247 (ttt) REVERT: B 374 GLN cc_start: 0.7678 (OUTLIER) cc_final: 0.7262 (tt0) REVERT: B 506 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.8135 (ttmt) REVERT: B 513 ILE cc_start: 0.7642 (tp) cc_final: 0.7105 (mm) REVERT: C 364 MET cc_start: 0.8403 (tpp) cc_final: 0.8203 (mmm) REVERT: C 482 HIS cc_start: 0.8064 (OUTLIER) cc_final: 0.7485 (t-90) REVERT: E 316 MET cc_start: 0.8684 (ttm) cc_final: 0.8161 (ttm) REVERT: F 378 MET cc_start: 0.8561 (tpt) cc_final: 0.8213 (tpt) REVERT: F 441 MET cc_start: 0.7357 (tmm) cc_final: 0.7146 (tmm) REVERT: H 253 MET cc_start: 0.0738 (ttm) cc_final: 0.0014 (ttm) outliers start: 37 outliers final: 27 residues processed: 199 average time/residue: 0.2975 time to fit residues: 89.2565 Evaluate side-chains 189 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 158 time to evaluate : 1.811 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 182 PHE Chi-restraints excluded: chain G residue 235 ILE Chi-restraints excluded: chain G residue 287 LEU Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain B residue 374 GLN Chi-restraints excluded: chain B residue 506 LYS Chi-restraints excluded: chain B residue 546 GLN Chi-restraints excluded: chain B residue 558 ASN Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 482 HIS Chi-restraints excluded: chain C residue 560 THR Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 460 HIS Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 523 ASN Chi-restraints excluded: chain D residue 559 ILE Chi-restraints excluded: chain D residue 560 THR Chi-restraints excluded: chain E residue 328 GLU Chi-restraints excluded: chain E residue 386 CYS Chi-restraints excluded: chain E residue 481 THR Chi-restraints excluded: chain E residue 503 ILE Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain F residue 471 ASP Chi-restraints excluded: chain F residue 472 THR Chi-restraints excluded: chain F residue 507 HIS Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 560 THR Chi-restraints excluded: chain H residue 225 HIS Chi-restraints excluded: chain H residue 262 MET Chi-restraints excluded: chain H residue 299 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 66 optimal weight: 1.9990 chunk 177 optimal weight: 2.9990 chunk 38 optimal weight: 6.9990 chunk 115 optimal weight: 3.9990 chunk 48 optimal weight: 0.5980 chunk 197 optimal weight: 6.9990 chunk 163 optimal weight: 0.7980 chunk 91 optimal weight: 2.9990 chunk 16 optimal weight: 0.9990 chunk 65 optimal weight: 2.9990 chunk 103 optimal weight: 0.3980 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 189 ASN D 444 ASN E 323 HIS ** E 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 482 HIS F 507 HIS H 225 HIS H 299 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7101 moved from start: 0.2569 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 17880 Z= 0.201 Angle : 0.536 9.310 24567 Z= 0.290 Chirality : 0.038 0.199 2707 Planarity : 0.003 0.072 2855 Dihedral : 19.066 140.048 2983 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 9.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.29 % Favored : 93.71 % Rotamer: Outliers : 2.48 % Allowed : 15.95 % Favored : 81.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % 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: -0.59 (0.19), residues: 2004 helix: 0.57 (0.17), residues: 978 sheet: -1.02 (0.35), residues: 210 loop : -1.35 (0.22), residues: 816 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 319 HIS 0.004 0.001 HIS E 323 PHE 0.029 0.002 PHE H 182 TYR 0.012 0.001 TYR A 404 ARG 0.007 0.000 ARG C 366 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 205 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 166 time to evaluate : 1.746 Fit side-chains revert: symmetry clash REVERT: B 316 MET cc_start: 0.8617 (ttt) cc_final: 0.8267 (ttt) REVERT: B 374 GLN cc_start: 0.7639 (OUTLIER) cc_final: 0.7409 (tt0) REVERT: B 506 LYS cc_start: 0.8442 (OUTLIER) cc_final: 0.8197 (ttmt) REVERT: B 513 ILE cc_start: 0.7625 (tp) cc_final: 0.7090 (mm) REVERT: C 335 TYR cc_start: 0.8668 (OUTLIER) cc_final: 0.8433 (t80) REVERT: C 482 HIS cc_start: 0.8067 (OUTLIER) cc_final: 0.7406 (t-90) REVERT: E 316 MET cc_start: 0.8730 (ttm) cc_final: 0.8262 (ttm) REVERT: F 378 MET cc_start: 0.8563 (tpt) cc_final: 0.8206 (tpt) REVERT: F 441 MET cc_start: 0.7396 (tmm) cc_final: 0.7182 (tmm) REVERT: H 250 MET cc_start: -0.4545 (OUTLIER) cc_final: -0.4908 (mtt) REVERT: H 253 MET cc_start: 0.0718 (ttm) cc_final: -0.0862 (ptt) outliers start: 39 outliers final: 27 residues processed: 197 average time/residue: 0.2877 time to fit residues: 87.6036 Evaluate side-chains 190 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 158 time to evaluate : 1.806 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 182 PHE Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 235 ILE Chi-restraints excluded: chain G residue 287 LEU Chi-restraints excluded: chain B residue 374 GLN Chi-restraints excluded: chain B residue 506 LYS Chi-restraints excluded: chain B residue 546 GLN Chi-restraints excluded: chain B residue 558 ASN Chi-restraints excluded: chain C residue 335 TYR Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 482 HIS Chi-restraints excluded: chain C residue 560 THR Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 460 HIS Chi-restraints excluded: chain D residue 523 ASN Chi-restraints excluded: chain D residue 559 ILE Chi-restraints excluded: chain D residue 560 THR Chi-restraints excluded: chain E residue 328 GLU Chi-restraints excluded: chain E residue 386 CYS Chi-restraints excluded: chain E residue 478 ASP Chi-restraints excluded: chain E residue 481 THR Chi-restraints excluded: chain E residue 503 ILE Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain F residue 471 ASP Chi-restraints excluded: chain F residue 472 THR Chi-restraints excluded: chain F residue 507 HIS Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 560 THR Chi-restraints excluded: chain H residue 250 MET Chi-restraints excluded: chain H residue 262 MET Chi-restraints excluded: chain H residue 299 GLN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 190 optimal weight: 0.8980 chunk 22 optimal weight: 2.9990 chunk 112 optimal weight: 2.9990 chunk 144 optimal weight: 0.5980 chunk 111 optimal weight: 0.0030 chunk 166 optimal weight: 0.0470 chunk 110 optimal weight: 0.9990 chunk 196 optimal weight: 20.0000 chunk 123 optimal weight: 0.0030 chunk 119 optimal weight: 4.9990 chunk 90 optimal weight: 4.9990 overall best weight: 0.3098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 189 ASN B 374 GLN B 436 ASN ** E 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 507 HIS A 354 GLN A 444 ASN H 299 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7033 moved from start: 0.2783 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.073 17880 Z= 0.159 Angle : 0.514 9.218 24567 Z= 0.277 Chirality : 0.037 0.186 2707 Planarity : 0.003 0.061 2855 Dihedral : 18.976 141.103 2982 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 9.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.34 % Favored : 94.66 % Rotamer: Outliers : 2.35 % Allowed : 17.03 % Favored : 80.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % 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 (0.19), residues: 2004 helix: 0.72 (0.17), residues: 974 sheet: -0.92 (0.36), residues: 207 loop : -1.28 (0.22), residues: 823 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 319 HIS 0.021 0.001 HIS F 507 PHE 0.031 0.001 PHE H 182 TYR 0.011 0.001 TYR D 404 ARG 0.008 0.000 ARG C 366 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 207 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 170 time to evaluate : 1.903 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: G 300 THR cc_start: 0.0429 (OUTLIER) cc_final: -0.0019 (m) REVERT: B 316 MET cc_start: 0.8564 (ttt) cc_final: 0.8287 (ttt) REVERT: B 374 GLN cc_start: 0.7650 (OUTLIER) cc_final: 0.7282 (tt0) REVERT: B 506 LYS cc_start: 0.8315 (OUTLIER) cc_final: 0.8079 (ttmt) REVERT: B 513 ILE cc_start: 0.7617 (tp) cc_final: 0.7078 (mm) REVERT: C 335 TYR cc_start: 0.8661 (OUTLIER) cc_final: 0.8381 (t80) REVERT: C 482 HIS cc_start: 0.7890 (OUTLIER) cc_final: 0.7291 (t-90) REVERT: D 335 TYR cc_start: 0.8721 (t80) cc_final: 0.8314 (t80) REVERT: E 316 MET cc_start: 0.8726 (ttm) cc_final: 0.8263 (ttm) REVERT: F 378 MET cc_start: 0.8483 (tpt) cc_final: 0.8185 (tpt) REVERT: F 427 ASN cc_start: 0.8108 (t0) cc_final: 0.7679 (t0) REVERT: F 441 MET cc_start: 0.7352 (tmm) cc_final: 0.7136 (tmm) REVERT: H 250 MET cc_start: -0.4666 (OUTLIER) cc_final: -0.4992 (mtt) REVERT: H 253 MET cc_start: 0.0642 (ttm) cc_final: -0.0909 (ptt) outliers start: 37 outliers final: 26 residues processed: 198 average time/residue: 0.2960 time to fit residues: 88.9676 Evaluate side-chains 194 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 162 time to evaluate : 1.814 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 182 PHE Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 235 ILE Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 287 LEU Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain B residue 374 GLN Chi-restraints excluded: chain B residue 506 LYS Chi-restraints excluded: chain B residue 546 GLN Chi-restraints excluded: chain B residue 558 ASN Chi-restraints excluded: chain C residue 335 TYR Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 482 HIS Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 560 THR Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 460 HIS Chi-restraints excluded: chain D residue 523 ASN Chi-restraints excluded: chain D residue 559 ILE Chi-restraints excluded: chain D residue 560 THR Chi-restraints excluded: chain E residue 328 GLU Chi-restraints excluded: chain E residue 503 ILE Chi-restraints excluded: chain F residue 471 ASP Chi-restraints excluded: chain F residue 472 THR Chi-restraints excluded: chain F residue 507 HIS Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 354 GLN Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain H residue 250 MET Chi-restraints excluded: chain H residue 262 MET Chi-restraints excluded: chain H residue 299 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 121 optimal weight: 0.8980 chunk 78 optimal weight: 1.9990 chunk 117 optimal weight: 2.9990 chunk 59 optimal weight: 8.9990 chunk 38 optimal weight: 5.9990 chunk 125 optimal weight: 0.9990 chunk 133 optimal weight: 5.9990 chunk 97 optimal weight: 0.9990 chunk 18 optimal weight: 0.7980 chunk 154 optimal weight: 0.1980 chunk 178 optimal weight: 0.5980 overall best weight: 0.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 189 ASN B 374 GLN ** E 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 507 HIS H 299 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7059 moved from start: 0.2863 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.102 17880 Z= 0.190 Angle : 0.529 11.263 24567 Z= 0.282 Chirality : 0.038 0.171 2707 Planarity : 0.003 0.047 2855 Dihedral : 18.943 140.280 2982 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 9.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.69 % Favored : 94.31 % Rotamer: Outliers : 2.35 % Allowed : 17.41 % Favored : 80.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % 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: -0.41 (0.19), residues: 2004 helix: 0.74 (0.17), residues: 979 sheet: -0.96 (0.36), residues: 203 loop : -1.27 (0.22), residues: 822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 319 HIS 0.012 0.001 HIS F 507 PHE 0.027 0.001 PHE C 457 TYR 0.026 0.001 TYR E 325 ARG 0.008 0.000 ARG C 366 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 163 time to evaluate : 1.820 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: G 264 GLN cc_start: 0.6330 (mm-40) cc_final: 0.6101 (mm-40) REVERT: G 300 THR cc_start: 0.0390 (OUTLIER) cc_final: -0.0179 (m) REVERT: B 316 MET cc_start: 0.8626 (ttt) cc_final: 0.8298 (ttt) REVERT: B 506 LYS cc_start: 0.8350 (OUTLIER) cc_final: 0.8106 (ttmt) REVERT: B 513 ILE cc_start: 0.7609 (tp) cc_final: 0.7143 (mm) REVERT: C 335 TYR cc_start: 0.8625 (OUTLIER) cc_final: 0.8351 (t80) REVERT: C 482 HIS cc_start: 0.7956 (OUTLIER) cc_final: 0.7272 (t-90) REVERT: D 316 MET cc_start: 0.8521 (ttt) cc_final: 0.8280 (ttp) REVERT: D 335 TYR cc_start: 0.8739 (t80) cc_final: 0.8189 (t80) REVERT: E 316 MET cc_start: 0.8669 (ttm) cc_final: 0.8191 (ttm) REVERT: F 378 MET cc_start: 0.8498 (tpt) cc_final: 0.8187 (tpt) REVERT: F 427 ASN cc_start: 0.8126 (t0) cc_final: 0.7682 (t0) REVERT: F 441 MET cc_start: 0.7372 (tmm) cc_final: 0.7151 (tmm) REVERT: H 253 MET cc_start: 0.0633 (ttm) cc_final: -0.0003 (ttm) outliers start: 37 outliers final: 30 residues processed: 190 average time/residue: 0.2813 time to fit residues: 82.4463 Evaluate side-chains 194 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 160 time to evaluate : 1.748 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 182 PHE Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 235 ILE Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 287 LEU Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain B residue 506 LYS Chi-restraints excluded: chain B residue 546 GLN Chi-restraints excluded: chain B residue 558 ASN Chi-restraints excluded: chain C residue 335 TYR Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 482 HIS Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 560 THR Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 460 HIS Chi-restraints excluded: chain D residue 523 ASN Chi-restraints excluded: chain D residue 559 ILE Chi-restraints excluded: chain D residue 560 THR Chi-restraints excluded: chain E residue 328 GLU Chi-restraints excluded: chain E residue 386 CYS Chi-restraints excluded: chain E residue 460 HIS Chi-restraints excluded: chain E residue 481 THR Chi-restraints excluded: chain E residue 503 ILE Chi-restraints excluded: chain F residue 331 ILE Chi-restraints excluded: chain F residue 471 ASP Chi-restraints excluded: chain F residue 472 THR Chi-restraints excluded: chain F residue 507 HIS Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 560 THR Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain H residue 262 MET Chi-restraints excluded: chain H residue 299 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 188 optimal weight: 3.9990 chunk 171 optimal weight: 2.9990 chunk 183 optimal weight: 9.9990 chunk 110 optimal weight: 0.9990 chunk 79 optimal weight: 3.9990 chunk 143 optimal weight: 4.9990 chunk 56 optimal weight: 0.5980 chunk 165 optimal weight: 1.9990 chunk 173 optimal weight: 4.9990 chunk 182 optimal weight: 7.9990 chunk 120 optimal weight: 0.0970 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 189 ASN B 374 GLN ** E 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 507 HIS H 299 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7124 moved from start: 0.2843 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 17880 Z= 0.254 Angle : 0.566 11.541 24567 Z= 0.303 Chirality : 0.039 0.160 2707 Planarity : 0.004 0.060 2855 Dihedral : 18.984 138.994 2982 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 10.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.39 % Favored : 93.61 % Rotamer: Outliers : 2.54 % Allowed : 17.41 % Favored : 80.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % 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: -0.53 (0.19), residues: 2004 helix: 0.61 (0.17), residues: 979 sheet: -0.99 (0.36), residues: 203 loop : -1.31 (0.22), residues: 822 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 319 HIS 0.022 0.001 HIS F 507 PHE 0.028 0.002 PHE C 457 TYR 0.022 0.001 TYR E 325 ARG 0.009 0.000 ARG C 366 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 151 time to evaluate : 1.897 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: G 264 GLN cc_start: 0.6407 (mm-40) cc_final: 0.6207 (mm-40) REVERT: G 300 THR cc_start: 0.0210 (OUTLIER) cc_final: -0.0386 (m) REVERT: B 316 MET cc_start: 0.8658 (ttt) cc_final: 0.8309 (ttt) REVERT: B 506 LYS cc_start: 0.8509 (OUTLIER) cc_final: 0.8270 (ttmt) REVERT: B 513 ILE cc_start: 0.7633 (tp) cc_final: 0.7113 (mm) REVERT: C 482 HIS cc_start: 0.8128 (OUTLIER) cc_final: 0.7308 (t-90) REVERT: D 316 MET cc_start: 0.8565 (ttt) cc_final: 0.8232 (ttp) REVERT: E 316 MET cc_start: 0.8758 (ttm) cc_final: 0.8276 (ttm) REVERT: F 378 MET cc_start: 0.8561 (tpt) cc_final: 0.8218 (tpt) REVERT: H 253 MET cc_start: 0.0634 (ttm) cc_final: -0.0036 (ttm) outliers start: 40 outliers final: 32 residues processed: 183 average time/residue: 0.2916 time to fit residues: 81.0148 Evaluate side-chains 183 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 148 time to evaluate : 1.820 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 182 PHE Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 235 ILE Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 287 LEU Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain B residue 506 LYS Chi-restraints excluded: chain B residue 546 GLN Chi-restraints excluded: chain B residue 558 ASN Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 482 HIS Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 560 THR Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 460 HIS Chi-restraints excluded: chain D residue 523 ASN Chi-restraints excluded: chain D residue 559 ILE Chi-restraints excluded: chain D residue 560 THR Chi-restraints excluded: chain E residue 328 GLU Chi-restraints excluded: chain E residue 386 CYS Chi-restraints excluded: chain E residue 460 HIS Chi-restraints excluded: chain E residue 481 THR Chi-restraints excluded: chain E residue 503 ILE Chi-restraints excluded: chain F residue 331 ILE Chi-restraints excluded: chain F residue 471 ASP Chi-restraints excluded: chain F residue 472 THR Chi-restraints excluded: chain F residue 507 HIS Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 560 THR Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain H residue 185 ASP Chi-restraints excluded: chain H residue 262 MET Chi-restraints excluded: chain H residue 299 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 193 optimal weight: 0.0070 chunk 118 optimal weight: 0.8980 chunk 91 optimal weight: 0.9990 chunk 134 optimal weight: 0.8980 chunk 203 optimal weight: 2.9990 chunk 187 optimal weight: 0.9990 chunk 161 optimal weight: 0.7980 chunk 16 optimal weight: 1.9990 chunk 125 optimal weight: 0.2980 chunk 99 optimal weight: 0.4980 chunk 128 optimal weight: 0.6980 overall best weight: 0.4598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 189 ASN ** E 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 507 HIS F 536 HIS H 299 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7053 moved from start: 0.3011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.050 17880 Z= 0.160 Angle : 0.525 11.601 24567 Z= 0.280 Chirality : 0.037 0.155 2707 Planarity : 0.003 0.051 2855 Dihedral : 18.916 140.233 2982 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 9.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.19 % Favored : 94.81 % Rotamer: Outliers : 2.29 % Allowed : 17.98 % Favored : 79.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.38 (0.19), residues: 2004 helix: 0.75 (0.17), residues: 976 sheet: -0.86 (0.36), residues: 202 loop : -1.26 (0.22), residues: 826 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 319 HIS 0.012 0.001 HIS F 507 PHE 0.023 0.001 PHE A 457 TYR 0.021 0.001 TYR E 325 ARG 0.014 0.000 ARG F 538 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4008 Ramachandran restraints generated. 2004 Oldfield, 0 Emsley, 2004 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 201 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 165 time to evaluate : 1.867 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: G 300 THR cc_start: 0.0193 (OUTLIER) cc_final: -0.0379 (m) REVERT: B 316 MET cc_start: 0.8584 (ttt) cc_final: 0.8252 (ttt) REVERT: B 506 LYS cc_start: 0.8412 (OUTLIER) cc_final: 0.8158 (ttmt) REVERT: B 513 ILE cc_start: 0.7580 (tp) cc_final: 0.7049 (mm) REVERT: C 370 ARG cc_start: 0.7595 (mtm110) cc_final: 0.7312 (ttp80) REVERT: C 482 HIS cc_start: 0.7940 (OUTLIER) cc_final: 0.7178 (t-90) REVERT: D 316 MET cc_start: 0.8508 (ttt) cc_final: 0.8265 (ttp) REVERT: D 335 TYR cc_start: 0.8750 (t80) cc_final: 0.8206 (t80) REVERT: E 316 MET cc_start: 0.8705 (ttm) cc_final: 0.8220 (ttm) REVERT: F 378 MET cc_start: 0.8488 (tpt) cc_final: 0.8203 (tpt) REVERT: H 253 MET cc_start: 0.0570 (ttm) cc_final: -0.0087 (ttm) outliers start: 36 outliers final: 33 residues processed: 190 average time/residue: 0.2940 time to fit residues: 85.0375 Evaluate side-chains 194 residues out of total 1714 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 158 time to evaluate : 1.726 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 182 PHE Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 235 ILE Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 287 LEU Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain B residue 506 LYS Chi-restraints excluded: chain B residue 546 GLN Chi-restraints excluded: chain B residue 558 ASN Chi-restraints excluded: chain C residue 352 ASN Chi-restraints excluded: chain C residue 482 HIS Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 560 THR Chi-restraints excluded: chain D residue 456 SER Chi-restraints excluded: chain D residue 460 HIS Chi-restraints excluded: chain D residue 521 THR Chi-restraints excluded: chain D residue 523 ASN Chi-restraints excluded: chain D residue 559 ILE Chi-restraints excluded: chain D residue 560 THR Chi-restraints excluded: chain E residue 328 GLU Chi-restraints excluded: chain E residue 386 CYS Chi-restraints excluded: chain E residue 460 HIS Chi-restraints excluded: chain E residue 481 THR Chi-restraints excluded: chain E residue 503 ILE Chi-restraints excluded: chain F residue 331 ILE Chi-restraints excluded: chain F residue 471 ASP Chi-restraints excluded: chain F residue 472 THR Chi-restraints excluded: chain F residue 507 HIS Chi-restraints excluded: chain F residue 533 LEU Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 560 THR Chi-restraints excluded: chain A residue 575 LEU Chi-restraints excluded: chain H residue 185 ASP Chi-restraints excluded: chain H residue 262 MET Chi-restraints excluded: chain H residue 299 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 172 optimal weight: 1.9990 chunk 49 optimal weight: 0.4980 chunk 149 optimal weight: 0.9980 chunk 23 optimal weight: 0.8980 chunk 44 optimal weight: 0.9990 chunk 162 optimal weight: 2.9990 chunk 67 optimal weight: 0.0970 chunk 166 optimal weight: 0.9990 chunk 20 optimal weight: 0.5980 chunk 29 optimal weight: 0.7980 chunk 142 optimal weight: 0.7980 overall best weight: 0.5578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 189 ASN ** E 427 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 299 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4004 r_free = 0.4004 target = 0.165379 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3875 r_free = 0.3875 target = 0.154908 restraints weight = 25254.324| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3704 r_free = 0.3704 target = 0.145263 restraints weight = 65182.901| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.142787 restraints weight = 66610.180| |-----------------------------------------------------------------------------| r_work (final): 0.3653 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3653 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3653 r_free = 0.3653 target_work(ls_wunit_k1) = 0.138 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 7 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3653 r_free = 0.3653 target_work(ls_wunit_k1) = 0.138 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 7 | |-----------------------------------------------------------------------------| r_final: 0.3653 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7492 moved from start: 0.3095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 17880 Z= 0.166 Angle : 0.523 11.178 24567 Z= 0.279 Chirality : 0.037 0.161 2707 Planarity : 0.003 0.072 2855 Dihedral : 18.856 140.257 2982 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.69 % Favored : 94.31 % Rotamer: Outliers : 2.41 % Allowed : 18.04 % Favored : 79.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.05 % 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: -0.33 (0.19), residues: 2004 helix: 0.80 (0.17), residues: 977 sheet: -0.93 (0.37), residues: 190 loop : -1.22 (0.22), residues: 837 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 572 HIS 0.006 0.001 HIS F 507 PHE 0.029 0.001 PHE C 457 TYR 0.019 0.001 TYR E 325 ARG 0.012 0.000 ARG F 538 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3057.71 seconds wall clock time: 56 minutes 18.00 seconds (3378.00 seconds total)