Starting phenix.real_space_refine on Mon Dec 11 19:18:05 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tts_26122/12_2023/7tts_26122_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tts_26122/12_2023/7tts_26122.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/7tts_26122/12_2023/7tts_26122.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tts_26122/12_2023/7tts_26122.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tts_26122/12_2023/7tts_26122_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tts_26122/12_2023/7tts_26122_updated.pdb" } 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= 0.006 sd= 0.035 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 14 5.49 5 Mg 4 5.21 5 S 54 5.16 5 C 11438 2.51 5 N 3615 2.21 5 O 3668 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 327": "NH1" <-> "NH2" Residue "A ARG 329": "NH1" <-> "NH2" Residue "A ARG 334": "NH1" <-> "NH2" Residue "A ARG 335": "NH1" <-> "NH2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "A ARG 342": "NH1" <-> "NH2" Residue "A ARG 362": "NH1" <-> "NH2" Residue "A ARG 363": "NH1" <-> "NH2" Residue "A ARG 408": "NH1" <-> "NH2" Residue "A ARG 417": "NH1" <-> "NH2" Residue "A ARG 475": "NH1" <-> "NH2" Residue "A ARG 510": "NH1" <-> "NH2" Residue "A ARG 546": "NH1" <-> "NH2" Residue "A ARG 554": "NH1" <-> "NH2" Residue "A ARG 555": "NH1" <-> "NH2" Residue "A ARG 561": "NH1" <-> "NH2" Residue "A ARG 590": "NH1" <-> "NH2" Residue "A ARG 594": "NH1" <-> "NH2" Residue "A ARG 603": "NH1" <-> "NH2" Residue "A ARG 620": "NH1" <-> "NH2" Residue "A ARG 628": "NH1" <-> "NH2" Residue "A ARG 629": "NH1" <-> "NH2" Residue "A ARG 650": "NH1" <-> "NH2" Residue "B ARG 327": "NH1" <-> "NH2" Residue "B ARG 329": "NH1" <-> "NH2" Residue "B ARG 334": "NH1" <-> "NH2" Residue "B ARG 335": "NH1" <-> "NH2" Residue "B ARG 336": "NH1" <-> "NH2" Residue "B ARG 342": "NH1" <-> "NH2" Residue "B ARG 362": "NH1" <-> "NH2" Residue "B ARG 363": "NH1" <-> "NH2" Residue "B ARG 408": "NH1" <-> "NH2" Residue "B ARG 417": "NH1" <-> "NH2" Residue "B ARG 475": "NH1" <-> "NH2" Residue "B ARG 510": "NH1" <-> "NH2" Residue "B ARG 546": "NH1" <-> "NH2" Residue "B ARG 554": "NH1" <-> "NH2" Residue "B ARG 555": "NH1" <-> "NH2" Residue "B ARG 561": "NH1" <-> "NH2" Residue "B ARG 590": "NH1" <-> "NH2" Residue "B ARG 594": "NH1" <-> "NH2" Residue "B ARG 603": "NH1" <-> "NH2" Residue "B ARG 620": "NH1" <-> "NH2" Residue "B ARG 628": "NH1" <-> "NH2" Residue "B ARG 629": "NH1" <-> "NH2" Residue "B ARG 650": "NH1" <-> "NH2" Residue "C ARG 327": "NH1" <-> "NH2" Residue "C ARG 329": "NH1" <-> "NH2" Residue "C ARG 334": "NH1" <-> "NH2" Residue "C ARG 335": "NH1" <-> "NH2" Residue "C ARG 336": "NH1" <-> "NH2" Residue "C ARG 342": "NH1" <-> "NH2" Residue "C ARG 362": "NH1" <-> "NH2" Residue "C ARG 363": "NH1" <-> "NH2" Residue "C ARG 408": "NH1" <-> "NH2" Residue "C ARG 417": "NH1" <-> "NH2" Residue "C ARG 475": "NH1" <-> "NH2" Residue "C ARG 510": "NH1" <-> "NH2" Residue "C ARG 546": "NH1" <-> "NH2" Residue "C ARG 554": "NH1" <-> "NH2" Residue "C ARG 555": "NH1" <-> "NH2" Residue "C ARG 561": "NH1" <-> "NH2" Residue "C ARG 590": "NH1" <-> "NH2" Residue "C ARG 594": "NH1" <-> "NH2" Residue "C ARG 603": "NH1" <-> "NH2" Residue "C ARG 620": "NH1" <-> "NH2" Residue "C ARG 628": "NH1" <-> "NH2" Residue "C ARG 629": "NH1" <-> "NH2" Residue "C ARG 650": "NH1" <-> "NH2" Residue "D ARG 327": "NH1" <-> "NH2" Residue "D ARG 329": "NH1" <-> "NH2" Residue "D ARG 334": "NH1" <-> "NH2" Residue "D ARG 335": "NH1" <-> "NH2" Residue "D ARG 336": "NH1" <-> "NH2" Residue "D ARG 342": "NH1" <-> "NH2" Residue "D ARG 362": "NH1" <-> "NH2" Residue "D ARG 363": "NH1" <-> "NH2" Residue "D ARG 408": "NH1" <-> "NH2" Residue "D ARG 417": "NH1" <-> "NH2" Residue "D ARG 475": "NH1" <-> "NH2" Residue "D ARG 510": "NH1" <-> "NH2" Residue "D ARG 546": "NH1" <-> "NH2" Residue "D ARG 554": "NH1" <-> "NH2" Residue "D ARG 555": "NH1" <-> "NH2" Residue "D ARG 561": "NH1" <-> "NH2" Residue "D ARG 590": "NH1" <-> "NH2" Residue "D ARG 594": "NH1" <-> "NH2" Residue "D ARG 603": "NH1" <-> "NH2" Residue "D ARG 620": "NH1" <-> "NH2" Residue "D ARG 628": "NH1" <-> "NH2" Residue "D ARG 629": "NH1" <-> "NH2" Residue "D ARG 650": "NH1" <-> "NH2" Residue "D ARG 674": "NH1" <-> "NH2" Residue "E ARG 327": "NH1" <-> "NH2" Residue "E ARG 329": "NH1" <-> "NH2" Residue "E ARG 334": "NH1" <-> "NH2" Residue "E ARG 335": "NH1" <-> "NH2" Residue "E ARG 336": "NH1" <-> "NH2" Residue "E ARG 342": "NH1" <-> "NH2" Residue "E ARG 362": "NH1" <-> "NH2" Residue "E ARG 363": "NH1" <-> "NH2" Residue "E ARG 408": "NH1" <-> "NH2" Residue "E ARG 417": "NH1" <-> "NH2" Residue "E ARG 475": "NH1" <-> "NH2" Residue "E ARG 510": "NH1" <-> "NH2" Residue "E ARG 546": "NH1" <-> "NH2" Residue "E ARG 554": "NH1" <-> "NH2" Residue "E ARG 555": "NH1" <-> "NH2" Residue "E ARG 561": "NH1" <-> "NH2" Residue "E ARG 590": "NH1" <-> "NH2" Residue "E ARG 594": "NH1" <-> "NH2" Residue "E ARG 603": "NH1" <-> "NH2" Residue "E ARG 620": "NH1" <-> "NH2" Residue "E ARG 628": "NH1" <-> "NH2" Residue "E ARG 629": "NH1" <-> "NH2" Residue "E ARG 650": "NH1" <-> "NH2" Residue "F ARG 327": "NH1" <-> "NH2" Residue "F ARG 329": "NH1" <-> "NH2" Residue "F ARG 334": "NH1" <-> "NH2" Residue "F ARG 335": "NH1" <-> "NH2" Residue "F ARG 336": "NH1" <-> "NH2" Residue "F ARG 342": "NH1" <-> "NH2" Residue "F ARG 362": "NH1" <-> "NH2" Residue "F ARG 363": "NH1" <-> "NH2" Residue "F ARG 408": "NH1" <-> "NH2" Residue "F ARG 417": "NH1" <-> "NH2" Residue "F ARG 475": "NH1" <-> "NH2" Residue "F ARG 510": "NH1" <-> "NH2" Residue "F ARG 546": "NH1" <-> "NH2" Residue "F ARG 554": "NH1" <-> "NH2" Residue "F ARG 555": "NH1" <-> "NH2" Residue "F ARG 561": "NH1" <-> "NH2" Residue "F ARG 590": "NH1" <-> "NH2" Residue "F ARG 594": "NH1" <-> "NH2" Residue "F ARG 603": "NH1" <-> "NH2" Residue "F ARG 620": "NH1" <-> "NH2" Residue "F ARG 628": "NH1" <-> "NH2" Residue "F ARG 629": "NH1" <-> "NH2" Residue "F ARG 650": "NH1" <-> "NH2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 18793 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 2980 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 2980 Classifications: {'peptide': 433} Incomplete info: {'backbone_only': 120} Link IDs: {'PTRANS': 12, 'TRANS': 420} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 481 Unresolved non-hydrogen angles: 700 Unresolved non-hydrogen dihedrals: 292 Unresolved non-hydrogen chiralities: 152 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 7, 'TYR:plan': 4, 'ASN:plan1': 10, 'TRP:plan': 1, 'HIS:plan': 3, 'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 231 Chain: "B" Number of atoms: 3033 Number of conformers: 1 Conformer: "" Number of residues, atoms: 440, 3033 Classifications: {'peptide': 440} Incomplete info: {'backbone_only': 120} Link IDs: {'PTRANS': 12, 'TRANS': 427} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 481 Unresolved non-hydrogen angles: 700 Unresolved non-hydrogen dihedrals: 292 Unresolved non-hydrogen chiralities: 152 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 7, 'TYR:plan': 4, 'ASN:plan1': 10, 'TRP:plan': 1, 'HIS:plan': 3, 'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 231 Chain: "C" Number of atoms: 3159 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 3159 Classifications: {'peptide': 456} Incomplete info: {'backbone_only': 120} Link IDs: {'PTRANS': 15, 'TRANS': 440} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 481 Unresolved non-hydrogen angles: 700 Unresolved non-hydrogen dihedrals: 292 Unresolved non-hydrogen chiralities: 152 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 7, 'TYR:plan': 4, 'ASN:plan1': 10, 'TRP:plan': 1, 'HIS:plan': 3, 'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 231 Chain: "D" Number of atoms: 3217 Number of conformers: 1 Conformer: "" Number of residues, atoms: 463, 3217 Classifications: {'peptide': 463} Incomplete info: {'backbone_only': 120} Link IDs: {'PTRANS': 16, 'TRANS': 446} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 481 Unresolved non-hydrogen angles: 700 Unresolved non-hydrogen dihedrals: 292 Unresolved non-hydrogen chiralities: 152 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 7, 'TYR:plan': 4, 'ASN:plan1': 10, 'TRP:plan': 1, 'HIS:plan': 3, 'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 231 Chain: "E" Number of atoms: 3199 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3199 Classifications: {'peptide': 461} Incomplete info: {'backbone_only': 120} Link IDs: {'PTRANS': 15, 'TRANS': 445} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 481 Unresolved non-hydrogen angles: 700 Unresolved non-hydrogen dihedrals: 292 Unresolved non-hydrogen chiralities: 152 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 7, 'TYR:plan': 4, 'ASN:plan1': 10, 'TRP:plan': 1, 'HIS:plan': 3, 'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 231 Chain: "F" Number of atoms: 2980 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 2980 Classifications: {'peptide': 433} Incomplete info: {'backbone_only': 120} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 420} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 481 Unresolved non-hydrogen angles: 700 Unresolved non-hydrogen dihedrals: 292 Unresolved non-hydrogen chiralities: 152 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 7, 'TYR:plan': 4, 'ASN:plan1': 10, 'TRP:plan': 1, 'HIS:plan': 3, 'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 231 Chain: "P" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 70 Classifications: {'peptide': 14} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'TRANS': 13} Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'UNK:plan-1': 14} Unresolved non-hydrogen planarities: 14 Chain: "A" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 10.55, per 1000 atoms: 0.56 Number of scatterers: 18793 At special positions: 0 Unit cell: (133.6, 146.125, 140.28, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 54 16.00 P 14 15.00 Mg 4 11.99 O 3668 8.00 N 3615 7.00 C 11438 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: 7.73 Conformation dependent library (CDL) restraints added in 4.0 seconds 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3612 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 144 helices and 15 sheets defined 52.8% alpha, 7.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.29 Creating SS restraints... Processing helix chain 'A' and resid 133 through 143 Processing helix chain 'A' and resid 147 through 156 Processing helix chain 'A' and resid 170 through 176 Processing helix chain 'A' and resid 180 through 188 Processing helix chain 'A' and resid 269 through 275 Processing helix chain 'A' and resid 279 through 287 Processing helix chain 'A' and resid 302 through 305 No H-bonds generated for 'chain 'A' and resid 302 through 305' Processing helix chain 'A' and resid 310 through 335 Processing helix chain 'A' and resid 339 through 346 Processing helix chain 'A' and resid 351 through 365 Processing helix chain 'A' and resid 387 through 399 Processing helix chain 'A' and resid 403 through 405 No H-bonds generated for 'chain 'A' and resid 403 through 405' Processing helix chain 'A' and resid 411 through 413 No H-bonds generated for 'chain 'A' and resid 411 through 413' Processing helix chain 'A' and resid 417 through 424 removed outlier: 3.946A pdb=" N ILE A 424 " --> pdb=" O ALA A 421 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 445 removed outlier: 4.208A pdb=" N GLN A 445 " --> pdb=" O LYS A 441 " (cutoff:3.500A) Processing helix chain 'A' and resid 456 through 458 No H-bonds generated for 'chain 'A' and resid 456 through 458' Processing helix chain 'A' and resid 461 through 473 Processing helix chain 'A' and resid 499 through 505 Processing helix chain 'A' and resid 544 through 552 removed outlier: 3.683A pdb=" N HIS A 552 " --> pdb=" O ILE A 548 " (cutoff:3.500A) Processing helix chain 'A' and resid 555 through 561 removed outlier: 3.664A pdb=" N GLY A 560 " --> pdb=" O ASP A 556 " (cutoff:3.500A) Processing helix chain 'A' and resid 573 through 589 Processing helix chain 'A' and resid 594 through 596 No H-bonds generated for 'chain 'A' and resid 594 through 596' Processing helix chain 'A' and resid 604 through 611 Processing helix chain 'A' and resid 615 through 617 No H-bonds generated for 'chain 'A' and resid 615 through 617' Processing helix chain 'A' and resid 619 through 639 removed outlier: 3.569A pdb=" N ARG A 629 " --> pdb=" O GLU A 625 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN A 632 " --> pdb=" O ARG A 628 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N GLN A 633 " --> pdb=" O ARG A 629 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N LEU A 634 " --> pdb=" O VAL A 630 " (cutoff:3.500A) Processing helix chain 'B' and resid 133 through 143 Processing helix chain 'B' and resid 147 through 155 Processing helix chain 'B' and resid 170 through 176 Processing helix chain 'B' and resid 180 through 188 Processing helix chain 'B' and resid 269 through 275 Processing helix chain 'B' and resid 279 through 287 Processing helix chain 'B' and resid 302 through 305 No H-bonds generated for 'chain 'B' and resid 302 through 305' Processing helix chain 'B' and resid 310 through 336 Processing helix chain 'B' and resid 339 through 346 removed outlier: 3.898A pdb=" N HIS B 346 " --> pdb=" O ARG B 342 " (cutoff:3.500A) Processing helix chain 'B' and resid 351 through 365 Processing helix chain 'B' and resid 387 through 398 Processing helix chain 'B' and resid 411 through 414 Processing helix chain 'B' and resid 417 through 424 removed outlier: 3.694A pdb=" N ILE B 424 " --> pdb=" O ALA B 421 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 445 Processing helix chain 'B' and resid 456 through 458 No H-bonds generated for 'chain 'B' and resid 456 through 458' Processing helix chain 'B' and resid 461 through 473 removed outlier: 3.586A pdb=" N THR B 465 " --> pdb=" O PRO B 461 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ILE B 466 " --> pdb=" O ASP B 462 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N MET B 467 " --> pdb=" O VAL B 463 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LEU B 468 " --> pdb=" O LEU B 464 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N GLN B 469 " --> pdb=" O THR B 465 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N LEU B 470 " --> pdb=" O ILE B 466 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 510 removed outlier: 3.709A pdb=" N GLN B 508 " --> pdb=" O GLN B 504 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LEU B 509 " --> pdb=" O HIS B 505 " (cutoff:3.500A) Processing helix chain 'B' and resid 540 through 552 removed outlier: 3.886A pdb=" N ARG B 546 " --> pdb=" O ASN B 543 " (cutoff:3.500A) Proline residue: B 547 - end of helix Processing helix chain 'B' and resid 556 through 561 Processing helix chain 'B' and resid 573 through 595 Processing helix chain 'B' and resid 603 through 612 removed outlier: 3.784A pdb=" N GLY B 612 " --> pdb=" O VAL B 608 " (cutoff:3.500A) Processing helix chain 'B' and resid 619 through 629 Processing helix chain 'B' and resid 631 through 639 Processing helix chain 'C' and resid 133 through 144 Processing helix chain 'C' and resid 147 through 156 Processing helix chain 'C' and resid 170 through 176 Processing helix chain 'C' and resid 180 through 188 Processing helix chain 'C' and resid 269 through 275 Processing helix chain 'C' and resid 279 through 287 Processing helix chain 'C' and resid 302 through 305 No H-bonds generated for 'chain 'C' and resid 302 through 305' Processing helix chain 'C' and resid 310 through 336 Processing helix chain 'C' and resid 339 through 345 removed outlier: 3.528A pdb=" N GLU C 345 " --> pdb=" O GLN C 341 " (cutoff:3.500A) Processing helix chain 'C' and resid 351 through 365 Processing helix chain 'C' and resid 387 through 398 Processing helix chain 'C' and resid 403 through 405 No H-bonds generated for 'chain 'C' and resid 403 through 405' Processing helix chain 'C' and resid 411 through 413 No H-bonds generated for 'chain 'C' and resid 411 through 413' Processing helix chain 'C' and resid 417 through 424 Processing helix chain 'C' and resid 438 through 445 Processing helix chain 'C' and resid 456 through 458 No H-bonds generated for 'chain 'C' and resid 456 through 458' Processing helix chain 'C' and resid 461 through 473 removed outlier: 3.844A pdb=" N THR C 465 " --> pdb=" O PRO C 461 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ILE C 466 " --> pdb=" O ASP C 462 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N MET C 467 " --> pdb=" O VAL C 463 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU C 468 " --> pdb=" O LEU C 464 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLN C 469 " --> pdb=" O THR C 465 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LEU C 470 " --> pdb=" O ILE C 466 " (cutoff:3.500A) Processing helix chain 'C' and resid 499 through 508 removed outlier: 3.983A pdb=" N LEU C 507 " --> pdb=" O ALA C 503 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N GLN C 508 " --> pdb=" O GLN C 504 " (cutoff:3.500A) Processing helix chain 'C' and resid 539 through 552 Proline residue: C 547 - end of helix Processing helix chain 'C' and resid 556 through 561 removed outlier: 3.987A pdb=" N ARG C 561 " --> pdb=" O GLU C 557 " (cutoff:3.500A) Processing helix chain 'C' and resid 573 through 595 Processing helix chain 'C' and resid 603 through 612 removed outlier: 3.736A pdb=" N ASP C 607 " --> pdb=" O ARG C 603 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ASP C 611 " --> pdb=" O ASP C 607 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N GLY C 612 " --> pdb=" O VAL C 608 " (cutoff:3.500A) Processing helix chain 'C' and resid 618 through 640 removed outlier: 4.787A pdb=" N VAL C 631 " --> pdb=" O ARG C 628 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N ASN C 632 " --> pdb=" O ARG C 629 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLU C 639 " --> pdb=" O ALA C 636 " (cutoff:3.500A) Processing helix chain 'D' and resid 133 through 143 Processing helix chain 'D' and resid 147 through 156 Processing helix chain 'D' and resid 170 through 176 Processing helix chain 'D' and resid 180 through 188 Processing helix chain 'D' and resid 269 through 276 Processing helix chain 'D' and resid 279 through 287 Processing helix chain 'D' and resid 302 through 305 No H-bonds generated for 'chain 'D' and resid 302 through 305' Processing helix chain 'D' and resid 310 through 335 Processing helix chain 'D' and resid 339 through 346 removed outlier: 3.642A pdb=" N HIS D 346 " --> pdb=" O ARG D 342 " (cutoff:3.500A) Processing helix chain 'D' and resid 351 through 365 Processing helix chain 'D' and resid 387 through 399 Processing helix chain 'D' and resid 403 through 405 No H-bonds generated for 'chain 'D' and resid 403 through 405' Processing helix chain 'D' and resid 411 through 413 No H-bonds generated for 'chain 'D' and resid 411 through 413' Processing helix chain 'D' and resid 417 through 424 Processing helix chain 'D' and resid 438 through 445 Processing helix chain 'D' and resid 456 through 458 No H-bonds generated for 'chain 'D' and resid 456 through 458' Processing helix chain 'D' and resid 461 through 473 removed outlier: 4.003A pdb=" N ILE D 466 " --> pdb=" O ASP D 462 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N MET D 467 " --> pdb=" O VAL D 463 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LEU D 468 " --> pdb=" O LEU D 464 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N GLN D 469 " --> pdb=" O THR D 465 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU D 470 " --> pdb=" O ILE D 466 " (cutoff:3.500A) Processing helix chain 'D' and resid 499 through 515 removed outlier: 3.726A pdb=" N GLU D 515 " --> pdb=" O GLN D 511 " (cutoff:3.500A) Processing helix chain 'D' and resid 540 through 543 No H-bonds generated for 'chain 'D' and resid 540 through 543' Processing helix chain 'D' and resid 545 through 553 Processing helix chain 'D' and resid 556 through 561 removed outlier: 3.554A pdb=" N ARG D 561 " --> pdb=" O GLU D 557 " (cutoff:3.500A) Processing helix chain 'D' and resid 573 through 595 Processing helix chain 'D' and resid 603 through 612 removed outlier: 3.923A pdb=" N GLY D 612 " --> pdb=" O VAL D 608 " (cutoff:3.500A) Processing helix chain 'D' and resid 618 through 629 removed outlier: 3.625A pdb=" N ARG D 629 " --> pdb=" O VAL D 626 " (cutoff:3.500A) Processing helix chain 'D' and resid 631 through 637 Processing helix chain 'E' and resid 133 through 144 Processing helix chain 'E' and resid 147 through 155 Processing helix chain 'E' and resid 170 through 176 Processing helix chain 'E' and resid 180 through 189 Processing helix chain 'E' and resid 269 through 275 Processing helix chain 'E' and resid 279 through 288 Processing helix chain 'E' and resid 302 through 305 No H-bonds generated for 'chain 'E' and resid 302 through 305' Processing helix chain 'E' and resid 310 through 334 removed outlier: 4.256A pdb=" N GLN E 326 " --> pdb=" O TYR E 322 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ARG E 327 " --> pdb=" O GLN E 323 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG E 334 " --> pdb=" O GLU E 330 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 346 removed outlier: 3.543A pdb=" N GLU E 345 " --> pdb=" O GLN E 341 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N HIS E 346 " --> pdb=" O ARG E 342 " (cutoff:3.500A) Processing helix chain 'E' and resid 351 through 366 Processing helix chain 'E' and resid 387 through 399 Processing helix chain 'E' and resid 403 through 405 No H-bonds generated for 'chain 'E' and resid 403 through 405' Processing helix chain 'E' and resid 411 through 413 No H-bonds generated for 'chain 'E' and resid 411 through 413' Processing helix chain 'E' and resid 417 through 424 removed outlier: 3.538A pdb=" N VAL E 420 " --> pdb=" O ARG E 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 438 through 445 Processing helix chain 'E' and resid 456 through 458 No H-bonds generated for 'chain 'E' and resid 456 through 458' Processing helix chain 'E' and resid 461 through 473 Processing helix chain 'E' and resid 499 through 516 Processing helix chain 'E' and resid 539 through 553 Proline residue: E 547 - end of helix Processing helix chain 'E' and resid 556 through 561 Processing helix chain 'E' and resid 573 through 595 Processing helix chain 'E' and resid 603 through 612 removed outlier: 3.873A pdb=" N GLY E 612 " --> pdb=" O VAL E 608 " (cutoff:3.500A) Processing helix chain 'E' and resid 618 through 629 removed outlier: 3.625A pdb=" N ARG E 629 " --> pdb=" O VAL E 626 " (cutoff:3.500A) Processing helix chain 'E' and resid 631 through 638 Processing helix chain 'F' and resid 133 through 143 Processing helix chain 'F' and resid 147 through 155 Processing helix chain 'F' and resid 170 through 176 Processing helix chain 'F' and resid 180 through 188 Processing helix chain 'F' and resid 269 through 276 Processing helix chain 'F' and resid 279 through 287 Processing helix chain 'F' and resid 302 through 305 No H-bonds generated for 'chain 'F' and resid 302 through 305' Processing helix chain 'F' and resid 310 through 336 Processing helix chain 'F' and resid 339 through 346 removed outlier: 4.034A pdb=" N HIS F 346 " --> pdb=" O ARG F 342 " (cutoff:3.500A) Processing helix chain 'F' and resid 351 through 365 Processing helix chain 'F' and resid 387 through 398 Processing helix chain 'F' and resid 411 through 413 No H-bonds generated for 'chain 'F' and resid 411 through 413' Processing helix chain 'F' and resid 419 through 422 No H-bonds generated for 'chain 'F' and resid 419 through 422' Processing helix chain 'F' and resid 440 through 443 No H-bonds generated for 'chain 'F' and resid 440 through 443' Processing helix chain 'F' and resid 456 through 458 No H-bonds generated for 'chain 'F' and resid 456 through 458' Processing helix chain 'F' and resid 461 through 470 removed outlier: 3.642A pdb=" N LEU F 468 " --> pdb=" O LEU F 464 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N GLN F 469 " --> pdb=" O THR F 465 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N LEU F 470 " --> pdb=" O ILE F 466 " (cutoff:3.500A) Processing helix chain 'F' and resid 499 through 503 Processing helix chain 'F' and resid 507 through 510 No H-bonds generated for 'chain 'F' and resid 507 through 510' Processing helix chain 'F' and resid 549 through 553 Processing helix chain 'F' and resid 573 through 590 Processing helix chain 'F' and resid 594 through 596 No H-bonds generated for 'chain 'F' and resid 594 through 596' Processing helix chain 'F' and resid 602 through 611 removed outlier: 3.635A pdb=" N ASP F 611 " --> pdb=" O ASP F 607 " (cutoff:3.500A) Processing helix chain 'F' and resid 619 through 629 Processing helix chain 'F' and resid 631 through 639 Processing sheet with id= A, first strand: chain 'A' and resid 564 through 568 removed outlier: 4.051A pdb=" N GLY A 381 " --> pdb=" O SER A 495 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 475 through 477 Processing sheet with id= C, first strand: chain 'B' and resid 564 through 568 Processing sheet with id= D, first strand: chain 'B' and resid 475 through 477 Processing sheet with id= E, first strand: chain 'B' and resid 598 through 601 Processing sheet with id= F, first strand: chain 'C' and resid 564 through 568 removed outlier: 3.667A pdb=" N GLY C 381 " --> pdb=" O SER C 495 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'C' and resid 475 through 477 Processing sheet with id= H, first strand: chain 'C' and resid 598 through 601 Processing sheet with id= I, first strand: chain 'D' and resid 564 through 568 Processing sheet with id= J, first strand: chain 'D' and resid 598 through 600 Processing sheet with id= K, first strand: chain 'E' and resid 564 through 568 Processing sheet with id= L, first strand: chain 'E' and resid 475 through 477 Processing sheet with id= M, first strand: chain 'E' and resid 597 through 600 removed outlier: 5.722A pdb=" N GLY E 645 " --> pdb=" O THR E 598 " (cutoff:3.500A) removed outlier: 7.178A pdb=" N LEU E 600 " --> pdb=" O GLY E 645 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N CYS E 647 " --> pdb=" O LEU E 600 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N THR E 648 " --> pdb=" O GLN E 659 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'F' and resid 564 through 567 Processing sheet with id= O, first strand: chain 'F' and resid 474 through 477 removed outlier: 4.524A pdb=" N ILE F 484 " --> pdb=" O ARG F 475 " (cutoff:3.500A) 936 hydrogen bonds defined for protein. 2604 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: 6.40 Time building geometry restraints manager: 8.25 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.34: 6709 1.34 - 1.48: 4537 1.48 - 1.63: 7741 1.63 - 1.78: 18 1.78 - 1.93: 79 Bond restraints: 19084 Sorted by residual: bond pdb=" O2B AGS B 802 " pdb=" PB AGS B 802 " ideal model delta sigma weight residual 1.531 1.239 0.292 1.60e-02 3.91e+03 3.33e+02 bond pdb=" O2A AGS B 802 " pdb=" PA AGS B 802 " ideal model delta sigma weight residual 1.531 1.264 0.267 1.60e-02 3.91e+03 2.79e+02 bond pdb=" C8 AGS B 802 " pdb=" N9 AGS B 802 " ideal model delta sigma weight residual 1.370 1.190 0.180 1.10e-02 8.26e+03 2.69e+02 bond pdb=" C4 AGS B 802 " pdb=" N9 AGS B 802 " ideal model delta sigma weight residual 1.374 1.224 0.150 1.00e-02 1.00e+04 2.25e+02 bond pdb=" C3' AGS B 802 " pdb=" C4' AGS B 802 " ideal model delta sigma weight residual 1.526 1.390 0.136 1.10e-02 8.26e+03 1.54e+02 ... (remaining 19079 not shown) Histogram of bond angle deviations from ideal: 91.26 - 102.60: 51 102.60 - 113.95: 10197 113.95 - 125.29: 14867 125.29 - 136.64: 283 136.64 - 147.99: 2 Bond angle restraints: 25400 Sorted by residual: angle pdb=" C4 AGS E 801 " pdb=" N9 AGS E 801 " pdb=" C8 AGS E 801 " ideal model delta sigma weight residual 105.70 115.48 -9.78 4.55e-01 4.83e+00 4.62e+02 angle pdb=" C4 AGS C 802 " pdb=" N9 AGS C 802 " pdb=" C8 AGS C 802 " ideal model delta sigma weight residual 105.70 115.39 -9.69 4.55e-01 4.83e+00 4.53e+02 angle pdb=" C4 AGS B 802 " pdb=" N9 AGS B 802 " pdb=" C8 AGS B 802 " ideal model delta sigma weight residual 105.70 113.17 -7.47 4.55e-01 4.83e+00 2.70e+02 angle pdb=" N1 AGS B 802 " pdb=" C2 AGS B 802 " pdb=" N3 AGS B 802 " ideal model delta sigma weight residual 128.80 118.57 10.23 8.41e-01 1.41e+00 1.48e+02 angle pdb=" N7 AGS E 801 " pdb=" C8 AGS E 801 " pdb=" N9 AGS E 801 " ideal model delta sigma weight residual 114.03 105.71 8.32 6.99e-01 2.05e+00 1.42e+02 ... (remaining 25395 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 25.51: 10135 25.51 - 51.02: 318 51.02 - 76.54: 58 76.54 - 102.05: 7 102.05 - 127.56: 4 Dihedral angle restraints: 10522 sinusoidal: 4187 harmonic: 6335 Sorted by residual: dihedral pdb=" C4' ADP A 801 " pdb=" C5' ADP A 801 " pdb=" O5' ADP A 801 " pdb=" PA ADP A 801 " ideal model delta sinusoidal sigma weight residual -180.00 -52.79 -127.21 1 2.00e+01 2.50e-03 3.85e+01 dihedral pdb=" C2' ADP A 801 " pdb=" C1' ADP A 801 " pdb=" N9 ADP A 801 " pdb=" C4 ADP A 801 " ideal model delta sinusoidal sigma weight residual 91.55 -143.32 -125.13 1 2.00e+01 2.50e-03 3.78e+01 dihedral pdb=" C VAL B 653 " pdb=" N VAL B 653 " pdb=" CA VAL B 653 " pdb=" CB VAL B 653 " ideal model delta harmonic sigma weight residual -122.00 -134.99 12.99 0 2.50e+00 1.60e-01 2.70e+01 ... (remaining 10519 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.384: 2334 0.384 - 0.768: 3 0.768 - 1.152: 0 1.152 - 1.536: 0 1.536 - 1.920: 2 Chirality restraints: 2339 Sorted by residual: chirality pdb=" PB AGS B 802 " pdb=" O2B AGS B 802 " pdb=" O3A AGS B 802 " pdb=" O3B AGS B 802 " both_signs ideal model delta sigma weight residual True 3.18 -1.26 1.92 2.00e-01 2.50e+01 9.21e+01 chirality pdb=" PA AGS B 802 " pdb=" O2A AGS B 802 " pdb=" O3A AGS B 802 " pdb=" O5' AGS B 802 " both_signs ideal model delta sigma weight residual True 3.18 -1.56 1.62 2.00e-01 2.50e+01 6.55e+01 chirality pdb=" C2' AGS B 802 " pdb=" C1' AGS B 802 " pdb=" C3' AGS B 802 " pdb=" O2' AGS B 802 " both_signs ideal model delta sigma weight residual False -2.67 -2.02 -0.66 2.00e-01 2.50e+01 1.07e+01 ... (remaining 2336 not shown) Planarity restraints: 3555 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE B 423 " -0.102 2.00e-02 2.50e+03 6.39e-02 7.14e+01 pdb=" CG PHE B 423 " 0.064 2.00e-02 2.50e+03 pdb=" CD1 PHE B 423 " 0.057 2.00e-02 2.50e+03 pdb=" CD2 PHE B 423 " 0.071 2.00e-02 2.50e+03 pdb=" CE1 PHE B 423 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 PHE B 423 " -0.015 2.00e-02 2.50e+03 pdb=" CZ PHE B 423 " -0.075 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' AGS D 801 " -0.088 2.00e-02 2.50e+03 4.45e-02 5.44e+01 pdb=" C2 AGS D 801 " 0.041 2.00e-02 2.50e+03 pdb=" C4 AGS D 801 " -0.018 2.00e-02 2.50e+03 pdb=" C5 AGS D 801 " -0.016 2.00e-02 2.50e+03 pdb=" C6 AGS D 801 " -0.006 2.00e-02 2.50e+03 pdb=" C8 AGS D 801 " 0.068 2.00e-02 2.50e+03 pdb=" N1 AGS D 801 " 0.020 2.00e-02 2.50e+03 pdb=" N3 AGS D 801 " -0.002 2.00e-02 2.50e+03 pdb=" N6 AGS D 801 " -0.062 2.00e-02 2.50e+03 pdb=" N7 AGS D 801 " 0.011 2.00e-02 2.50e+03 pdb=" N9 AGS D 801 " 0.052 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP B 601 " -0.084 2.00e-02 2.50e+03 4.55e-02 5.16e+01 pdb=" CG TRP B 601 " 0.011 2.00e-02 2.50e+03 pdb=" CD1 TRP B 601 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 TRP B 601 " 0.039 2.00e-02 2.50e+03 pdb=" NE1 TRP B 601 " 0.031 2.00e-02 2.50e+03 pdb=" CE2 TRP B 601 " 0.006 2.00e-02 2.50e+03 pdb=" CE3 TRP B 601 " 0.073 2.00e-02 2.50e+03 pdb=" CZ2 TRP B 601 " -0.042 2.00e-02 2.50e+03 pdb=" CZ3 TRP B 601 " 0.011 2.00e-02 2.50e+03 pdb=" CH2 TRP B 601 " -0.059 2.00e-02 2.50e+03 ... (remaining 3552 not shown) Histogram of nonbonded interaction distances: 1.79 - 2.41: 80 2.41 - 3.03: 12990 3.03 - 3.66: 27981 3.66 - 4.28: 42046 4.28 - 4.90: 68605 Nonbonded interactions: 151702 Sorted by model distance: nonbonded pdb="MG MG B 801 " pdb=" O2G AGS B 802 " model vdw 1.788 2.170 nonbonded pdb=" O1B AGS D 801 " pdb="MG MG D 802 " model vdw 1.905 2.170 nonbonded pdb=" O1A AGS D 801 " pdb="MG MG D 802 " model vdw 2.012 2.170 nonbonded pdb=" OE2 GLU D 455 " pdb="MG MG D 802 " model vdw 2.091 2.170 nonbonded pdb=" OG1 THR E 388 " pdb="MG MG E 802 " model vdw 2.161 2.170 ... (remaining 151697 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and resid 132 through 653) selection = (chain 'B' and (resid 132 through 515 or resid 539 through 653)) selection = (chain 'C' and (resid 132 through 515 or resid 539 through 653)) selection = (chain 'D' and (resid 132 through 515 or resid 539 through 653)) selection = (chain 'E' and (resid 132 through 515 or resid 539 through 653)) selection = chain 'F' } 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: 2.610 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: 9.730 Check model and map are aligned: 0.300 Set scattering table: 0.200 Process input model: 53.490 Find NCS groups from input model: 1.520 Set up NCS constraints: 0.090 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:12.310 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 80.270 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5451 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 : 0.008 0.292 19084 Z= 0.568 Angle : 0.995 20.677 25400 Z= 0.678 Chirality : 0.079 1.920 2339 Planarity : 0.005 0.080 3555 Dihedral : 12.972 127.559 6910 Min Nonbonded Distance : 1.788 Molprobity Statistics. All-atom Clashscore : 5.64 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.25 % Favored : 96.64 % Rotamer: Outliers : 0.30 % Allowed : 1.28 % Favored : 98.42 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 1.22 % 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: 1.89 (0.17), residues: 2650 helix: 1.81 (0.14), residues: 1449 sheet: 0.59 (0.32), residues: 263 loop : 0.74 (0.23), residues: 938 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.084 0.004 TRP B 601 HIS 0.012 0.001 HIS B 418 PHE 0.102 0.005 PHE B 423 TYR 0.075 0.002 TYR A 430 ARG 0.009 0.000 ARG D 620 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 54 time to evaluate : 2.356 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 5 outliers final: 1 residues processed: 59 average time/residue: 0.9721 time to fit residues: 69.9473 Evaluate side-chains 53 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 52 time to evaluate : 2.387 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 1 residues processed: 0 time to fit residues: 3.1404 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 268 random chunks: chunk 226 optimal weight: 40.0000 chunk 203 optimal weight: 6.9990 chunk 112 optimal weight: 5.9990 chunk 69 optimal weight: 0.2980 chunk 137 optimal weight: 100.0000 chunk 108 optimal weight: 6.9990 chunk 210 optimal weight: 5.9990 chunk 81 optimal weight: 20.0000 chunk 127 optimal weight: 6.9990 chunk 156 optimal weight: 6.9990 chunk 243 optimal weight: 5.9990 overall best weight: 5.0588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 593 GLN ** A 614 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 632 ASN C 511 GLN C 595 HIS D 341 GLN ** D 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 433 HIS ** E 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5567 moved from start: 0.1066 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 19084 Z= 0.170 Angle : 0.507 6.643 25400 Z= 0.267 Chirality : 0.039 0.159 2339 Planarity : 0.004 0.044 3555 Dihedral : 8.374 119.856 2954 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 6.71 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.25 % Favored : 96.68 % Rotamer: Outliers : 0.30 % Allowed : 2.92 % Favored : 96.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.22 % 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: 2.35 (0.17), residues: 2650 helix: 2.30 (0.14), residues: 1441 sheet: 0.16 (0.31), residues: 264 loop : 0.97 (0.23), residues: 945 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 601 HIS 0.017 0.001 HIS D 552 PHE 0.014 0.001 PHE C 540 TYR 0.010 0.001 TYR A 430 ARG 0.005 0.000 ARG D 546 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 57 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 52 time to evaluate : 2.370 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 5 outliers final: 0 residues processed: 56 average time/residue: 0.9572 time to fit residues: 65.8714 Evaluate side-chains 52 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 52 time to evaluate : 2.375 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 3.1698 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 268 random chunks: chunk 135 optimal weight: 0.9990 chunk 75 optimal weight: 20.0000 chunk 202 optimal weight: 40.0000 chunk 165 optimal weight: 9.9990 chunk 67 optimal weight: 9.9990 chunk 243 optimal weight: 20.0000 chunk 263 optimal weight: 40.0000 chunk 217 optimal weight: 8.9990 chunk 241 optimal weight: 8.9990 chunk 83 optimal weight: 30.0000 chunk 195 optimal weight: 30.0000 overall best weight: 7.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 614 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 632 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 578 GLN C 624 HIS ** D 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 595 HIS E 505 HIS ** E 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 505 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5740 moved from start: 0.2036 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 19084 Z= 0.217 Angle : 0.525 8.975 25400 Z= 0.279 Chirality : 0.039 0.226 2339 Planarity : 0.004 0.043 3555 Dihedral : 8.305 119.447 2954 Min Nonbonded Distance : 1.809 Molprobity Statistics. All-atom Clashscore : 13.17 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.21 % Favored : 96.72 % Rotamer: Outliers : 0.61 % Allowed : 4.26 % Favored : 95.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.22 % 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 (0.17), residues: 2650 helix: 2.16 (0.14), residues: 1466 sheet: -0.02 (0.30), residues: 275 loop : 1.01 (0.23), residues: 909 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 368 HIS 0.011 0.001 HIS D 552 PHE 0.028 0.002 PHE A 471 TYR 0.013 0.001 TYR B 430 ARG 0.013 0.001 ARG A 629 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 51 time to evaluate : 2.368 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 10 outliers final: 2 residues processed: 57 average time/residue: 0.9110 time to fit residues: 64.6603 Evaluate side-chains 54 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 52 time to evaluate : 2.173 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.3090 time to fit residues: 3.7954 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 268 random chunks: chunk 240 optimal weight: 20.0000 chunk 183 optimal weight: 50.0000 chunk 126 optimal weight: 3.9990 chunk 26 optimal weight: 8.9990 chunk 116 optimal weight: 40.0000 chunk 163 optimal weight: 0.0060 chunk 244 optimal weight: 0.4980 chunk 259 optimal weight: 7.9990 chunk 127 optimal weight: 10.0000 chunk 231 optimal weight: 40.0000 chunk 69 optimal weight: 10.0000 overall best weight: 4.3002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 614 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 632 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 505 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5711 moved from start: 0.2250 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 19084 Z= 0.149 Angle : 0.456 7.668 25400 Z= 0.241 Chirality : 0.038 0.139 2339 Planarity : 0.003 0.041 3555 Dihedral : 8.286 123.626 2954 Min Nonbonded Distance : 1.830 Molprobity Statistics. All-atom Clashscore : 10.68 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.98 % Favored : 96.94 % Rotamer: Outliers : 0.36 % Allowed : 5.35 % Favored : 94.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.22 % 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: 2.31 (0.17), residues: 2650 helix: 2.25 (0.14), residues: 1467 sheet: -0.05 (0.30), residues: 274 loop : 1.00 (0.23), residues: 909 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP E 368 HIS 0.009 0.001 HIS D 552 PHE 0.015 0.001 PHE A 471 TYR 0.008 0.001 TYR B 430 ARG 0.003 0.000 ARG D 417 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 52 time to evaluate : 2.116 Fit side-chains outliers start: 6 outliers final: 2 residues processed: 55 average time/residue: 0.8919 time to fit residues: 60.7989 Evaluate side-chains 54 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 52 time to evaluate : 2.313 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.3212 time to fit residues: 4.2369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 268 random chunks: chunk 215 optimal weight: 30.0000 chunk 147 optimal weight: 20.0000 chunk 3 optimal weight: 0.8980 chunk 192 optimal weight: 0.5980 chunk 106 optimal weight: 40.0000 chunk 221 optimal weight: 9.9990 chunk 179 optimal weight: 50.0000 chunk 0 optimal weight: 520.0000 chunk 132 optimal weight: 120.0000 chunk 232 optimal weight: 7.9990 chunk 65 optimal weight: 5.9990 overall best weight: 5.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 614 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 632 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 581 ASN E 595 HIS ** E 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5752 moved from start: 0.2595 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 19084 Z= 0.154 Angle : 0.460 8.434 25400 Z= 0.241 Chirality : 0.037 0.136 2339 Planarity : 0.003 0.039 3555 Dihedral : 8.250 123.951 2954 Min Nonbonded Distance : 1.833 Molprobity Statistics. All-atom Clashscore : 12.66 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.13 % Favored : 96.79 % Rotamer: Outliers : 0.49 % Allowed : 5.84 % Favored : 93.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.22 % 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: 2.31 (0.17), residues: 2650 helix: 2.27 (0.14), residues: 1473 sheet: -0.14 (0.30), residues: 274 loop : 1.00 (0.23), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 368 HIS 0.009 0.001 HIS D 552 PHE 0.014 0.001 PHE A 471 TYR 0.007 0.001 TYR B 430 ARG 0.003 0.000 ARG D 342 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 52 time to evaluate : 2.305 Fit side-chains outliers start: 8 outliers final: 3 residues processed: 56 average time/residue: 0.8609 time to fit residues: 60.0511 Evaluate side-chains 55 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 52 time to evaluate : 2.452 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 2 residues processed: 1 average time/residue: 0.3155 time to fit residues: 3.6386 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 268 random chunks: chunk 87 optimal weight: 320.0000 chunk 233 optimal weight: 0.0670 chunk 51 optimal weight: 6.9990 chunk 152 optimal weight: 0.0980 chunk 63 optimal weight: 0.4980 chunk 259 optimal weight: 10.0000 chunk 215 optimal weight: 7.9990 chunk 120 optimal weight: 30.0000 chunk 21 optimal weight: 40.0000 chunk 85 optimal weight: 30.0000 chunk 136 optimal weight: 50.0000 overall best weight: 3.1322 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 614 ASN ** D 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 624 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5735 moved from start: 0.2727 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 19084 Z= 0.130 Angle : 0.443 8.245 25400 Z= 0.232 Chirality : 0.038 0.141 2339 Planarity : 0.003 0.038 3555 Dihedral : 8.194 124.507 2954 Min Nonbonded Distance : 1.863 Molprobity Statistics. All-atom Clashscore : 11.96 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.06 % Favored : 96.87 % Rotamer: Outliers : 0.43 % Allowed : 6.20 % Favored : 93.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.22 % 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: 2.28 (0.17), residues: 2650 helix: 2.28 (0.14), residues: 1477 sheet: -0.17 (0.30), residues: 258 loop : 0.90 (0.23), residues: 915 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 368 HIS 0.011 0.001 HIS C 399 PHE 0.012 0.001 PHE A 471 TYR 0.007 0.001 TYR E 369 ARG 0.002 0.000 ARG D 417 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 52 time to evaluate : 2.326 Fit side-chains outliers start: 7 outliers final: 2 residues processed: 59 average time/residue: 0.9462 time to fit residues: 68.5136 Evaluate side-chains 54 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 52 time to evaluate : 2.117 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 2 residues processed: 0 time to fit residues: 3.0255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 268 random chunks: chunk 249 optimal weight: 2.9990 chunk 29 optimal weight: 30.0000 chunk 147 optimal weight: 10.0000 chunk 189 optimal weight: 40.0000 chunk 146 optimal weight: 4.9990 chunk 218 optimal weight: 9.9990 chunk 144 optimal weight: 110.0000 chunk 258 optimal weight: 4.9990 chunk 161 optimal weight: 40.0000 chunk 157 optimal weight: 8.9990 chunk 119 optimal weight: 5.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 632 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 399 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5784 moved from start: 0.3043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.044 19084 Z= 0.161 Angle : 0.476 10.127 25400 Z= 0.250 Chirality : 0.038 0.170 2339 Planarity : 0.003 0.037 3555 Dihedral : 8.193 124.546 2954 Min Nonbonded Distance : 1.853 Molprobity Statistics. All-atom Clashscore : 14.70 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.17 % Favored : 96.75 % Rotamer: Outliers : 0.55 % Allowed : 6.32 % Favored : 93.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.22 % 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: 2.33 (0.17), residues: 2650 helix: 2.31 (0.14), residues: 1466 sheet: -0.15 (0.30), residues: 268 loop : 0.98 (0.23), residues: 916 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 368 HIS 0.011 0.001 HIS B 399 PHE 0.008 0.001 PHE B 553 TYR 0.008 0.001 TYR E 369 ARG 0.004 0.000 ARG D 342 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 51 time to evaluate : 2.404 Fit side-chains revert: symmetry clash outliers start: 9 outliers final: 5 residues processed: 58 average time/residue: 0.9090 time to fit residues: 65.6285 Evaluate side-chains 56 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 51 time to evaluate : 2.304 Switching outliers to nearest non-outliers outliers start: 5 outliers final: 4 residues processed: 1 average time/residue: 0.3372 time to fit residues: 3.5327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 268 random chunks: chunk 159 optimal weight: 6.9990 chunk 103 optimal weight: 10.0000 chunk 154 optimal weight: 8.9990 chunk 77 optimal weight: 0.0070 chunk 50 optimal weight: 20.0000 chunk 164 optimal weight: 30.0000 chunk 175 optimal weight: 30.0000 chunk 127 optimal weight: 5.9990 chunk 24 optimal weight: 7.9990 chunk 203 optimal weight: 2.9990 chunk 234 optimal weight: 30.0000 overall best weight: 4.8006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 632 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 399 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 585 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 624 HIS ** E 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5787 moved from start: 0.3268 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.045 19084 Z= 0.148 Angle : 0.484 9.941 25400 Z= 0.249 Chirality : 0.038 0.222 2339 Planarity : 0.003 0.036 3555 Dihedral : 8.178 125.367 2954 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 15.04 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.13 % Favored : 96.79 % Rotamer: Outliers : 0.24 % Allowed : 6.75 % Favored : 93.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.22 % 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: 2.31 (0.17), residues: 2650 helix: 2.33 (0.14), residues: 1464 sheet: -0.28 (0.30), residues: 273 loop : 0.97 (0.23), residues: 913 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 368 HIS 0.010 0.001 HIS B 399 PHE 0.008 0.001 PHE B 379 TYR 0.008 0.001 TYR E 369 ARG 0.003 0.000 ARG D 342 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 55 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 51 time to evaluate : 2.554 Fit side-chains revert: symmetry clash outliers start: 4 outliers final: 3 residues processed: 54 average time/residue: 0.9685 time to fit residues: 64.4264 Evaluate side-chains 54 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 51 time to evaluate : 2.380 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 3 residues processed: 0 time to fit residues: 3.0387 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 268 random chunks: chunk 247 optimal weight: 5.9990 chunk 225 optimal weight: 10.0000 chunk 240 optimal weight: 20.0000 chunk 144 optimal weight: 50.0000 chunk 104 optimal weight: 10.0000 chunk 189 optimal weight: 50.0000 chunk 73 optimal weight: 8.9990 chunk 217 optimal weight: 10.0000 chunk 227 optimal weight: 10.0000 chunk 239 optimal weight: 10.0000 chunk 158 optimal weight: 8.9990 overall best weight: 8.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 346 HIS A 616 HIS ** A 632 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 581 ASN B 616 HIS C 346 HIS ** C 399 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 585 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 505 HIS D 578 GLN D 616 HIS E 373 HIS E 624 HIS ** E 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5920 moved from start: 0.4062 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 19084 Z= 0.239 Angle : 0.580 8.958 25400 Z= 0.304 Chirality : 0.039 0.210 2339 Planarity : 0.004 0.044 3555 Dihedral : 8.369 131.006 2954 Min Nonbonded Distance : 1.825 Molprobity Statistics. All-atom Clashscore : 24.34 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.55 % Favored : 96.38 % Rotamer: Outliers : 0.55 % Allowed : 6.75 % Favored : 92.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.22 % 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: 2.12 (0.17), residues: 2650 helix: 2.17 (0.14), residues: 1454 sheet: -0.48 (0.29), residues: 286 loop : 0.97 (0.23), residues: 910 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP E 368 HIS 0.021 0.002 HIS B 399 PHE 0.016 0.002 PHE C 553 TYR 0.014 0.002 TYR B 397 ARG 0.007 0.001 ARG D 590 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 51 time to evaluate : 2.545 Fit side-chains revert: symmetry clash outliers start: 9 outliers final: 4 residues processed: 57 average time/residue: 1.1467 time to fit residues: 81.2677 Evaluate side-chains 55 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 51 time to evaluate : 2.460 Switching outliers to nearest non-outliers outliers start: 4 outliers final: 4 residues processed: 0 time to fit residues: 3.6820 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 268 random chunks: chunk 254 optimal weight: 6.9990 chunk 155 optimal weight: 20.0000 chunk 120 optimal weight: 10.0000 chunk 176 optimal weight: 1.9990 chunk 266 optimal weight: 0.0970 chunk 245 optimal weight: 9.9990 chunk 212 optimal weight: 5.9990 chunk 22 optimal weight: 6.9990 chunk 164 optimal weight: 10.0000 chunk 130 optimal weight: 10.0000 chunk 168 optimal weight: 10.0000 overall best weight: 4.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 399 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 505 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 585 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5849 moved from start: 0.4049 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 19084 Z= 0.152 Angle : 0.519 10.731 25400 Z= 0.265 Chirality : 0.038 0.194 2339 Planarity : 0.003 0.040 3555 Dihedral : 8.297 135.294 2954 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 17.91 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.17 % Favored : 96.75 % Rotamer: Outliers : 0.30 % Allowed : 6.93 % Favored : 92.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.22 % 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: 2.19 (0.17), residues: 2650 helix: 2.26 (0.14), residues: 1460 sheet: -0.46 (0.30), residues: 273 loop : 0.91 (0.23), residues: 917 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP E 368 HIS 0.014 0.001 HIS B 399 PHE 0.013 0.001 PHE B 379 TYR 0.010 0.001 TYR E 369 ARG 0.003 0.000 ARG A 362 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5300 Ramachandran restraints generated. 2650 Oldfield, 0 Emsley, 2650 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 51 time to evaluate : 2.449 Fit side-chains revert: symmetry clash outliers start: 5 outliers final: 4 residues processed: 56 average time/residue: 0.9815 time to fit residues: 67.7033 Evaluate side-chains 55 residues out of total 2251 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 51 time to evaluate : 2.543 Switching outliers to nearest non-outliers outliers start: 4 outliers final: 4 residues processed: 0 time to fit residues: 3.4253 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 268 random chunks: chunk 226 optimal weight: 7.9990 chunk 65 optimal weight: 6.9990 chunk 196 optimal weight: 20.0000 chunk 31 optimal weight: 40.0000 chunk 59 optimal weight: 7.9990 chunk 212 optimal weight: 20.0000 chunk 89 optimal weight: 50.0000 chunk 218 optimal weight: 7.9990 chunk 26 optimal weight: 4.9990 chunk 39 optimal weight: 8.9990 chunk 186 optimal weight: 110.0000 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 632 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 399 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 505 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 585 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 640 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3983 r_free = 0.3983 target = 0.028329 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3919 r_free = 0.3919 target = 0.025461 restraints weight = 390092.374| |-----------------------------------------------------------------------------| r_work (start): 0.3783 rms_B_bonded: 5.98 r_work (final): 0.3783 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4125 moved from start: 0.4405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 19084 Z= 0.199 Angle : 0.549 12.748 25400 Z= 0.283 Chirality : 0.038 0.184 2339 Planarity : 0.004 0.039 3555 Dihedral : 8.312 136.536 2954 Min Nonbonded Distance : 1.887 Molprobity Statistics. All-atom Clashscore : 21.87 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.47 % Favored : 96.45 % Rotamer: Outliers : 0.24 % Allowed : 7.17 % Favored : 92.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.22 % 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: 2.14 (0.17), residues: 2650 helix: 2.22 (0.14), residues: 1461 sheet: -0.54 (0.30), residues: 276 loop : 0.90 (0.23), residues: 913 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP E 368 HIS 0.018 0.001 HIS B 399 PHE 0.016 0.002 PHE B 377 TYR 0.011 0.001 TYR E 369 ARG 0.006 0.000 ARG D 590 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3217.76 seconds wall clock time: 60 minutes 9.22 seconds (3609.22 seconds total)