Starting phenix.real_space_refine on Tue Aug 6 00:21:00 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uc7_42116/08_2024/8uc7_42116_neut.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uc7_42116/08_2024/8uc7_42116.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uc7_42116/08_2024/8uc7_42116.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uc7_42116/08_2024/8uc7_42116.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uc7_42116/08_2024/8uc7_42116_neut.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uc7_42116/08_2024/8uc7_42116_neut.cif" } resolution = 2.9 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= 0.000 sd= 0.002 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 108 5.16 5 C 9748 2.51 5 N 2456 2.21 5 O 2528 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "D ARG 112": "NH1" <-> "NH2" Residue "D ARG 126": "NH1" <-> "NH2" Residue "D ARG 142": "NH1" <-> "NH2" Residue "D ARG 258": "NH1" <-> "NH2" Residue "D ARG 267": "NH1" <-> "NH2" Residue "D ARG 270": "NH1" <-> "NH2" Residue "D ARG 273": "NH1" <-> "NH2" Residue "D ARG 276": "NH1" <-> "NH2" Residue "D ARG 297": "NH1" <-> "NH2" Residue "D ARG 404": "NH1" <-> "NH2" Residue "D ARG 405": "NH1" <-> "NH2" Residue "D ARG 428": "NH1" <-> "NH2" Residue "D ARG 438": "NH1" <-> "NH2" Residue "D ARG 458": "NH1" <-> "NH2" Residue "D ARG 492": "NH1" <-> "NH2" Residue "D ARG 504": "NH1" <-> "NH2" Residue "D ARG 554": "NH1" <-> "NH2" Residue "D ARG 560": "NH1" <-> "NH2" Residue "A ARG 112": "NH1" <-> "NH2" Residue "A ARG 126": "NH1" <-> "NH2" Residue "A ARG 142": "NH1" <-> "NH2" Residue "A ARG 258": "NH1" <-> "NH2" Residue "A ARG 267": "NH1" <-> "NH2" Residue "A ARG 270": "NH1" <-> "NH2" Residue "A ARG 273": "NH1" <-> "NH2" Residue "A ARG 276": "NH1" <-> "NH2" Residue "A ARG 297": "NH1" <-> "NH2" Residue "A ARG 404": "NH1" <-> "NH2" Residue "A ARG 405": "NH1" <-> "NH2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "A ARG 438": "NH1" <-> "NH2" Residue "A ARG 458": "NH1" <-> "NH2" Residue "A ARG 492": "NH1" <-> "NH2" Residue "A ARG 504": "NH1" <-> "NH2" Residue "A ARG 554": "NH1" <-> "NH2" Residue "A ARG 560": "NH1" <-> "NH2" Residue "B ARG 112": "NH1" <-> "NH2" Residue "B ARG 126": "NH1" <-> "NH2" Residue "B ARG 142": "NH1" <-> "NH2" Residue "B ARG 258": "NH1" <-> "NH2" Residue "B ARG 267": "NH1" <-> "NH2" Residue "B ARG 270": "NH1" <-> "NH2" Residue "B ARG 273": "NH1" <-> "NH2" Residue "B ARG 276": "NH1" <-> "NH2" Residue "B ARG 297": "NH1" <-> "NH2" Residue "B ARG 404": "NH1" <-> "NH2" Residue "B ARG 405": "NH1" <-> "NH2" Residue "B ARG 428": "NH1" <-> "NH2" Residue "B ARG 438": "NH1" <-> "NH2" Residue "B ARG 458": "NH1" <-> "NH2" Residue "B ARG 492": "NH1" <-> "NH2" Residue "B ARG 504": "NH1" <-> "NH2" Residue "B ARG 554": "NH1" <-> "NH2" Residue "B ARG 560": "NH1" <-> "NH2" Residue "C ARG 112": "NH1" <-> "NH2" Residue "C ARG 126": "NH1" <-> "NH2" Residue "C ARG 142": "NH1" <-> "NH2" Residue "C ARG 258": "NH1" <-> "NH2" Residue "C ARG 267": "NH1" <-> "NH2" Residue "C ARG 270": "NH1" <-> "NH2" Residue "C ARG 273": "NH1" <-> "NH2" Residue "C ARG 276": "NH1" <-> "NH2" Residue "C ARG 297": "NH1" <-> "NH2" Residue "C ARG 404": "NH1" <-> "NH2" Residue "C ARG 405": "NH1" <-> "NH2" Residue "C ARG 428": "NH1" <-> "NH2" Residue "C ARG 438": "NH1" <-> "NH2" Residue "C ARG 458": "NH1" <-> "NH2" Residue "C ARG 492": "NH1" <-> "NH2" Residue "C ARG 504": "NH1" <-> "NH2" Residue "C ARG 554": "NH1" <-> "NH2" Residue "C ARG 560": "NH1" <-> "NH2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/chem_data/mon_lib" Total number of atoms: 14840 Number of models: 1 Model: "" Number of chains: 8 Chain: "D" Number of atoms: 3633 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3633 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 101} Link IDs: {'PTRANS': 16, 'TRANS': 467} Chain breaks: 1 Unresolved non-hydrogen bonds: 337 Unresolved non-hydrogen angles: 421 Unresolved non-hydrogen dihedrals: 266 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 11, 'PHE:plan': 3, 'GLU:plan': 13, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 170 Chain: "A" Number of atoms: 3633 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3633 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 101} Link IDs: {'PTRANS': 16, 'TRANS': 467} Chain breaks: 1 Unresolved non-hydrogen bonds: 337 Unresolved non-hydrogen angles: 421 Unresolved non-hydrogen dihedrals: 266 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 11, 'PHE:plan': 3, 'GLU:plan': 13, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 170 Chain: "B" Number of atoms: 3633 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3633 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 101} Link IDs: {'PTRANS': 16, 'TRANS': 467} Chain breaks: 1 Unresolved non-hydrogen bonds: 337 Unresolved non-hydrogen angles: 421 Unresolved non-hydrogen dihedrals: 266 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 11, 'PHE:plan': 3, 'GLU:plan': 13, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 170 Chain: "C" Number of atoms: 3633 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3633 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 101} Link IDs: {'PTRANS': 16, 'TRANS': 467} Chain breaks: 1 Unresolved non-hydrogen bonds: 337 Unresolved non-hydrogen angles: 421 Unresolved non-hydrogen dihedrals: 266 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 11, 'PHE:plan': 3, 'GLU:plan': 13, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 170 Chain: "D" Number of atoms: 77 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 77 Unusual residues: {'PCW': 3, 'PFL': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 98 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 89 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'PCW:plan-1': 2, 'PCW:plan-3': 2, 'PCW:plan-4': 3} Unresolved non-hydrogen planarities: 23 Chain: "A" Number of atoms: 77 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 77 Unusual residues: {'PCW': 3, 'PFL': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 98 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 89 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'PCW:plan-1': 2, 'PCW:plan-3': 2, 'PCW:plan-4': 3} Unresolved non-hydrogen planarities: 23 Chain: "B" Number of atoms: 77 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 77 Unusual residues: {'PCW': 3, 'PFL': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 98 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 89 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'PCW:plan-1': 2, 'PCW:plan-3': 2, 'PCW:plan-4': 3} Unresolved non-hydrogen planarities: 23 Chain: "C" Number of atoms: 77 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 77 Unusual residues: {'PCW': 3, 'PFL': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 98 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 89 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'PCW:plan-1': 2, 'PCW:plan-3': 2, 'PCW:plan-4': 3} Unresolved non-hydrogen planarities: 23 Time building chain proxies: 8.58, per 1000 atoms: 0.58 Number of scatterers: 14840 At special positions: 0 Unit cell: (114.915, 114.915, 115.73, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 108 16.00 O 2528 8.00 N 2456 7.00 C 9748 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: 5.20 Conformation dependent library (CDL) restraints added in 2.9 seconds 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3688 Finding SS restraints... Secondary structure from input PDB file: 100 helices and 8 sheets defined 73.6% alpha, 5.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.59 Creating SS restraints... Processing helix chain 'D' and resid 94 through 99 Processing helix chain 'D' and resid 100 through 103 removed outlier: 3.832A pdb=" N GLN D 103 " --> pdb=" O SER D 100 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 100 through 103' Processing helix chain 'D' and resid 107 through 115 removed outlier: 3.680A pdb=" N ARG D 112 " --> pdb=" O LYS D 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 116 through 129 Processing helix chain 'D' and resid 139 through 167 removed outlier: 3.676A pdb=" N VAL D 158 " --> pdb=" O VAL D 154 " (cutoff:3.500A) Proline residue: D 161 - end of helix removed outlier: 3.901A pdb=" N PHE D 167 " --> pdb=" O GLY D 163 " (cutoff:3.500A) Processing helix chain 'D' and resid 172 through 196 removed outlier: 3.808A pdb=" N PHE D 194 " --> pdb=" O LEU D 190 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ARG D 195 " --> pdb=" O ILE D 191 " (cutoff:3.500A) Processing helix chain 'D' and resid 209 through 221 removed outlier: 3.807A pdb=" N LYS D 219 " --> pdb=" O MET D 215 " (cutoff:3.500A) Processing helix chain 'D' and resid 221 through 230 removed outlier: 3.697A pdb=" N SER D 228 " --> pdb=" O VAL D 224 " (cutoff:3.500A) Processing helix chain 'D' and resid 231 through 241 removed outlier: 3.580A pdb=" N VAL D 239 " --> pdb=" O ILE D 235 " (cutoff:3.500A) Processing helix chain 'D' and resid 253 through 265 removed outlier: 4.085A pdb=" N ARG D 258 " --> pdb=" O LEU D 254 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU D 265 " --> pdb=" O LYS D 261 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 268 No H-bonds generated for 'chain 'D' and resid 266 through 268' Processing helix chain 'D' and resid 269 through 290 removed outlier: 4.293A pdb=" N ARG D 273 " --> pdb=" O LEU D 269 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ASP D 290 " --> pdb=" O HIS D 286 " (cutoff:3.500A) Processing helix chain 'D' and resid 292 through 323 removed outlier: 4.504A pdb=" N PHE D 317 " --> pdb=" O GLY D 313 " (cutoff:3.500A) Proline residue: D 320 - end of helix Processing helix chain 'D' and resid 329 through 334 Processing helix chain 'D' and resid 340 through 357 Processing helix chain 'D' and resid 368 through 401 removed outlier: 4.149A pdb=" N ASP D 401 " --> pdb=" O ILE D 397 " (cutoff:3.500A) Processing helix chain 'D' and resid 401 through 422 removed outlier: 3.748A pdb=" N VAL D 414 " --> pdb=" O LYS D 410 " (cutoff:3.500A) Processing helix chain 'D' and resid 424 through 440 Processing helix chain 'D' and resid 445 through 453 removed outlier: 3.578A pdb=" N GLU D 452 " --> pdb=" O ASN D 448 " (cutoff:3.500A) Processing helix chain 'D' and resid 454 through 471 removed outlier: 5.550A pdb=" N LYS D 468 " --> pdb=" O PHE D 464 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N LEU D 469 " --> pdb=" O ASN D 465 " (cutoff:3.500A) Processing helix chain 'D' and resid 473 through 479 removed outlier: 3.870A pdb=" N ASN D 478 " --> pdb=" O PRO D 474 " (cutoff:3.500A) Processing helix chain 'D' and resid 480 through 489 removed outlier: 4.077A pdb=" N ALA D 486 " --> pdb=" O ASN D 482 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N SER D 489 " --> pdb=" O THR D 485 " (cutoff:3.500A) Processing helix chain 'D' and resid 539 through 543 Processing helix chain 'D' and resid 566 through 574 Processing helix chain 'D' and resid 576 through 586 removed outlier: 3.985A pdb=" N VAL D 586 " --> pdb=" O ALA D 582 " (cutoff:3.500A) Processing helix chain 'A' and resid 95 through 99 Processing helix chain 'A' and resid 100 through 103 removed outlier: 3.832A pdb=" N GLN A 103 " --> pdb=" O SER A 100 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 100 through 103' Processing helix chain 'A' and resid 107 through 115 removed outlier: 3.681A pdb=" N ARG A 112 " --> pdb=" O LYS A 108 " (cutoff:3.500A) Processing helix chain 'A' and resid 116 through 129 Processing helix chain 'A' and resid 139 through 167 removed outlier: 3.676A pdb=" N VAL A 158 " --> pdb=" O VAL A 154 " (cutoff:3.500A) Proline residue: A 161 - end of helix removed outlier: 3.901A pdb=" N PHE A 167 " --> pdb=" O GLY A 163 " (cutoff:3.500A) Processing helix chain 'A' and resid 172 through 196 removed outlier: 3.808A pdb=" N PHE A 194 " --> pdb=" O LEU A 190 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ARG A 195 " --> pdb=" O ILE A 191 " (cutoff:3.500A) Processing helix chain 'A' and resid 209 through 221 removed outlier: 3.806A pdb=" N LYS A 219 " --> pdb=" O MET A 215 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 230 removed outlier: 3.697A pdb=" N SER A 228 " --> pdb=" O VAL A 224 " (cutoff:3.500A) Processing helix chain 'A' and resid 231 through 241 removed outlier: 3.580A pdb=" N VAL A 239 " --> pdb=" O ILE A 235 " (cutoff:3.500A) Processing helix chain 'A' and resid 253 through 265 removed outlier: 4.085A pdb=" N ARG A 258 " --> pdb=" O LEU A 254 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU A 265 " --> pdb=" O LYS A 261 " (cutoff:3.500A) Processing helix chain 'A' and resid 266 through 268 No H-bonds generated for 'chain 'A' and resid 266 through 268' Processing helix chain 'A' and resid 269 through 290 removed outlier: 4.293A pdb=" N ARG A 273 " --> pdb=" O LEU A 269 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ASP A 290 " --> pdb=" O HIS A 286 " (cutoff:3.500A) Processing helix chain 'A' and resid 292 through 323 removed outlier: 4.505A pdb=" N PHE A 317 " --> pdb=" O GLY A 313 " (cutoff:3.500A) Proline residue: A 320 - end of helix Processing helix chain 'A' and resid 329 through 334 Processing helix chain 'A' and resid 340 through 357 Processing helix chain 'A' and resid 368 through 401 removed outlier: 4.149A pdb=" N ASP A 401 " --> pdb=" O ILE A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 401 through 422 removed outlier: 3.748A pdb=" N VAL A 414 " --> pdb=" O LYS A 410 " (cutoff:3.500A) Processing helix chain 'A' and resid 424 through 440 Processing helix chain 'A' and resid 445 through 453 removed outlier: 3.577A pdb=" N GLU A 452 " --> pdb=" O ASN A 448 " (cutoff:3.500A) Processing helix chain 'A' and resid 454 through 471 removed outlier: 5.550A pdb=" N LYS A 468 " --> pdb=" O PHE A 464 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N LEU A 469 " --> pdb=" O ASN A 465 " (cutoff:3.500A) Processing helix chain 'A' and resid 473 through 479 removed outlier: 3.870A pdb=" N ASN A 478 " --> pdb=" O PRO A 474 " (cutoff:3.500A) Processing helix chain 'A' and resid 480 through 489 removed outlier: 4.077A pdb=" N ALA A 486 " --> pdb=" O ASN A 482 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N SER A 489 " --> pdb=" O THR A 485 " (cutoff:3.500A) Processing helix chain 'A' and resid 539 through 543 Processing helix chain 'A' and resid 566 through 574 Processing helix chain 'A' and resid 576 through 586 removed outlier: 3.984A pdb=" N VAL A 586 " --> pdb=" O ALA A 582 " (cutoff:3.500A) Processing helix chain 'B' and resid 95 through 99 Processing helix chain 'B' and resid 100 through 103 removed outlier: 3.832A pdb=" N GLN B 103 " --> pdb=" O SER B 100 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 100 through 103' Processing helix chain 'B' and resid 107 through 115 removed outlier: 3.680A pdb=" N ARG B 112 " --> pdb=" O LYS B 108 " (cutoff:3.500A) Processing helix chain 'B' and resid 116 through 129 Processing helix chain 'B' and resid 139 through 167 removed outlier: 3.676A pdb=" N VAL B 158 " --> pdb=" O VAL B 154 " (cutoff:3.500A) Proline residue: B 161 - end of helix removed outlier: 3.901A pdb=" N PHE B 167 " --> pdb=" O GLY B 163 " (cutoff:3.500A) Processing helix chain 'B' and resid 172 through 196 removed outlier: 3.808A pdb=" N PHE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ARG B 195 " --> pdb=" O ILE B 191 " (cutoff:3.500A) Processing helix chain 'B' and resid 209 through 221 removed outlier: 3.808A pdb=" N LYS B 219 " --> pdb=" O MET B 215 " (cutoff:3.500A) Processing helix chain 'B' and resid 221 through 230 removed outlier: 3.697A pdb=" N SER B 228 " --> pdb=" O VAL B 224 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 241 removed outlier: 3.580A pdb=" N VAL B 239 " --> pdb=" O ILE B 235 " (cutoff:3.500A) Processing helix chain 'B' and resid 253 through 265 removed outlier: 4.085A pdb=" N ARG B 258 " --> pdb=" O LEU B 254 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU B 265 " --> pdb=" O LYS B 261 " (cutoff:3.500A) Processing helix chain 'B' and resid 266 through 268 No H-bonds generated for 'chain 'B' and resid 266 through 268' Processing helix chain 'B' and resid 269 through 290 removed outlier: 4.294A pdb=" N ARG B 273 " --> pdb=" O LEU B 269 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ASP B 290 " --> pdb=" O HIS B 286 " (cutoff:3.500A) Processing helix chain 'B' and resid 292 through 323 removed outlier: 4.505A pdb=" N PHE B 317 " --> pdb=" O GLY B 313 " (cutoff:3.500A) Proline residue: B 320 - end of helix Processing helix chain 'B' and resid 329 through 334 Processing helix chain 'B' and resid 340 through 357 Processing helix chain 'B' and resid 368 through 401 removed outlier: 4.149A pdb=" N ASP B 401 " --> pdb=" O ILE B 397 " (cutoff:3.500A) Processing helix chain 'B' and resid 401 through 422 removed outlier: 3.748A pdb=" N VAL B 414 " --> pdb=" O LYS B 410 " (cutoff:3.500A) Processing helix chain 'B' and resid 424 through 440 Processing helix chain 'B' and resid 445 through 453 removed outlier: 3.578A pdb=" N GLU B 452 " --> pdb=" O ASN B 448 " (cutoff:3.500A) Processing helix chain 'B' and resid 454 through 471 removed outlier: 5.550A pdb=" N LYS B 468 " --> pdb=" O PHE B 464 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N LEU B 469 " --> pdb=" O ASN B 465 " (cutoff:3.500A) Processing helix chain 'B' and resid 473 through 479 removed outlier: 3.870A pdb=" N ASN B 478 " --> pdb=" O PRO B 474 " (cutoff:3.500A) Processing helix chain 'B' and resid 480 through 489 removed outlier: 4.077A pdb=" N ALA B 486 " --> pdb=" O ASN B 482 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N SER B 489 " --> pdb=" O THR B 485 " (cutoff:3.500A) Processing helix chain 'B' and resid 539 through 543 Processing helix chain 'B' and resid 566 through 574 Processing helix chain 'B' and resid 576 through 586 removed outlier: 3.985A pdb=" N VAL B 586 " --> pdb=" O ALA B 582 " (cutoff:3.500A) Processing helix chain 'C' and resid 95 through 99 Processing helix chain 'C' and resid 100 through 103 removed outlier: 3.832A pdb=" N GLN C 103 " --> pdb=" O SER C 100 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 100 through 103' Processing helix chain 'C' and resid 107 through 115 removed outlier: 3.680A pdb=" N ARG C 112 " --> pdb=" O LYS C 108 " (cutoff:3.500A) Processing helix chain 'C' and resid 116 through 129 Processing helix chain 'C' and resid 139 through 167 removed outlier: 3.676A pdb=" N VAL C 158 " --> pdb=" O VAL C 154 " (cutoff:3.500A) Proline residue: C 161 - end of helix removed outlier: 3.901A pdb=" N PHE C 167 " --> pdb=" O GLY C 163 " (cutoff:3.500A) Processing helix chain 'C' and resid 172 through 196 removed outlier: 3.809A pdb=" N PHE C 194 " --> pdb=" O LEU C 190 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ARG C 195 " --> pdb=" O ILE C 191 " (cutoff:3.500A) Processing helix chain 'C' and resid 209 through 221 removed outlier: 3.807A pdb=" N LYS C 219 " --> pdb=" O MET C 215 " (cutoff:3.500A) Processing helix chain 'C' and resid 221 through 230 removed outlier: 3.697A pdb=" N SER C 228 " --> pdb=" O VAL C 224 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 241 removed outlier: 3.580A pdb=" N VAL C 239 " --> pdb=" O ILE C 235 " (cutoff:3.500A) Processing helix chain 'C' and resid 253 through 265 removed outlier: 4.085A pdb=" N ARG C 258 " --> pdb=" O LEU C 254 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU C 265 " --> pdb=" O LYS C 261 " (cutoff:3.500A) Processing helix chain 'C' and resid 266 through 268 No H-bonds generated for 'chain 'C' and resid 266 through 268' Processing helix chain 'C' and resid 269 through 290 removed outlier: 4.292A pdb=" N ARG C 273 " --> pdb=" O LEU C 269 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ASP C 290 " --> pdb=" O HIS C 286 " (cutoff:3.500A) Processing helix chain 'C' and resid 292 through 323 removed outlier: 4.504A pdb=" N PHE C 317 " --> pdb=" O GLY C 313 " (cutoff:3.500A) Proline residue: C 320 - end of helix Processing helix chain 'C' and resid 329 through 334 Processing helix chain 'C' and resid 340 through 357 Processing helix chain 'C' and resid 368 through 401 removed outlier: 4.149A pdb=" N ASP C 401 " --> pdb=" O ILE C 397 " (cutoff:3.500A) Processing helix chain 'C' and resid 401 through 422 removed outlier: 3.747A pdb=" N VAL C 414 " --> pdb=" O LYS C 410 " (cutoff:3.500A) Processing helix chain 'C' and resid 424 through 440 Processing helix chain 'C' and resid 445 through 453 removed outlier: 3.578A pdb=" N GLU C 452 " --> pdb=" O ASN C 448 " (cutoff:3.500A) Processing helix chain 'C' and resid 454 through 471 removed outlier: 5.549A pdb=" N LYS C 468 " --> pdb=" O PHE C 464 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N LEU C 469 " --> pdb=" O ASN C 465 " (cutoff:3.500A) Processing helix chain 'C' and resid 473 through 479 removed outlier: 3.870A pdb=" N ASN C 478 " --> pdb=" O PRO C 474 " (cutoff:3.500A) Processing helix chain 'C' and resid 480 through 489 removed outlier: 4.076A pdb=" N ALA C 486 " --> pdb=" O ASN C 482 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N SER C 489 " --> pdb=" O THR C 485 " (cutoff:3.500A) Processing helix chain 'C' and resid 539 through 543 Processing helix chain 'C' and resid 566 through 574 Processing helix chain 'C' and resid 576 through 586 removed outlier: 3.985A pdb=" N VAL C 586 " --> pdb=" O ALA C 582 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'D' and resid 492 through 496 removed outlier: 6.627A pdb=" N ARG D 560 " --> pdb=" O GLN D 516 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 501 through 503 removed outlier: 6.698A pdb=" N TYR D 501 " --> pdb=" O ALA D 555 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N ALA D 555 " --> pdb=" O TYR D 501 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 492 through 496 removed outlier: 6.627A pdb=" N ARG A 560 " --> pdb=" O GLN A 516 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 501 through 503 removed outlier: 6.699A pdb=" N TYR A 501 " --> pdb=" O ALA A 555 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N ALA A 555 " --> pdb=" O TYR A 501 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 492 through 496 removed outlier: 6.626A pdb=" N ARG B 560 " --> pdb=" O GLN B 516 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 501 through 503 removed outlier: 6.698A pdb=" N TYR B 501 " --> pdb=" O ALA B 555 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N ALA B 555 " --> pdb=" O TYR B 501 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 492 through 496 removed outlier: 6.627A pdb=" N ARG C 560 " --> pdb=" O GLN C 516 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 501 through 503 removed outlier: 6.698A pdb=" N TYR C 501 " --> pdb=" O ALA C 555 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N ALA C 555 " --> pdb=" O TYR C 501 " (cutoff:3.500A) 1005 hydrogen bonds defined for protein. 2931 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.40 Time building geometry restraints manager: 5.72 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.14 - 1.27: 2296 1.27 - 1.41: 4126 1.41 - 1.54: 8379 1.54 - 1.68: 203 1.68 - 1.81: 188 Bond restraints: 15192 Sorted by residual: bond pdb=" C19 PCW C 704 " pdb=" C20 PCW C 704 " ideal model delta sigma weight residual 1.333 1.535 -0.202 2.00e-02 2.50e+03 1.02e+02 bond pdb=" C19 PCW B 704 " pdb=" C20 PCW B 704 " ideal model delta sigma weight residual 1.333 1.535 -0.202 2.00e-02 2.50e+03 1.02e+02 bond pdb=" C19 PCW A 704 " pdb=" C20 PCW A 704 " ideal model delta sigma weight residual 1.333 1.535 -0.202 2.00e-02 2.50e+03 1.02e+02 bond pdb=" C19 PCW D 704 " pdb=" C20 PCW D 704 " ideal model delta sigma weight residual 1.333 1.535 -0.202 2.00e-02 2.50e+03 1.02e+02 bond pdb=" C18 PCW B 704 " pdb=" C19 PCW B 704 " ideal model delta sigma weight residual 1.497 1.333 0.164 2.00e-02 2.50e+03 6.75e+01 ... (remaining 15187 not shown) Histogram of bond angle deviations from ideal: 98.52 - 105.74: 375 105.74 - 112.97: 7055 112.97 - 120.19: 7133 120.19 - 127.41: 5905 127.41 - 134.64: 112 Bond angle restraints: 20580 Sorted by residual: angle pdb=" N TYR C 513 " pdb=" CA TYR C 513 " pdb=" C TYR C 513 " ideal model delta sigma weight residual 109.52 121.03 -11.51 1.55e+00 4.16e-01 5.51e+01 angle pdb=" N TYR D 513 " pdb=" CA TYR D 513 " pdb=" C TYR D 513 " ideal model delta sigma weight residual 109.52 120.99 -11.47 1.55e+00 4.16e-01 5.48e+01 angle pdb=" N TYR B 513 " pdb=" CA TYR B 513 " pdb=" C TYR B 513 " ideal model delta sigma weight residual 109.52 120.99 -11.47 1.55e+00 4.16e-01 5.48e+01 angle pdb=" N TYR A 513 " pdb=" CA TYR A 513 " pdb=" C TYR A 513 " ideal model delta sigma weight residual 109.52 120.98 -11.46 1.55e+00 4.16e-01 5.47e+01 angle pdb=" CB HIS C 136 " pdb=" CG HIS C 136 " pdb=" CD2 HIS C 136 " ideal model delta sigma weight residual 131.20 125.33 5.87 1.30e+00 5.92e-01 2.04e+01 ... (remaining 20575 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.76: 8504 21.76 - 43.53: 336 43.53 - 65.29: 68 65.29 - 87.05: 12 87.05 - 108.82: 4 Dihedral angle restraints: 8924 sinusoidal: 3220 harmonic: 5704 Sorted by residual: dihedral pdb=" CA TYR A 361 " pdb=" C TYR A 361 " pdb=" N GLY A 362 " pdb=" CA GLY A 362 " ideal model delta harmonic sigma weight residual -180.00 -157.20 -22.80 0 5.00e+00 4.00e-02 2.08e+01 dihedral pdb=" CA TYR B 361 " pdb=" C TYR B 361 " pdb=" N GLY B 362 " pdb=" CA GLY B 362 " ideal model delta harmonic sigma weight residual -180.00 -157.24 -22.76 0 5.00e+00 4.00e-02 2.07e+01 dihedral pdb=" CA TYR D 361 " pdb=" C TYR D 361 " pdb=" N GLY D 362 " pdb=" CA GLY D 362 " ideal model delta harmonic sigma weight residual -180.00 -157.24 -22.76 0 5.00e+00 4.00e-02 2.07e+01 ... (remaining 8921 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.074: 1418 0.074 - 0.148: 686 0.148 - 0.222: 132 0.222 - 0.296: 31 0.296 - 0.369: 9 Chirality restraints: 2276 Sorted by residual: chirality pdb=" CA ASP C 290 " pdb=" N ASP C 290 " pdb=" C ASP C 290 " pdb=" CB ASP C 290 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.37 2.00e-01 2.50e+01 3.41e+00 chirality pdb=" CA ASP B 290 " pdb=" N ASP B 290 " pdb=" C ASP B 290 " pdb=" CB ASP B 290 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.37 2.00e-01 2.50e+01 3.41e+00 chirality pdb=" CA ASP D 290 " pdb=" N ASP D 290 " pdb=" C ASP D 290 " pdb=" CB ASP D 290 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.37 2.00e-01 2.50e+01 3.41e+00 ... (remaining 2273 not shown) Planarity restraints: 2604 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP B 281 " 0.185 2.00e-02 2.50e+03 8.99e-02 2.02e+02 pdb=" CG TRP B 281 " -0.046 2.00e-02 2.50e+03 pdb=" CD1 TRP B 281 " -0.067 2.00e-02 2.50e+03 pdb=" CD2 TRP B 281 " -0.078 2.00e-02 2.50e+03 pdb=" NE1 TRP B 281 " -0.039 2.00e-02 2.50e+03 pdb=" CE2 TRP B 281 " 0.005 2.00e-02 2.50e+03 pdb=" CE3 TRP B 281 " -0.106 2.00e-02 2.50e+03 pdb=" CZ2 TRP B 281 " 0.109 2.00e-02 2.50e+03 pdb=" CZ3 TRP B 281 " -0.047 2.00e-02 2.50e+03 pdb=" CH2 TRP B 281 " 0.085 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP D 281 " -0.184 2.00e-02 2.50e+03 8.99e-02 2.02e+02 pdb=" CG TRP D 281 " 0.046 2.00e-02 2.50e+03 pdb=" CD1 TRP D 281 " 0.067 2.00e-02 2.50e+03 pdb=" CD2 TRP D 281 " 0.079 2.00e-02 2.50e+03 pdb=" NE1 TRP D 281 " 0.039 2.00e-02 2.50e+03 pdb=" CE2 TRP D 281 " -0.005 2.00e-02 2.50e+03 pdb=" CE3 TRP D 281 " 0.106 2.00e-02 2.50e+03 pdb=" CZ2 TRP D 281 " -0.109 2.00e-02 2.50e+03 pdb=" CZ3 TRP D 281 " 0.046 2.00e-02 2.50e+03 pdb=" CH2 TRP D 281 " -0.085 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP C 281 " 0.184 2.00e-02 2.50e+03 8.98e-02 2.02e+02 pdb=" CG TRP C 281 " -0.046 2.00e-02 2.50e+03 pdb=" CD1 TRP C 281 " -0.067 2.00e-02 2.50e+03 pdb=" CD2 TRP C 281 " -0.078 2.00e-02 2.50e+03 pdb=" NE1 TRP C 281 " -0.039 2.00e-02 2.50e+03 pdb=" CE2 TRP C 281 " 0.005 2.00e-02 2.50e+03 pdb=" CE3 TRP C 281 " -0.107 2.00e-02 2.50e+03 pdb=" CZ2 TRP C 281 " 0.108 2.00e-02 2.50e+03 pdb=" CZ3 TRP C 281 " -0.046 2.00e-02 2.50e+03 pdb=" CH2 TRP C 281 " 0.085 2.00e-02 2.50e+03 ... (remaining 2601 not shown) Histogram of nonbonded interaction distances: 2.56 - 3.03: 7488 3.03 - 3.50: 15740 3.50 - 3.96: 22934 3.96 - 4.43: 25800 4.43 - 4.90: 42992 Nonbonded interactions: 114954 Sorted by model distance: nonbonded pdb=" OH TYR B 435 " pdb=" OE2 GLU C 452 " model vdw 2.560 3.040 nonbonded pdb=" OH TYR A 435 " pdb=" OE2 GLU B 452 " model vdw 2.563 3.040 nonbonded pdb=" OH TYR D 435 " pdb=" OE2 GLU A 452 " model vdw 2.564 3.040 nonbonded pdb=" OG SER D 419 " pdb=" NZ LYS A 442 " model vdw 2.566 3.120 nonbonded pdb=" OG SER B 419 " pdb=" NZ LYS C 442 " model vdw 2.567 3.120 ... (remaining 114949 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.170 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.630 Check model and map are aligned: 0.110 Set scattering table: 0.140 Process input model: 39.490 Find NCS groups from input model: 0.570 Set up NCS constraints: 0.070 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:10.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 53.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7618 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 : 0.015 0.202 15192 Z= 0.945 Angle : 1.750 11.508 20580 Z= 1.175 Chirality : 0.087 0.369 2276 Planarity : 0.014 0.126 2604 Dihedral : 13.195 108.815 5236 Min Nonbonded Distance : 2.560 Molprobity Statistics. All-atom Clashscore : 2.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 0.00 % Allowed : 3.27 % Favored : 96.73 % Cbeta Deviations : 0.22 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.19), residues: 1920 helix: -0.54 (0.13), residues: 1284 sheet: -1.61 (0.56), residues: 64 loop : 0.72 (0.28), residues: 572 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.185 0.023 TRP B 281 HIS 0.009 0.003 HIS B 437 PHE 0.047 0.008 PHE B 186 TYR 0.115 0.016 TYR A 347 ARG 0.010 0.002 ARG C 428 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 372 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 372 time to evaluate : 1.468 Fit side-chains REVERT: D 101 MET cc_start: 0.7005 (mmt) cc_final: 0.6574 (mtt) REVERT: D 121 GLU cc_start: 0.6631 (mt-10) cc_final: 0.6330 (mm-30) REVERT: D 189 ASP cc_start: 0.8439 (t70) cc_final: 0.8148 (t70) REVERT: D 287 MET cc_start: 0.6484 (mmm) cc_final: 0.5992 (mpp) REVERT: D 343 LYS cc_start: 0.8112 (mtpt) cc_final: 0.7744 (mtmm) REVERT: D 408 GLN cc_start: 0.7349 (mm-40) cc_final: 0.6909 (mp10) REVERT: D 412 LYS cc_start: 0.7397 (mttm) cc_final: 0.6842 (mttp) REVERT: D 429 GLN cc_start: 0.7356 (mm-40) cc_final: 0.6863 (mm110) REVERT: D 433 ASP cc_start: 0.7567 (t70) cc_final: 0.7042 (m-30) REVERT: D 451 ASN cc_start: 0.8147 (m-40) cc_final: 0.7828 (m110) REVERT: D 460 GLU cc_start: 0.8124 (tt0) cc_final: 0.7753 (tt0) REVERT: A 101 MET cc_start: 0.6956 (mmt) cc_final: 0.6510 (mtt) REVERT: A 121 GLU cc_start: 0.6648 (mt-10) cc_final: 0.6307 (mm-30) REVERT: A 189 ASP cc_start: 0.8441 (t70) cc_final: 0.8115 (t70) REVERT: A 238 ILE cc_start: 0.7331 (tp) cc_final: 0.7126 (pp) REVERT: A 287 MET cc_start: 0.6397 (mmm) cc_final: 0.5950 (mpp) REVERT: A 343 LYS cc_start: 0.8130 (mtpt) cc_final: 0.7780 (mtmm) REVERT: A 401 ASP cc_start: 0.6359 (p0) cc_final: 0.6133 (m-30) REVERT: A 408 GLN cc_start: 0.7324 (mm-40) cc_final: 0.6864 (mp10) REVERT: A 412 LYS cc_start: 0.7409 (mttm) cc_final: 0.6861 (mttp) REVERT: A 429 GLN cc_start: 0.7406 (mm-40) cc_final: 0.6836 (mm110) REVERT: A 433 ASP cc_start: 0.7515 (t70) cc_final: 0.6950 (m-30) REVERT: A 448 ASN cc_start: 0.7688 (t160) cc_final: 0.7419 (m110) REVERT: A 451 ASN cc_start: 0.8199 (m-40) cc_final: 0.7916 (m110) REVERT: A 460 GLU cc_start: 0.8128 (tt0) cc_final: 0.7848 (tt0) REVERT: B 101 MET cc_start: 0.7050 (mmt) cc_final: 0.6574 (mtt) REVERT: B 121 GLU cc_start: 0.6633 (mt-10) cc_final: 0.6296 (mm-30) REVERT: B 189 ASP cc_start: 0.8407 (t70) cc_final: 0.8119 (t70) REVERT: B 238 ILE cc_start: 0.7336 (tp) cc_final: 0.7113 (pp) REVERT: B 287 MET cc_start: 0.6526 (mmm) cc_final: 0.6068 (mpp) REVERT: B 343 LYS cc_start: 0.8136 (mtpt) cc_final: 0.7773 (mtmm) REVERT: B 408 GLN cc_start: 0.7357 (mm-40) cc_final: 0.6919 (mp10) REVERT: B 412 LYS cc_start: 0.7414 (mttm) cc_final: 0.6898 (mttp) REVERT: B 429 GLN cc_start: 0.7413 (mm-40) cc_final: 0.6923 (mm110) REVERT: B 433 ASP cc_start: 0.7511 (t70) cc_final: 0.6919 (m-30) REVERT: B 448 ASN cc_start: 0.7673 (t160) cc_final: 0.7386 (m110) REVERT: B 451 ASN cc_start: 0.8146 (m-40) cc_final: 0.7819 (m-40) REVERT: B 460 GLU cc_start: 0.8066 (tt0) cc_final: 0.7767 (tt0) REVERT: C 101 MET cc_start: 0.6985 (mmt) cc_final: 0.6549 (mtt) REVERT: C 121 GLU cc_start: 0.6594 (mt-10) cc_final: 0.6266 (mm-30) REVERT: C 189 ASP cc_start: 0.8433 (t70) cc_final: 0.8208 (t70) REVERT: C 287 MET cc_start: 0.6515 (mmm) cc_final: 0.6017 (mpp) REVERT: C 343 LYS cc_start: 0.8110 (mtpt) cc_final: 0.7764 (mtmm) REVERT: C 408 GLN cc_start: 0.7357 (mm-40) cc_final: 0.6935 (mp10) REVERT: C 412 LYS cc_start: 0.7471 (mttm) cc_final: 0.6934 (mttp) REVERT: C 429 GLN cc_start: 0.7373 (mm-40) cc_final: 0.6872 (mm110) REVERT: C 433 ASP cc_start: 0.7589 (t70) cc_final: 0.6990 (m-30) REVERT: C 451 ASN cc_start: 0.8174 (m-40) cc_final: 0.7864 (m110) REVERT: C 460 GLU cc_start: 0.8151 (tt0) cc_final: 0.7866 (tt0) outliers start: 0 outliers final: 0 residues processed: 372 average time/residue: 1.2331 time to fit residues: 504.6876 Evaluate side-chains 244 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 244 time to evaluate : 1.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 162 optimal weight: 0.0770 chunk 145 optimal weight: 5.9990 chunk 80 optimal weight: 2.9990 chunk 49 optimal weight: 5.9990 chunk 98 optimal weight: 0.9980 chunk 77 optimal weight: 2.9990 chunk 150 optimal weight: 0.7980 chunk 58 optimal weight: 1.9990 chunk 91 optimal weight: 1.9990 chunk 112 optimal weight: 0.9990 chunk 174 optimal weight: 1.9990 overall best weight: 0.9742 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 117 GLN D 344 GLN A 344 GLN A 448 ASN B 344 GLN B 448 ASN C 344 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7577 moved from start: 0.2233 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 15192 Z= 0.210 Angle : 0.545 5.542 20580 Z= 0.297 Chirality : 0.043 0.133 2276 Planarity : 0.004 0.036 2604 Dihedral : 9.825 76.056 2292 Min Nonbonded Distance : 2.573 Molprobity Statistics. All-atom Clashscore : 3.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.94 % Favored : 99.06 % Rotamer: Outliers : 1.64 % Allowed : 10.19 % Favored : 88.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.32 (0.19), residues: 1920 helix: 1.09 (0.14), residues: 1312 sheet: 0.10 (0.48), residues: 112 loop : 0.84 (0.30), residues: 496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP D 281 HIS 0.006 0.001 HIS A 437 PHE 0.016 0.001 PHE B 514 TYR 0.014 0.002 TYR D 289 ARG 0.008 0.001 ARG D 504 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 273 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 251 time to evaluate : 1.609 Fit side-chains REVERT: D 101 MET cc_start: 0.7095 (mmt) cc_final: 0.6625 (mtt) REVERT: D 191 ILE cc_start: 0.7665 (pp) cc_final: 0.7431 (mt) REVERT: D 238 ILE cc_start: 0.7093 (tp) cc_final: 0.6681 (tp) REVERT: D 260 THR cc_start: 0.7845 (m) cc_final: 0.7630 (t) REVERT: D 283 GLU cc_start: 0.6784 (mt-10) cc_final: 0.6133 (mm-30) REVERT: D 401 ASP cc_start: 0.6576 (p0) cc_final: 0.6312 (t0) REVERT: D 429 GLN cc_start: 0.7461 (mm-40) cc_final: 0.6773 (mm-40) REVERT: D 433 ASP cc_start: 0.7056 (t70) cc_final: 0.6830 (m-30) REVERT: D 448 ASN cc_start: 0.8105 (m-40) cc_final: 0.7748 (m-40) REVERT: D 451 ASN cc_start: 0.8260 (m-40) cc_final: 0.7958 (m-40) REVERT: D 460 GLU cc_start: 0.7920 (tt0) cc_final: 0.7428 (pt0) REVERT: D 494 GLU cc_start: 0.8324 (OUTLIER) cc_final: 0.7976 (mt-10) REVERT: A 101 MET cc_start: 0.7098 (mmt) cc_final: 0.6638 (mtt) REVERT: A 283 GLU cc_start: 0.6820 (mt-10) cc_final: 0.6203 (mm-30) REVERT: A 398 GLN cc_start: 0.8243 (mt0) cc_final: 0.8001 (mt0) REVERT: A 401 ASP cc_start: 0.6596 (p0) cc_final: 0.6342 (t0) REVERT: A 408 GLN cc_start: 0.7282 (mm-40) cc_final: 0.7032 (mm-40) REVERT: A 429 GLN cc_start: 0.7304 (mm-40) cc_final: 0.6888 (mm110) REVERT: A 448 ASN cc_start: 0.7546 (t0) cc_final: 0.7299 (m110) REVERT: A 451 ASN cc_start: 0.8250 (m-40) cc_final: 0.7871 (m-40) REVERT: A 460 GLU cc_start: 0.7939 (tt0) cc_final: 0.7349 (pt0) REVERT: A 494 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7863 (mt-10) REVERT: A 554 ARG cc_start: 0.8373 (ptm-80) cc_final: 0.8111 (ptm160) REVERT: B 101 MET cc_start: 0.7196 (mmt) cc_final: 0.6719 (mtt) REVERT: B 283 GLU cc_start: 0.6837 (mt-10) cc_final: 0.6207 (mm-30) REVERT: B 408 GLN cc_start: 0.7277 (mm-40) cc_final: 0.7046 (mm-40) REVERT: B 429 GLN cc_start: 0.7326 (mm-40) cc_final: 0.6696 (mm-40) REVERT: B 433 ASP cc_start: 0.7091 (t70) cc_final: 0.6849 (m-30) REVERT: B 448 ASN cc_start: 0.7547 (t0) cc_final: 0.7281 (m110) REVERT: B 451 ASN cc_start: 0.8208 (m-40) cc_final: 0.7838 (m-40) REVERT: B 460 GLU cc_start: 0.7920 (tt0) cc_final: 0.7290 (pt0) REVERT: B 494 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7875 (mt-10) REVERT: C 101 MET cc_start: 0.7097 (mmt) cc_final: 0.6621 (mtt) REVERT: C 238 ILE cc_start: 0.7127 (tp) cc_final: 0.6698 (tp) REVERT: C 256 ILE cc_start: 0.7938 (OUTLIER) cc_final: 0.7546 (mm) REVERT: C 283 GLU cc_start: 0.6815 (mt-10) cc_final: 0.6140 (mm-30) REVERT: C 408 GLN cc_start: 0.7313 (mm-40) cc_final: 0.7106 (mm-40) REVERT: C 429 GLN cc_start: 0.7337 (mm-40) cc_final: 0.6706 (mm-40) REVERT: C 433 ASP cc_start: 0.7035 (t70) cc_final: 0.6792 (m-30) REVERT: C 448 ASN cc_start: 0.8132 (m-40) cc_final: 0.7764 (m-40) REVERT: C 451 ASN cc_start: 0.8307 (m-40) cc_final: 0.8029 (m-40) REVERT: C 460 GLU cc_start: 0.7921 (tt0) cc_final: 0.7316 (pt0) REVERT: C 494 GLU cc_start: 0.8316 (OUTLIER) cc_final: 0.7904 (mt-10) outliers start: 22 outliers final: 4 residues processed: 264 average time/residue: 1.1214 time to fit residues: 328.4835 Evaluate side-chains 243 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 234 time to evaluate : 1.588 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 199 VAL Chi-restraints excluded: chain D residue 494 GLU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 494 GLU Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 494 GLU Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 256 ILE Chi-restraints excluded: chain C residue 494 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 96 optimal weight: 20.0000 chunk 54 optimal weight: 0.8980 chunk 145 optimal weight: 7.9990 chunk 118 optimal weight: 1.9990 chunk 48 optimal weight: 20.0000 chunk 174 optimal weight: 0.6980 chunk 188 optimal weight: 40.0000 chunk 155 optimal weight: 6.9990 chunk 173 optimal weight: 0.5980 chunk 59 optimal weight: 10.0000 chunk 140 optimal weight: 1.9990 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 398 GLN B 398 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7611 moved from start: 0.2703 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 15192 Z= 0.229 Angle : 0.514 5.506 20580 Z= 0.276 Chirality : 0.042 0.145 2276 Planarity : 0.004 0.049 2604 Dihedral : 8.818 66.246 2292 Min Nonbonded Distance : 2.627 Molprobity Statistics. All-atom Clashscore : 3.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.35 % Favored : 98.65 % Rotamer: Outliers : 1.12 % Allowed : 12.28 % Favored : 86.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.74 (0.19), residues: 1920 helix: 1.43 (0.14), residues: 1316 sheet: 0.03 (0.56), residues: 88 loop : 0.92 (0.28), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP D 281 HIS 0.004 0.002 HIS A 437 PHE 0.015 0.001 PHE C 186 TYR 0.015 0.002 TYR A 347 ARG 0.006 0.001 ARG D 504 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 260 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 245 time to evaluate : 1.590 Fit side-chains REVERT: D 101 MET cc_start: 0.7034 (mmt) cc_final: 0.6591 (mtt) REVERT: D 238 ILE cc_start: 0.7221 (tp) cc_final: 0.6800 (tp) REVERT: D 260 THR cc_start: 0.7902 (m) cc_final: 0.7626 (t) REVERT: D 283 GLU cc_start: 0.6832 (mt-10) cc_final: 0.6156 (mm-30) REVERT: D 429 GLN cc_start: 0.7422 (mm-40) cc_final: 0.6905 (tp40) REVERT: D 433 ASP cc_start: 0.7178 (t70) cc_final: 0.6835 (m-30) REVERT: D 448 ASN cc_start: 0.8165 (m-40) cc_final: 0.7822 (m-40) REVERT: D 451 ASN cc_start: 0.8311 (m-40) cc_final: 0.7991 (m-40) REVERT: D 460 GLU cc_start: 0.7907 (tt0) cc_final: 0.7316 (pt0) REVERT: D 494 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.7966 (mt-10) REVERT: A 101 MET cc_start: 0.7069 (mmt) cc_final: 0.6604 (mtt) REVERT: A 283 GLU cc_start: 0.6841 (mt-10) cc_final: 0.6218 (mm-30) REVERT: A 408 GLN cc_start: 0.7285 (mm-40) cc_final: 0.6998 (mm-40) REVERT: A 448 ASN cc_start: 0.7543 (t0) cc_final: 0.7293 (m110) REVERT: A 451 ASN cc_start: 0.8287 (m-40) cc_final: 0.7967 (m-40) REVERT: A 460 GLU cc_start: 0.7936 (tt0) cc_final: 0.7278 (pt0) REVERT: A 494 GLU cc_start: 0.8299 (OUTLIER) cc_final: 0.7903 (mt-10) REVERT: A 554 ARG cc_start: 0.8423 (ptm-80) cc_final: 0.8106 (ptm160) REVERT: B 101 MET cc_start: 0.7114 (mmt) cc_final: 0.6657 (mtt) REVERT: B 238 ILE cc_start: 0.7285 (tp) cc_final: 0.6848 (tp) REVERT: B 283 GLU cc_start: 0.6893 (mt-10) cc_final: 0.6255 (mm-30) REVERT: B 408 GLN cc_start: 0.7276 (mm-40) cc_final: 0.6995 (mm-40) REVERT: B 429 GLN cc_start: 0.7451 (mm-40) cc_final: 0.6947 (tp40) REVERT: B 433 ASP cc_start: 0.7109 (t70) cc_final: 0.6762 (m-30) REVERT: B 448 ASN cc_start: 0.7545 (t0) cc_final: 0.7279 (m110) REVERT: B 451 ASN cc_start: 0.8260 (m-40) cc_final: 0.7963 (m-40) REVERT: B 460 GLU cc_start: 0.7961 (tt0) cc_final: 0.7262 (pt0) REVERT: B 484 VAL cc_start: 0.7596 (t) cc_final: 0.7378 (t) REVERT: B 494 GLU cc_start: 0.8320 (OUTLIER) cc_final: 0.7914 (mt-10) REVERT: C 101 MET cc_start: 0.7030 (mmt) cc_final: 0.6584 (mtt) REVERT: C 238 ILE cc_start: 0.7262 (tp) cc_final: 0.6855 (tp) REVERT: C 283 GLU cc_start: 0.6874 (mt-10) cc_final: 0.6210 (mm-30) REVERT: C 408 GLN cc_start: 0.7312 (mm-40) cc_final: 0.7061 (mm-40) REVERT: C 429 GLN cc_start: 0.7432 (mm-40) cc_final: 0.6943 (tp40) REVERT: C 433 ASP cc_start: 0.7146 (t70) cc_final: 0.6786 (m-30) REVERT: C 448 ASN cc_start: 0.8128 (m-40) cc_final: 0.7788 (m-40) REVERT: C 451 ASN cc_start: 0.8300 (m-40) cc_final: 0.7986 (m-40) REVERT: C 460 GLU cc_start: 0.7948 (tt0) cc_final: 0.7277 (pt0) REVERT: C 494 GLU cc_start: 0.8365 (OUTLIER) cc_final: 0.7959 (mt-10) outliers start: 15 outliers final: 8 residues processed: 254 average time/residue: 1.1782 time to fit residues: 331.3212 Evaluate side-chains 223 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 211 time to evaluate : 1.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 199 VAL Chi-restraints excluded: chain D residue 494 GLU Chi-restraints excluded: chain A residue 176 ILE Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 494 GLU Chi-restraints excluded: chain B residue 176 ILE Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 401 ASP Chi-restraints excluded: chain B residue 494 GLU Chi-restraints excluded: chain C residue 176 ILE Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 494 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 172 optimal weight: 1.9990 chunk 131 optimal weight: 0.7980 chunk 90 optimal weight: 4.9990 chunk 19 optimal weight: 0.9980 chunk 83 optimal weight: 2.9990 chunk 117 optimal weight: 0.7980 chunk 175 optimal weight: 0.4980 chunk 185 optimal weight: 4.9990 chunk 91 optimal weight: 0.9980 chunk 166 optimal weight: 2.9990 chunk 50 optimal weight: 4.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7595 moved from start: 0.3024 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 15192 Z= 0.174 Angle : 0.465 5.041 20580 Z= 0.249 Chirality : 0.041 0.146 2276 Planarity : 0.004 0.036 2604 Dihedral : 8.176 59.366 2292 Min Nonbonded Distance : 2.633 Molprobity Statistics. All-atom Clashscore : 3.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.15 % Favored : 98.85 % Rotamer: Outliers : 1.26 % Allowed : 14.51 % Favored : 84.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.01 (0.20), residues: 1920 helix: 1.65 (0.15), residues: 1320 sheet: 0.09 (0.57), residues: 88 loop : 0.98 (0.28), residues: 512 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP D 281 HIS 0.003 0.001 HIS A 437 PHE 0.012 0.001 PHE A 186 TYR 0.015 0.001 TYR D 411 ARG 0.010 0.001 ARG A 504 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 224 time to evaluate : 1.661 Fit side-chains REVERT: D 101 MET cc_start: 0.7002 (mmt) cc_final: 0.6567 (mtt) REVERT: D 260 THR cc_start: 0.7897 (m) cc_final: 0.7616 (t) REVERT: D 283 GLU cc_start: 0.6840 (mt-10) cc_final: 0.6200 (mm-30) REVERT: D 429 GLN cc_start: 0.7471 (mm-40) cc_final: 0.6939 (tp40) REVERT: D 433 ASP cc_start: 0.7180 (t70) cc_final: 0.6838 (m-30) REVERT: D 448 ASN cc_start: 0.8128 (m-40) cc_final: 0.7806 (m-40) REVERT: D 451 ASN cc_start: 0.8254 (m-40) cc_final: 0.7956 (m-40) REVERT: D 460 GLU cc_start: 0.7938 (tt0) cc_final: 0.7304 (pt0) REVERT: D 494 GLU cc_start: 0.8381 (OUTLIER) cc_final: 0.7972 (mt-10) REVERT: A 101 MET cc_start: 0.7093 (mmt) cc_final: 0.6632 (mtt) REVERT: A 283 GLU cc_start: 0.6845 (mt-10) cc_final: 0.6210 (mm-30) REVERT: A 408 GLN cc_start: 0.7368 (mm-40) cc_final: 0.7062 (mm-40) REVERT: A 448 ASN cc_start: 0.7514 (t0) cc_final: 0.7263 (m110) REVERT: A 451 ASN cc_start: 0.8257 (m-40) cc_final: 0.7943 (m-40) REVERT: A 460 GLU cc_start: 0.7933 (tt0) cc_final: 0.7270 (pt0) REVERT: A 494 GLU cc_start: 0.8308 (OUTLIER) cc_final: 0.7872 (mt-10) REVERT: B 101 MET cc_start: 0.7072 (mmt) cc_final: 0.6624 (mtt) REVERT: B 238 ILE cc_start: 0.7301 (tp) cc_final: 0.6864 (tp) REVERT: B 283 GLU cc_start: 0.6845 (mt-10) cc_final: 0.6212 (mm-30) REVERT: B 408 GLN cc_start: 0.7313 (mm-40) cc_final: 0.6995 (mm-40) REVERT: B 429 GLN cc_start: 0.7473 (mm-40) cc_final: 0.7001 (tp40) REVERT: B 433 ASP cc_start: 0.7227 (t70) cc_final: 0.6876 (m-30) REVERT: B 448 ASN cc_start: 0.7510 (t0) cc_final: 0.7257 (m110) REVERT: B 451 ASN cc_start: 0.8263 (m-40) cc_final: 0.7952 (m-40) REVERT: B 460 GLU cc_start: 0.7916 (tt0) cc_final: 0.7235 (pt0) REVERT: B 484 VAL cc_start: 0.7560 (t) cc_final: 0.7344 (t) REVERT: B 487 MET cc_start: 0.8076 (OUTLIER) cc_final: 0.7332 (ttm) REVERT: B 494 GLU cc_start: 0.8321 (OUTLIER) cc_final: 0.7916 (mt-10) REVERT: C 101 MET cc_start: 0.7009 (mmt) cc_final: 0.6573 (mtt) REVERT: C 238 ILE cc_start: 0.7303 (tp) cc_final: 0.6907 (tp) REVERT: C 283 GLU cc_start: 0.6845 (mt-10) cc_final: 0.6210 (mm-30) REVERT: C 408 GLN cc_start: 0.7342 (mm-40) cc_final: 0.7055 (mm-40) REVERT: C 429 GLN cc_start: 0.7435 (mm-40) cc_final: 0.6965 (tp40) REVERT: C 433 ASP cc_start: 0.7180 (t70) cc_final: 0.6843 (m-30) REVERT: C 448 ASN cc_start: 0.8091 (m-40) cc_final: 0.7763 (m-40) REVERT: C 451 ASN cc_start: 0.8257 (m-40) cc_final: 0.7921 (m-40) REVERT: C 460 GLU cc_start: 0.7932 (tt0) cc_final: 0.7250 (pt0) REVERT: C 494 GLU cc_start: 0.8385 (OUTLIER) cc_final: 0.7920 (mt-10) outliers start: 17 outliers final: 6 residues processed: 236 average time/residue: 1.1579 time to fit residues: 303.0419 Evaluate side-chains 217 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 206 time to evaluate : 1.639 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 199 VAL Chi-restraints excluded: chain D residue 494 GLU Chi-restraints excluded: chain A residue 176 ILE Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 494 GLU Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 401 ASP Chi-restraints excluded: chain B residue 487 MET Chi-restraints excluded: chain B residue 494 GLU Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 494 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 154 optimal weight: 7.9990 chunk 105 optimal weight: 0.9990 chunk 2 optimal weight: 0.9990 chunk 138 optimal weight: 9.9990 chunk 76 optimal weight: 2.9990 chunk 158 optimal weight: 7.9990 chunk 128 optimal weight: 0.6980 chunk 0 optimal weight: 20.0000 chunk 94 optimal weight: 7.9990 chunk 166 optimal weight: 2.9990 chunk 46 optimal weight: 6.9990 overall best weight: 1.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 103 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7638 moved from start: 0.3139 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 15192 Z= 0.299 Angle : 0.527 5.492 20580 Z= 0.278 Chirality : 0.043 0.151 2276 Planarity : 0.004 0.047 2604 Dihedral : 8.439 61.366 2292 Min Nonbonded Distance : 2.623 Molprobity Statistics. All-atom Clashscore : 4.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 1.64 % Allowed : 14.73 % Favored : 83.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.79 (0.20), residues: 1920 helix: 1.52 (0.14), residues: 1324 sheet: 0.09 (0.57), residues: 88 loop : 0.76 (0.28), residues: 508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP C 281 HIS 0.004 0.001 HIS A 437 PHE 0.021 0.002 PHE D 186 TYR 0.018 0.002 TYR C 411 ARG 0.009 0.001 ARG A 504 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 244 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 222 time to evaluate : 1.949 Fit side-chains REVERT: D 101 MET cc_start: 0.6915 (mmt) cc_final: 0.6507 (mtt) REVERT: D 283 GLU cc_start: 0.6931 (mt-10) cc_final: 0.6284 (mm-30) REVERT: D 401 ASP cc_start: 0.7552 (OUTLIER) cc_final: 0.7331 (m-30) REVERT: D 429 GLN cc_start: 0.7430 (mm-40) cc_final: 0.6961 (tp40) REVERT: D 433 ASP cc_start: 0.7346 (t70) cc_final: 0.7122 (m-30) REVERT: D 448 ASN cc_start: 0.8128 (m-40) cc_final: 0.7763 (m-40) REVERT: D 494 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7990 (mt-10) REVERT: A 101 MET cc_start: 0.7000 (mmt) cc_final: 0.6555 (mtt) REVERT: A 283 GLU cc_start: 0.6888 (mt-10) cc_final: 0.6276 (mm-30) REVERT: A 401 ASP cc_start: 0.7587 (OUTLIER) cc_final: 0.7381 (m-30) REVERT: A 448 ASN cc_start: 0.7518 (t0) cc_final: 0.7276 (m110) REVERT: A 451 ASN cc_start: 0.8280 (m-40) cc_final: 0.7964 (m110) REVERT: A 494 GLU cc_start: 0.8386 (OUTLIER) cc_final: 0.7963 (mt-10) REVERT: B 101 MET cc_start: 0.6969 (mmt) cc_final: 0.6528 (mtt) REVERT: B 283 GLU cc_start: 0.6904 (mt-10) cc_final: 0.6274 (mm-30) REVERT: B 429 GLN cc_start: 0.7454 (mm-40) cc_final: 0.7021 (tp40) REVERT: B 433 ASP cc_start: 0.7391 (t70) cc_final: 0.7158 (m-30) REVERT: B 448 ASN cc_start: 0.7461 (t0) cc_final: 0.7233 (m110) REVERT: B 451 ASN cc_start: 0.8280 (m-40) cc_final: 0.7968 (m110) REVERT: B 484 VAL cc_start: 0.7615 (t) cc_final: 0.7396 (t) REVERT: B 487 MET cc_start: 0.8157 (OUTLIER) cc_final: 0.7525 (ttm) REVERT: B 494 GLU cc_start: 0.8408 (OUTLIER) cc_final: 0.7993 (mt-10) REVERT: C 101 MET cc_start: 0.6949 (mmt) cc_final: 0.6530 (mtt) REVERT: C 238 ILE cc_start: 0.7312 (tp) cc_final: 0.6906 (tp) REVERT: C 283 GLU cc_start: 0.6927 (mt-10) cc_final: 0.6284 (mm-30) REVERT: C 401 ASP cc_start: 0.7576 (OUTLIER) cc_final: 0.7362 (m-30) REVERT: C 429 GLN cc_start: 0.7421 (mm-40) cc_final: 0.6979 (tp40) REVERT: C 433 ASP cc_start: 0.7375 (t70) cc_final: 0.7135 (m-30) REVERT: C 448 ASN cc_start: 0.8104 (m-40) cc_final: 0.7750 (m-40) REVERT: C 487 MET cc_start: 0.8156 (OUTLIER) cc_final: 0.7429 (ttm) REVERT: C 494 GLU cc_start: 0.8408 (OUTLIER) cc_final: 0.7991 (mt-10) outliers start: 22 outliers final: 7 residues processed: 237 average time/residue: 1.1893 time to fit residues: 312.1689 Evaluate side-chains 224 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 208 time to evaluate : 1.637 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 199 VAL Chi-restraints excluded: chain D residue 321 LEU Chi-restraints excluded: chain D residue 401 ASP Chi-restraints excluded: chain D residue 494 GLU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 401 ASP Chi-restraints excluded: chain A residue 494 GLU Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 487 MET Chi-restraints excluded: chain B residue 494 GLU Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 401 ASP Chi-restraints excluded: chain C residue 419 SER Chi-restraints excluded: chain C residue 459 GLU Chi-restraints excluded: chain C residue 487 MET Chi-restraints excluded: chain C residue 494 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 62 optimal weight: 3.9990 chunk 167 optimal weight: 4.9990 chunk 36 optimal weight: 5.9990 chunk 108 optimal weight: 2.9990 chunk 45 optimal weight: 3.9990 chunk 185 optimal weight: 0.8980 chunk 154 optimal weight: 5.9990 chunk 86 optimal weight: 0.0980 chunk 15 optimal weight: 3.9990 chunk 61 optimal weight: 0.9990 chunk 97 optimal weight: 4.9990 overall best weight: 1.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 408 GLN B 408 GLN C 408 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7644 moved from start: 0.3267 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 15192 Z= 0.302 Angle : 0.528 5.539 20580 Z= 0.279 Chirality : 0.043 0.147 2276 Planarity : 0.004 0.046 2604 Dihedral : 8.563 58.405 2292 Min Nonbonded Distance : 2.619 Molprobity Statistics. All-atom Clashscore : 5.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 2.08 % Allowed : 14.81 % Favored : 83.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.69 (0.20), residues: 1920 helix: 1.46 (0.15), residues: 1324 sheet: 0.16 (0.58), residues: 88 loop : 0.63 (0.29), residues: 508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP B 281 HIS 0.004 0.001 HIS A 437 PHE 0.018 0.002 PHE A 186 TYR 0.017 0.002 TYR A 411 ARG 0.007 0.001 ARG B 504 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 211 time to evaluate : 1.697 Fit side-chains REVERT: D 101 MET cc_start: 0.6955 (mmt) cc_final: 0.6542 (mtt) REVERT: D 283 GLU cc_start: 0.6918 (mt-10) cc_final: 0.6280 (mm-30) REVERT: D 429 GLN cc_start: 0.7396 (mm-40) cc_final: 0.6928 (tp40) REVERT: D 433 ASP cc_start: 0.7277 (t70) cc_final: 0.6787 (m-30) REVERT: D 448 ASN cc_start: 0.8099 (m-40) cc_final: 0.7728 (m-40) REVERT: D 494 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.7995 (mt-10) REVERT: D 504 ARG cc_start: 0.7683 (mmt90) cc_final: 0.7465 (mtt-85) REVERT: A 101 MET cc_start: 0.6975 (mmt) cc_final: 0.6544 (mtt) REVERT: A 283 GLU cc_start: 0.6914 (mt-10) cc_final: 0.6277 (mm-30) REVERT: A 448 ASN cc_start: 0.7527 (t0) cc_final: 0.7283 (m110) REVERT: A 451 ASN cc_start: 0.8291 (m-40) cc_final: 0.8009 (m-40) REVERT: A 494 GLU cc_start: 0.8387 (OUTLIER) cc_final: 0.7960 (mt-10) REVERT: B 101 MET cc_start: 0.6980 (mmt) cc_final: 0.6542 (mtt) REVERT: B 283 GLU cc_start: 0.6918 (mt-10) cc_final: 0.6289 (mm-30) REVERT: B 429 GLN cc_start: 0.7407 (mm-40) cc_final: 0.6980 (tp40) REVERT: B 433 ASP cc_start: 0.7287 (t70) cc_final: 0.6797 (m-30) REVERT: B 448 ASN cc_start: 0.7466 (t0) cc_final: 0.7222 (m110) REVERT: B 451 ASN cc_start: 0.8289 (m-40) cc_final: 0.8013 (m-40) REVERT: B 484 VAL cc_start: 0.7629 (t) cc_final: 0.7402 (t) REVERT: B 487 MET cc_start: 0.8193 (OUTLIER) cc_final: 0.7678 (ttm) REVERT: B 494 GLU cc_start: 0.8412 (OUTLIER) cc_final: 0.7990 (mt-10) REVERT: C 101 MET cc_start: 0.6947 (mmt) cc_final: 0.6544 (mtt) REVERT: C 238 ILE cc_start: 0.7326 (tp) cc_final: 0.6906 (tp) REVERT: C 283 GLU cc_start: 0.6919 (mt-10) cc_final: 0.6293 (mm-30) REVERT: C 401 ASP cc_start: 0.7635 (OUTLIER) cc_final: 0.7421 (m-30) REVERT: C 429 GLN cc_start: 0.7392 (mm-40) cc_final: 0.6924 (tp40) REVERT: C 433 ASP cc_start: 0.7285 (t70) cc_final: 0.6790 (m-30) REVERT: C 448 ASN cc_start: 0.8099 (m-40) cc_final: 0.7739 (m-40) REVERT: C 487 MET cc_start: 0.8219 (OUTLIER) cc_final: 0.7572 (ttm) REVERT: C 494 GLU cc_start: 0.8407 (OUTLIER) cc_final: 0.7989 (mt-10) outliers start: 28 outliers final: 9 residues processed: 229 average time/residue: 1.0104 time to fit residues: 257.9076 Evaluate side-chains 219 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 203 time to evaluate : 1.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 199 VAL Chi-restraints excluded: chain D residue 321 LEU Chi-restraints excluded: chain D residue 459 GLU Chi-restraints excluded: chain D residue 494 GLU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 459 GLU Chi-restraints excluded: chain A residue 494 GLU Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 459 GLU Chi-restraints excluded: chain B residue 487 MET Chi-restraints excluded: chain B residue 494 GLU Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 401 ASP Chi-restraints excluded: chain C residue 459 GLU Chi-restraints excluded: chain C residue 487 MET Chi-restraints excluded: chain C residue 494 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 179 optimal weight: 2.9990 chunk 20 optimal weight: 0.6980 chunk 105 optimal weight: 0.7980 chunk 135 optimal weight: 4.9990 chunk 156 optimal weight: 1.9990 chunk 103 optimal weight: 1.9990 chunk 185 optimal weight: 0.9990 chunk 115 optimal weight: 2.9990 chunk 112 optimal weight: 1.9990 chunk 85 optimal weight: 20.0000 chunk 114 optimal weight: 0.0060 overall best weight: 0.9000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 103 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7611 moved from start: 0.3379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 15192 Z= 0.184 Angle : 0.465 5.668 20580 Z= 0.247 Chirality : 0.040 0.137 2276 Planarity : 0.003 0.035 2604 Dihedral : 7.927 56.702 2292 Min Nonbonded Distance : 2.628 Molprobity Statistics. All-atom Clashscore : 5.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.77 % Favored : 98.23 % Rotamer: Outliers : 1.26 % Allowed : 15.62 % Favored : 83.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.01 (0.20), residues: 1920 helix: 1.69 (0.15), residues: 1324 sheet: 2.25 (0.67), residues: 48 loop : 0.52 (0.28), residues: 548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 281 HIS 0.004 0.001 HIS A 437 PHE 0.010 0.001 PHE B 186 TYR 0.016 0.001 TYR B 411 ARG 0.008 0.000 ARG B 504 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 218 time to evaluate : 2.022 Fit side-chains REVERT: D 101 MET cc_start: 0.6926 (mmt) cc_final: 0.6531 (mtt) REVERT: D 238 ILE cc_start: 0.7426 (tp) cc_final: 0.7010 (tp) REVERT: D 283 GLU cc_start: 0.6854 (mt-10) cc_final: 0.6202 (mm-30) REVERT: D 429 GLN cc_start: 0.7413 (mm-40) cc_final: 0.6933 (tp40) REVERT: D 433 ASP cc_start: 0.7290 (t70) cc_final: 0.6864 (m-30) REVERT: D 448 ASN cc_start: 0.8077 (m-40) cc_final: 0.7731 (m-40) REVERT: D 451 ASN cc_start: 0.8268 (m-40) cc_final: 0.7965 (m-40) REVERT: A 101 MET cc_start: 0.6951 (mmt) cc_final: 0.6529 (mtt) REVERT: A 283 GLU cc_start: 0.6852 (mt-10) cc_final: 0.6210 (mm-30) REVERT: A 448 ASN cc_start: 0.7443 (t0) cc_final: 0.7215 (m110) REVERT: A 451 ASN cc_start: 0.8262 (m-40) cc_final: 0.7981 (m-40) REVERT: B 101 MET cc_start: 0.6951 (mmt) cc_final: 0.6534 (mtt) REVERT: B 283 GLU cc_start: 0.6850 (mt-10) cc_final: 0.6215 (mm-30) REVERT: B 429 GLN cc_start: 0.7417 (mm-40) cc_final: 0.6920 (tp40) REVERT: B 433 ASP cc_start: 0.7308 (t70) cc_final: 0.6873 (m-30) REVERT: B 448 ASN cc_start: 0.7439 (t0) cc_final: 0.7208 (m110) REVERT: B 451 ASN cc_start: 0.8262 (m-40) cc_final: 0.7983 (m-40) REVERT: B 484 VAL cc_start: 0.7579 (t) cc_final: 0.7344 (t) REVERT: B 487 MET cc_start: 0.8174 (OUTLIER) cc_final: 0.7570 (ttm) REVERT: C 101 MET cc_start: 0.6926 (mmt) cc_final: 0.6530 (mtt) REVERT: C 238 ILE cc_start: 0.7437 (tp) cc_final: 0.7021 (tp) REVERT: C 283 GLU cc_start: 0.6855 (mt-10) cc_final: 0.6214 (mm-30) REVERT: C 401 ASP cc_start: 0.7568 (OUTLIER) cc_final: 0.7363 (m-30) REVERT: C 429 GLN cc_start: 0.7418 (mm-40) cc_final: 0.6976 (tp40) REVERT: C 433 ASP cc_start: 0.7307 (t70) cc_final: 0.6863 (m-30) REVERT: C 448 ASN cc_start: 0.8076 (m-40) cc_final: 0.7747 (m-40) REVERT: C 451 ASN cc_start: 0.8267 (m-40) cc_final: 0.7961 (m-40) REVERT: C 487 MET cc_start: 0.8183 (OUTLIER) cc_final: 0.7486 (ttm) outliers start: 17 outliers final: 1 residues processed: 229 average time/residue: 1.1653 time to fit residues: 297.7612 Evaluate side-chains 207 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 203 time to evaluate : 1.981 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 321 LEU Chi-restraints excluded: chain B residue 487 MET Chi-restraints excluded: chain C residue 401 ASP Chi-restraints excluded: chain C residue 487 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 73 optimal weight: 2.9990 chunk 110 optimal weight: 5.9990 chunk 55 optimal weight: 0.5980 chunk 36 optimal weight: 6.9990 chunk 35 optimal weight: 0.7980 chunk 117 optimal weight: 0.0030 chunk 126 optimal weight: 2.9990 chunk 91 optimal weight: 5.9990 chunk 17 optimal weight: 2.9990 chunk 145 optimal weight: 0.9990 chunk 168 optimal weight: 0.7980 overall best weight: 0.6392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 103 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7592 moved from start: 0.3510 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 15192 Z= 0.156 Angle : 0.450 6.969 20580 Z= 0.238 Chirality : 0.040 0.149 2276 Planarity : 0.003 0.036 2604 Dihedral : 7.343 57.789 2292 Min Nonbonded Distance : 2.631 Molprobity Statistics. All-atom Clashscore : 5.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.25 % Favored : 98.75 % Rotamer: Outliers : 1.93 % Allowed : 15.70 % Favored : 82.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.23 (0.20), residues: 1920 helix: 1.85 (0.15), residues: 1324 sheet: 2.59 (0.69), residues: 48 loop : 0.61 (0.28), residues: 548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP B 281 HIS 0.003 0.001 HIS A 437 PHE 0.010 0.001 PHE D 186 TYR 0.015 0.001 TYR D 411 ARG 0.007 0.000 ARG B 504 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 246 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 220 time to evaluate : 1.567 Fit side-chains REVERT: D 101 MET cc_start: 0.6932 (mmt) cc_final: 0.6537 (mtt) REVERT: D 238 ILE cc_start: 0.7424 (tp) cc_final: 0.6987 (tp) REVERT: D 283 GLU cc_start: 0.6720 (mt-10) cc_final: 0.6085 (mm-30) REVERT: D 429 GLN cc_start: 0.7422 (mm-40) cc_final: 0.6927 (tp40) REVERT: D 433 ASP cc_start: 0.7330 (t70) cc_final: 0.6914 (m-30) REVERT: D 448 ASN cc_start: 0.8065 (m-40) cc_final: 0.7743 (m-40) REVERT: D 451 ASN cc_start: 0.8265 (m-40) cc_final: 0.7977 (m-40) REVERT: D 504 ARG cc_start: 0.7671 (mmt90) cc_final: 0.7450 (mtt-85) REVERT: A 101 MET cc_start: 0.6947 (mmt) cc_final: 0.6549 (mtt) REVERT: A 283 GLU cc_start: 0.6736 (mt-10) cc_final: 0.6118 (mm-30) REVERT: A 448 ASN cc_start: 0.7440 (t0) cc_final: 0.7210 (m110) REVERT: A 451 ASN cc_start: 0.8264 (m-40) cc_final: 0.7996 (m-40) REVERT: B 101 MET cc_start: 0.6944 (mmt) cc_final: 0.6536 (mtt) REVERT: B 238 ILE cc_start: 0.7397 (tp) cc_final: 0.6944 (tp) REVERT: B 283 GLU cc_start: 0.6740 (mt-10) cc_final: 0.6127 (mm-30) REVERT: B 429 GLN cc_start: 0.7426 (mm-40) cc_final: 0.7000 (tp40) REVERT: B 433 ASP cc_start: 0.7350 (t70) cc_final: 0.6960 (m-30) REVERT: B 448 ASN cc_start: 0.7439 (t0) cc_final: 0.7205 (m110) REVERT: B 451 ASN cc_start: 0.8260 (m-40) cc_final: 0.7990 (m-40) REVERT: B 484 VAL cc_start: 0.7579 (t) cc_final: 0.7324 (t) REVERT: B 487 MET cc_start: 0.8164 (OUTLIER) cc_final: 0.7545 (ttm) REVERT: C 101 MET cc_start: 0.6928 (mmt) cc_final: 0.6536 (mtt) REVERT: C 191 ILE cc_start: 0.7846 (pp) cc_final: 0.7622 (mt) REVERT: C 238 ILE cc_start: 0.7398 (tp) cc_final: 0.6943 (tp) REVERT: C 283 GLU cc_start: 0.6728 (mt-10) cc_final: 0.6116 (mm-30) REVERT: C 429 GLN cc_start: 0.7434 (mm-40) cc_final: 0.6925 (tp40) REVERT: C 433 ASP cc_start: 0.7345 (t70) cc_final: 0.6919 (m-30) REVERT: C 448 ASN cc_start: 0.8067 (m-40) cc_final: 0.7741 (m-40) REVERT: C 451 ASN cc_start: 0.8266 (m-40) cc_final: 0.7978 (m-40) REVERT: C 460 GLU cc_start: 0.7962 (tt0) cc_final: 0.7190 (pt0) REVERT: C 487 MET cc_start: 0.8183 (OUTLIER) cc_final: 0.7445 (ttm) outliers start: 26 outliers final: 3 residues processed: 240 average time/residue: 1.0717 time to fit residues: 287.0362 Evaluate side-chains 212 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 207 time to evaluate : 1.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 199 VAL Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 487 MET Chi-restraints excluded: chain C residue 487 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 177 optimal weight: 2.9990 chunk 161 optimal weight: 1.9990 chunk 172 optimal weight: 3.9990 chunk 103 optimal weight: 0.5980 chunk 75 optimal weight: 1.9990 chunk 135 optimal weight: 4.9990 chunk 52 optimal weight: 1.9990 chunk 155 optimal weight: 4.9990 chunk 163 optimal weight: 0.8980 chunk 171 optimal weight: 0.7980 chunk 113 optimal weight: 2.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7621 moved from start: 0.3506 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 15192 Z= 0.232 Angle : 0.490 8.267 20580 Z= 0.258 Chirality : 0.041 0.150 2276 Planarity : 0.003 0.033 2604 Dihedral : 7.459 58.082 2292 Min Nonbonded Distance : 2.631 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Rotamer: Outliers : 1.41 % Allowed : 17.04 % Favored : 81.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.06 (0.20), residues: 1920 helix: 1.74 (0.15), residues: 1324 sheet: 2.52 (0.68), residues: 48 loop : 0.49 (0.28), residues: 548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP B 281 HIS 0.003 0.001 HIS A 437 PHE 0.015 0.001 PHE C 186 TYR 0.017 0.002 TYR B 411 ARG 0.006 0.000 ARG D 504 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 229 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 210 time to evaluate : 1.767 Fit side-chains REVERT: D 101 MET cc_start: 0.6905 (mmt) cc_final: 0.6517 (mtt) REVERT: D 283 GLU cc_start: 0.6815 (mt-10) cc_final: 0.6183 (mm-30) REVERT: D 429 GLN cc_start: 0.7433 (mm-40) cc_final: 0.6918 (tp40) REVERT: D 433 ASP cc_start: 0.7360 (t70) cc_final: 0.6920 (m-30) REVERT: D 448 ASN cc_start: 0.8079 (m-40) cc_final: 0.7734 (m-40) REVERT: D 487 MET cc_start: 0.8094 (OUTLIER) cc_final: 0.7349 (ttm) REVERT: D 504 ARG cc_start: 0.7669 (mmt90) cc_final: 0.7443 (mtt-85) REVERT: A 101 MET cc_start: 0.6952 (mmt) cc_final: 0.6547 (mtt) REVERT: A 283 GLU cc_start: 0.6768 (mt-10) cc_final: 0.6130 (mm-30) REVERT: A 448 ASN cc_start: 0.7448 (t0) cc_final: 0.7238 (m-40) REVERT: A 451 ASN cc_start: 0.8247 (m-40) cc_final: 0.8002 (m-40) REVERT: A 487 MET cc_start: 0.8108 (OUTLIER) cc_final: 0.7354 (ttm) REVERT: B 101 MET cc_start: 0.6976 (mmt) cc_final: 0.6559 (mtt) REVERT: B 283 GLU cc_start: 0.6817 (mt-10) cc_final: 0.6148 (mm-30) REVERT: B 429 GLN cc_start: 0.7461 (mm-40) cc_final: 0.6932 (tp40) REVERT: B 433 ASP cc_start: 0.7387 (t70) cc_final: 0.6949 (m-30) REVERT: B 448 ASN cc_start: 0.7445 (t0) cc_final: 0.7204 (m110) REVERT: B 451 ASN cc_start: 0.8242 (m-40) cc_final: 0.7997 (m-40) REVERT: B 484 VAL cc_start: 0.7556 (t) cc_final: 0.7311 (t) REVERT: B 487 MET cc_start: 0.8220 (OUTLIER) cc_final: 0.7635 (ttm) REVERT: C 101 MET cc_start: 0.6909 (mmt) cc_final: 0.6522 (mtt) REVERT: C 191 ILE cc_start: 0.7932 (pp) cc_final: 0.7655 (mt) REVERT: C 283 GLU cc_start: 0.6767 (mt-10) cc_final: 0.6126 (mm-30) REVERT: C 429 GLN cc_start: 0.7444 (mm-40) cc_final: 0.6921 (tp40) REVERT: C 433 ASP cc_start: 0.7370 (t70) cc_final: 0.6932 (m-30) REVERT: C 448 ASN cc_start: 0.8082 (m-40) cc_final: 0.7732 (m-40) REVERT: C 487 MET cc_start: 0.8203 (OUTLIER) cc_final: 0.7512 (ttm) outliers start: 19 outliers final: 5 residues processed: 223 average time/residue: 1.1225 time to fit residues: 278.7432 Evaluate side-chains 214 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 205 time to evaluate : 1.680 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 199 VAL Chi-restraints excluded: chain D residue 487 MET Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 487 MET Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 426 ASP Chi-restraints excluded: chain B residue 487 MET Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 487 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 182 optimal weight: 0.8980 chunk 111 optimal weight: 3.9990 chunk 86 optimal weight: 1.9990 chunk 126 optimal weight: 2.9990 chunk 191 optimal weight: 6.9990 chunk 176 optimal weight: 0.9980 chunk 152 optimal weight: 2.9990 chunk 15 optimal weight: 0.8980 chunk 117 optimal weight: 0.9990 chunk 93 optimal weight: 8.9990 chunk 120 optimal weight: 0.7980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7607 moved from start: 0.3600 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 15192 Z= 0.190 Angle : 0.475 10.469 20580 Z= 0.250 Chirality : 0.040 0.141 2276 Planarity : 0.003 0.033 2604 Dihedral : 7.281 59.679 2292 Min Nonbonded Distance : 2.629 Molprobity Statistics. All-atom Clashscore : 5.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Rotamer: Outliers : 1.04 % Allowed : 17.41 % Favored : 81.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.13 (0.20), residues: 1920 helix: 1.79 (0.15), residues: 1324 sheet: 2.26 (0.67), residues: 48 loop : 0.56 (0.28), residues: 548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP B 281 HIS 0.003 0.001 HIS A 437 PHE 0.011 0.001 PHE C 186 TYR 0.016 0.001 TYR B 411 ARG 0.007 0.000 ARG C 504 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3840 Ramachandran restraints generated. 1920 Oldfield, 0 Emsley, 1920 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 224 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 210 time to evaluate : 1.609 Fit side-chains REVERT: D 101 MET cc_start: 0.6900 (mmt) cc_final: 0.6524 (mtt) REVERT: D 283 GLU cc_start: 0.6718 (mt-10) cc_final: 0.6077 (mm-30) REVERT: D 429 GLN cc_start: 0.7392 (mm-40) cc_final: 0.6937 (tp40) REVERT: D 433 ASP cc_start: 0.7344 (t70) cc_final: 0.6914 (m-30) REVERT: D 448 ASN cc_start: 0.8070 (m-40) cc_final: 0.7745 (m-40) REVERT: D 451 ASN cc_start: 0.8251 (m-40) cc_final: 0.7966 (m-40) REVERT: D 487 MET cc_start: 0.8113 (OUTLIER) cc_final: 0.7378 (ttm) REVERT: D 504 ARG cc_start: 0.7644 (mmt90) cc_final: 0.7419 (mtt-85) REVERT: A 101 MET cc_start: 0.6920 (mmt) cc_final: 0.6527 (mtt) REVERT: A 283 GLU cc_start: 0.6735 (mt-10) cc_final: 0.6097 (mm-30) REVERT: A 448 ASN cc_start: 0.7445 (t0) cc_final: 0.7219 (m110) REVERT: A 451 ASN cc_start: 0.8240 (m-40) cc_final: 0.7984 (m-40) REVERT: A 487 MET cc_start: 0.8106 (OUTLIER) cc_final: 0.7356 (ttm) REVERT: B 101 MET cc_start: 0.6911 (mmt) cc_final: 0.6510 (mtt) REVERT: B 283 GLU cc_start: 0.6743 (mt-10) cc_final: 0.6111 (mm-30) REVERT: B 429 GLN cc_start: 0.7451 (mm-40) cc_final: 0.6943 (tp40) REVERT: B 433 ASP cc_start: 0.7378 (t70) cc_final: 0.6949 (m-30) REVERT: B 448 ASN cc_start: 0.7426 (t0) cc_final: 0.7183 (m110) REVERT: B 451 ASN cc_start: 0.8220 (m-40) cc_final: 0.7968 (m-40) REVERT: B 484 VAL cc_start: 0.7555 (t) cc_final: 0.7316 (t) REVERT: C 101 MET cc_start: 0.6899 (mmt) cc_final: 0.6517 (mtt) REVERT: C 191 ILE cc_start: 0.7877 (pp) cc_final: 0.7646 (mt) REVERT: C 283 GLU cc_start: 0.6730 (mt-10) cc_final: 0.6088 (mm-30) REVERT: C 429 GLN cc_start: 0.7428 (mm-40) cc_final: 0.6976 (tp40) REVERT: C 433 ASP cc_start: 0.7351 (t70) cc_final: 0.6916 (m-30) REVERT: C 448 ASN cc_start: 0.8073 (m-40) cc_final: 0.7742 (m-40) REVERT: C 487 MET cc_start: 0.8196 (OUTLIER) cc_final: 0.7498 (ttm) outliers start: 14 outliers final: 5 residues processed: 219 average time/residue: 1.2449 time to fit residues: 304.5410 Evaluate side-chains 212 residues out of total 1748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 204 time to evaluate : 1.626 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 199 VAL Chi-restraints excluded: chain D residue 487 MET Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 487 MET Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 426 ASP Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 487 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 162 optimal weight: 0.0570 chunk 46 optimal weight: 3.9990 chunk 140 optimal weight: 50.0000 chunk 22 optimal weight: 2.9990 chunk 42 optimal weight: 10.0000 chunk 152 optimal weight: 0.9990 chunk 63 optimal weight: 2.9990 chunk 156 optimal weight: 1.9990 chunk 19 optimal weight: 0.9990 chunk 28 optimal weight: 0.9990 chunk 133 optimal weight: 20.0000 overall best weight: 1.0106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 437 HIS B 437 HIS C 437 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4208 r_free = 0.4208 target = 0.189087 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 85)----------------| | r_work = 0.3871 r_free = 0.3871 target = 0.155693 restraints weight = 15295.993| |-----------------------------------------------------------------------------| r_work (start): 0.3872 rms_B_bonded: 1.01 r_work: 0.3593 rms_B_bonded: 3.04 restraints_weight: 0.5000 r_work (final): 0.3593 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8276 moved from start: 0.3620 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 15192 Z= 0.202 Angle : 0.489 11.682 20580 Z= 0.256 Chirality : 0.041 0.147 2276 Planarity : 0.003 0.033 2604 Dihedral : 7.254 59.456 2292 Min Nonbonded Distance : 2.629 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer: Outliers : 1.12 % Allowed : 17.78 % Favored : 81.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.09 (0.20), residues: 1920 helix: 1.74 (0.15), residues: 1332 sheet: 2.03 (0.66), residues: 48 loop : 0.61 (0.29), residues: 540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP B 281 HIS 0.003 0.001 HIS C 437 PHE 0.013 0.001 PHE C 186 TYR 0.016 0.001 TYR B 411 ARG 0.008 0.000 ARG C 504 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5181.74 seconds wall clock time: 94 minutes 6.26 seconds (5646.26 seconds total)