Starting phenix.real_space_refine on Mon Feb 19 13:56:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7waf_32384/02_2024/7waf_32384_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7waf_32384/02_2024/7waf_32384.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.52 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7waf_32384/02_2024/7waf_32384.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7waf_32384/02_2024/7waf_32384.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7waf_32384/02_2024/7waf_32384_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7waf_32384/02_2024/7waf_32384_updated.pdb" } resolution = 2.52 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= 0.001 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 24 5.49 5 Mg 12 5.21 5 S 88 5.16 5 C 15574 2.51 5 N 4356 2.21 5 O 4788 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 168": "OE1" <-> "OE2" Residue "A PHE 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 221": "OE1" <-> "OE2" Residue "B PHE 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 168": "OE1" <-> "OE2" Residue "I ARG 101": "NH1" <-> "NH2" Residue "J ARG 101": "NH1" <-> "NH2" Residue "L ARG 101": "NH1" <-> "NH2" Residue "L ARG 102": "NH1" <-> "NH2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 24842 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 6683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 877, 6683 Classifications: {'peptide': 877} Link IDs: {'PCIS': 1, 'PTRANS': 34, 'TRANS': 841} Chain: "B" Number of atoms: 6683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 877, 6683 Classifications: {'peptide': 877} Link IDs: {'PCIS': 1, 'PTRANS': 34, 'TRANS': 841} Chain: "C" Number of atoms: 5510 Number of conformers: 1 Conformer: "" Number of residues, atoms: 724, 5510 Classifications: {'peptide': 724} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 695} Chain: "D" Number of atoms: 5510 Number of conformers: 1 Conformer: "" Number of residues, atoms: 724, 5510 Classifications: {'peptide': 724} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 695} Chain: "I" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 25 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'TRANS': 3} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'ASP%COO:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 8 Chain: "J" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 25 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'TRANS': 3} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'ASP%COO:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 8 Chain: "K" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 25 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'TRANS': 3} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'ASP%COO:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 8 Chain: "L" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 25 Classifications: {'peptide': 4} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'TRANS': 3} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'ASP%COO:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 8 Chain: "A" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 65 Unusual residues: {' MG': 3, 'AGS': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "B" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 65 Unusual residues: {' MG': 3, 'AGS': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "C" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 65 Unusual residues: {' MG': 3, 'AGS': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "D" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 65 Unusual residues: {' MG': 3, 'AGS': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "I" Number of atoms: 24 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 24 Classifications: {'peptide': 2} Modifications used: {'COO': 2} Link IDs: {'TRANS': 1} Chain breaks: 1 Chain: "J" Number of atoms: 24 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 24 Classifications: {'peptide': 2} Modifications used: {'COO': 2} Link IDs: {'TRANS': 1} Chain breaks: 1 Chain: "K" Number of atoms: 24 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 24 Classifications: {'peptide': 2} Modifications used: {'COO': 2} Link IDs: {'TRANS': 1} Chain breaks: 1 Chain: "L" Number of atoms: 24 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 24 Classifications: {'peptide': 2} Modifications used: {'COO': 2} Link IDs: {'TRANS': 1} Chain breaks: 1 Time building chain proxies: 12.17, per 1000 atoms: 0.49 Number of scatterers: 24842 At special positions: 0 Unit cell: (165.17, 163.51, 123.67, 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 88 16.00 P 24 15.00 Mg 12 11.99 O 4788 8.00 N 4356 7.00 C 15574 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: 9.04 Conformation dependent library (CDL) restraints added in 4.8 seconds 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5812 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 118 helices and 26 sheets defined 36.7% alpha, 15.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.23 Creating SS restraints... Processing helix chain 'A' and resid 37 through 39 No H-bonds generated for 'chain 'A' and resid 37 through 39' Processing helix chain 'A' and resid 43 through 50 Processing helix chain 'A' and resid 52 through 56 Processing helix chain 'A' and resid 66 through 73 Processing helix chain 'A' and resid 77 through 91 Processing helix chain 'A' and resid 119 through 139 removed outlier: 3.840A pdb=" N VAL A 130 " --> pdb=" O ALA A 126 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ARG A 131 " --> pdb=" O ARG A 127 " (cutoff:3.500A) Processing helix chain 'A' and resid 144 through 160 Processing helix chain 'A' and resid 165 through 176 Processing helix chain 'A' and resid 195 through 197 No H-bonds generated for 'chain 'A' and resid 195 through 197' Processing helix chain 'A' and resid 211 through 218 Processing helix chain 'A' and resid 220 through 229 Processing helix chain 'A' and resid 243 through 253 removed outlier: 4.184A pdb=" N GLN A 247 " --> pdb=" O ASP A 244 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL A 253 " --> pdb=" O ILE A 250 " (cutoff:3.500A) Processing helix chain 'A' and resid 278 through 291 Processing helix chain 'A' and resid 336 through 344 removed outlier: 4.503A pdb=" N GLU A 341 " --> pdb=" O ALA A 337 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASN A 344 " --> pdb=" O ILE A 340 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 372 Processing helix chain 'A' and resid 405 through 407 No H-bonds generated for 'chain 'A' and resid 405 through 407' Processing helix chain 'A' and resid 410 through 423 Processing helix chain 'A' and resid 471 through 479 Processing helix chain 'A' and resid 499 through 512 Processing helix chain 'A' and resid 540 through 547 removed outlier: 4.154A pdb=" N LEU A 545 " --> pdb=" O GLN A 541 " (cutoff:3.500A) Processing helix chain 'A' and resid 561 through 567 Processing helix chain 'A' and resid 595 through 607 removed outlier: 3.797A pdb=" N VAL A 604 " --> pdb=" O LYS A 600 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N VAL A 605 " --> pdb=" O LEU A 601 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N ALA A 606 " --> pdb=" O LYS A 602 " (cutoff:3.500A) Processing helix chain 'A' and resid 622 through 628 removed outlier: 3.572A pdb=" N MET A 627 " --> pdb=" O LEU A 623 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ALA A 628 " --> pdb=" O VAL A 624 " (cutoff:3.500A) Processing helix chain 'A' and resid 645 through 652 Processing helix chain 'A' and resid 683 through 685 No H-bonds generated for 'chain 'A' and resid 683 through 685' Processing helix chain 'A' and resid 691 through 707 removed outlier: 3.673A pdb=" N GLN A 707 " --> pdb=" O ALA A 703 " (cutoff:3.500A) Processing helix chain 'A' and resid 711 through 720 Processing helix chain 'A' and resid 750 through 762 removed outlier: 3.549A pdb=" N PHE A 759 " --> pdb=" O ALA A 755 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N ASN A 762 " --> pdb=" O GLY A 758 " (cutoff:3.500A) Processing helix chain 'A' and resid 779 through 792 Processing helix chain 'A' and resid 811 through 825 Processing helix chain 'A' and resid 842 through 851 Processing helix chain 'A' and resid 866 through 875 Processing helix chain 'B' and resid 37 through 39 No H-bonds generated for 'chain 'B' and resid 37 through 39' Processing helix chain 'B' and resid 43 through 50 Processing helix chain 'B' and resid 52 through 56 Processing helix chain 'B' and resid 66 through 73 Processing helix chain 'B' and resid 77 through 91 Processing helix chain 'B' and resid 119 through 139 removed outlier: 3.843A pdb=" N VAL B 130 " --> pdb=" O ALA B 126 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG B 131 " --> pdb=" O ARG B 127 " (cutoff:3.500A) Processing helix chain 'B' and resid 144 through 160 Processing helix chain 'B' and resid 165 through 176 Processing helix chain 'B' and resid 195 through 197 No H-bonds generated for 'chain 'B' and resid 195 through 197' Processing helix chain 'B' and resid 211 through 218 Processing helix chain 'B' and resid 220 through 229 Processing helix chain 'B' and resid 243 through 253 removed outlier: 4.177A pdb=" N GLN B 247 " --> pdb=" O ASP B 244 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL B 253 " --> pdb=" O ILE B 250 " (cutoff:3.500A) Processing helix chain 'B' and resid 278 through 291 Processing helix chain 'B' and resid 336 through 344 removed outlier: 4.515A pdb=" N GLU B 341 " --> pdb=" O ALA B 337 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASN B 344 " --> pdb=" O ILE B 340 " (cutoff:3.500A) Processing helix chain 'B' and resid 364 through 372 Processing helix chain 'B' and resid 405 through 407 No H-bonds generated for 'chain 'B' and resid 405 through 407' Processing helix chain 'B' and resid 410 through 423 Processing helix chain 'B' and resid 471 through 479 Processing helix chain 'B' and resid 499 through 512 Processing helix chain 'B' and resid 540 through 547 removed outlier: 4.167A pdb=" N LEU B 545 " --> pdb=" O GLN B 541 " (cutoff:3.500A) Processing helix chain 'B' and resid 561 through 567 Processing helix chain 'B' and resid 595 through 607 removed outlier: 3.798A pdb=" N VAL B 604 " --> pdb=" O LYS B 600 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL B 605 " --> pdb=" O LEU B 601 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N ALA B 606 " --> pdb=" O LYS B 602 " (cutoff:3.500A) Processing helix chain 'B' and resid 622 through 628 removed outlier: 3.578A pdb=" N MET B 627 " --> pdb=" O LEU B 623 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA B 628 " --> pdb=" O VAL B 624 " (cutoff:3.500A) Processing helix chain 'B' and resid 645 through 652 Processing helix chain 'B' and resid 683 through 685 No H-bonds generated for 'chain 'B' and resid 683 through 685' Processing helix chain 'B' and resid 691 through 707 removed outlier: 3.667A pdb=" N GLN B 707 " --> pdb=" O ALA B 703 " (cutoff:3.500A) Processing helix chain 'B' and resid 711 through 720 Processing helix chain 'B' and resid 750 through 762 removed outlier: 3.552A pdb=" N PHE B 759 " --> pdb=" O ALA B 755 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N ASN B 762 " --> pdb=" O GLY B 758 " (cutoff:3.500A) Processing helix chain 'B' and resid 779 through 792 Processing helix chain 'B' and resid 811 through 825 Processing helix chain 'B' and resid 842 through 851 Processing helix chain 'B' and resid 866 through 875 Processing helix chain 'C' and resid 43 through 50 Processing helix chain 'C' and resid 52 through 56 Processing helix chain 'C' and resid 66 through 73 Processing helix chain 'C' and resid 77 through 91 Processing helix chain 'C' and resid 119 through 139 removed outlier: 3.783A pdb=" N VAL C 130 " --> pdb=" O ALA C 126 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG C 131 " --> pdb=" O ARG C 127 " (cutoff:3.500A) Processing helix chain 'C' and resid 144 through 160 Processing helix chain 'C' and resid 165 through 176 Processing helix chain 'C' and resid 195 through 197 No H-bonds generated for 'chain 'C' and resid 195 through 197' Processing helix chain 'C' and resid 211 through 218 Processing helix chain 'C' and resid 220 through 229 Processing helix chain 'C' and resid 246 through 253 removed outlier: 3.543A pdb=" N TYR C 252 " --> pdb=" O ASP C 248 " (cutoff:3.500A) Processing helix chain 'C' and resid 278 through 291 Processing helix chain 'C' and resid 336 through 344 removed outlier: 4.740A pdb=" N GLU C 341 " --> pdb=" O ALA C 337 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASN C 344 " --> pdb=" O ILE C 340 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 373 Processing helix chain 'C' and resid 382 through 384 No H-bonds generated for 'chain 'C' and resid 382 through 384' Processing helix chain 'C' and resid 405 through 407 No H-bonds generated for 'chain 'C' and resid 405 through 407' Processing helix chain 'C' and resid 410 through 423 Processing helix chain 'C' and resid 471 through 479 Processing helix chain 'C' and resid 499 through 512 Processing helix chain 'C' and resid 540 through 547 removed outlier: 4.173A pdb=" N LEU C 545 " --> pdb=" O GLN C 541 " (cutoff:3.500A) Processing helix chain 'C' and resid 561 through 567 Processing helix chain 'C' and resid 595 through 607 removed outlier: 3.796A pdb=" N VAL C 604 " --> pdb=" O LYS C 600 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N VAL C 605 " --> pdb=" O LEU C 601 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ALA C 606 " --> pdb=" O LYS C 602 " (cutoff:3.500A) Processing helix chain 'C' and resid 622 through 628 removed outlier: 3.626A pdb=" N MET C 627 " --> pdb=" O LEU C 623 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ALA C 628 " --> pdb=" O VAL C 624 " (cutoff:3.500A) Processing helix chain 'C' and resid 645 through 652 Processing helix chain 'C' and resid 683 through 685 No H-bonds generated for 'chain 'C' and resid 683 through 685' Processing helix chain 'C' and resid 691 through 707 removed outlier: 3.656A pdb=" N GLN C 707 " --> pdb=" O ALA C 703 " (cutoff:3.500A) Processing helix chain 'C' and resid 711 through 720 Processing helix chain 'D' and resid 43 through 50 Processing helix chain 'D' and resid 52 through 56 Processing helix chain 'D' and resid 66 through 73 Processing helix chain 'D' and resid 77 through 91 Processing helix chain 'D' and resid 119 through 139 removed outlier: 3.781A pdb=" N VAL D 130 " --> pdb=" O ALA D 126 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ARG D 131 " --> pdb=" O ARG D 127 " (cutoff:3.500A) Processing helix chain 'D' and resid 144 through 160 Processing helix chain 'D' and resid 165 through 176 Processing helix chain 'D' and resid 195 through 197 No H-bonds generated for 'chain 'D' and resid 195 through 197' Processing helix chain 'D' and resid 211 through 218 Processing helix chain 'D' and resid 220 through 229 Processing helix chain 'D' and resid 246 through 253 removed outlier: 3.527A pdb=" N TYR D 252 " --> pdb=" O ASP D 248 " (cutoff:3.500A) Processing helix chain 'D' and resid 278 through 291 Processing helix chain 'D' and resid 336 through 344 removed outlier: 4.724A pdb=" N GLU D 341 " --> pdb=" O ALA D 337 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASN D 344 " --> pdb=" O ILE D 340 " (cutoff:3.500A) Processing helix chain 'D' and resid 364 through 373 Processing helix chain 'D' and resid 382 through 384 No H-bonds generated for 'chain 'D' and resid 382 through 384' Processing helix chain 'D' and resid 405 through 407 No H-bonds generated for 'chain 'D' and resid 405 through 407' Processing helix chain 'D' and resid 410 through 423 Processing helix chain 'D' and resid 471 through 479 Processing helix chain 'D' and resid 499 through 512 Processing helix chain 'D' and resid 540 through 547 removed outlier: 4.147A pdb=" N LEU D 545 " --> pdb=" O GLN D 541 " (cutoff:3.500A) Processing helix chain 'D' and resid 561 through 567 Processing helix chain 'D' and resid 595 through 607 removed outlier: 3.795A pdb=" N VAL D 604 " --> pdb=" O LYS D 600 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N VAL D 605 " --> pdb=" O LEU D 601 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ALA D 606 " --> pdb=" O LYS D 602 " (cutoff:3.500A) Processing helix chain 'D' and resid 622 through 628 removed outlier: 3.633A pdb=" N MET D 627 " --> pdb=" O LEU D 623 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ALA D 628 " --> pdb=" O VAL D 624 " (cutoff:3.500A) Processing helix chain 'D' and resid 645 through 652 Processing helix chain 'D' and resid 683 through 685 No H-bonds generated for 'chain 'D' and resid 683 through 685' Processing helix chain 'D' and resid 691 through 707 removed outlier: 3.653A pdb=" N GLN D 707 " --> pdb=" O ALA D 703 " (cutoff:3.500A) Processing helix chain 'D' and resid 711 through 720 Processing sheet with id= A, first strand: chain 'A' and resid 99 through 103 removed outlier: 3.728A pdb=" N LYS A 5 " --> pdb=" O ARG A 26 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N ASP A 28 " --> pdb=" O ILE A 3 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N ILE A 3 " --> pdb=" O ASP A 28 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 181 through 183 Processing sheet with id= C, first strand: chain 'A' and resid 237 through 240 Processing sheet with id= D, first strand: chain 'A' and resid 400 through 403 removed outlier: 6.774A pdb=" N LEU A 311 " --> pdb=" O VAL A 318 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N VAL A 320 " --> pdb=" O ARG A 309 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N ARG A 309 " --> pdb=" O VAL A 320 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU A 322 " --> pdb=" O ASP A 307 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N ASP A 307 " --> pdb=" O GLU A 322 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLU A 450 " --> pdb=" O ASP A 431 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N VAL A 433 " --> pdb=" O ILE A 448 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N ILE A 448 " --> pdb=" O VAL A 433 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 327 through 329 Processing sheet with id= F, first strand: chain 'A' and resid 673 through 677 removed outlier: 6.791A pdb=" N ILE A 665 " --> pdb=" O ILE A 676 " (cutoff:3.500A) removed outlier: 8.726A pdb=" N ALA A 658 " --> pdb=" O VAL A 635 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N TYR A 637 " --> pdb=" O ALA A 658 " (cutoff:3.500A) removed outlier: 8.739A pdb=" N TYR A 660 " --> pdb=" O TYR A 637 " (cutoff:3.500A) removed outlier: 8.334A pdb=" N SER A 639 " --> pdb=" O TYR A 660 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASN A 618 " --> pdb=" O VAL A 579 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ILE A 527 " --> pdb=" O LEU A 531 " (cutoff:3.500A) removed outlier: 5.264A pdb=" N LEU A 531 " --> pdb=" O ILE A 527 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'A' and resid 733 through 736 removed outlier: 6.336A pdb=" N GLU A 795 " --> pdb=" O GLY A 769 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N VAL A 771 " --> pdb=" O GLU A 795 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N ILE A 797 " --> pdb=" O VAL A 771 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N THR A 835 " --> pdb=" O ILE A 796 " (cutoff:3.500A) removed outlier: 7.865A pdb=" N ILE A 798 " --> pdb=" O THR A 835 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N GLU A 837 " --> pdb=" O ILE A 798 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 99 through 103 removed outlier: 3.727A pdb=" N LYS B 5 " --> pdb=" O ARG B 26 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N ASP B 28 " --> pdb=" O ILE B 3 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N ILE B 3 " --> pdb=" O ASP B 28 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'B' and resid 181 through 183 Processing sheet with id= J, first strand: chain 'B' and resid 237 through 240 Processing sheet with id= K, first strand: chain 'B' and resid 400 through 403 removed outlier: 6.776A pdb=" N LEU B 311 " --> pdb=" O VAL B 318 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N VAL B 320 " --> pdb=" O ARG B 309 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N ARG B 309 " --> pdb=" O VAL B 320 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N GLU B 322 " --> pdb=" O ASP B 307 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N ASP B 307 " --> pdb=" O GLU B 322 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU B 450 " --> pdb=" O ASP B 431 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N VAL B 433 " --> pdb=" O ILE B 448 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N ILE B 448 " --> pdb=" O VAL B 433 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'B' and resid 327 through 329 Processing sheet with id= M, first strand: chain 'B' and resid 673 through 677 removed outlier: 6.796A pdb=" N ILE B 665 " --> pdb=" O ILE B 676 " (cutoff:3.500A) removed outlier: 8.733A pdb=" N ALA B 658 " --> pdb=" O VAL B 635 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N TYR B 637 " --> pdb=" O ALA B 658 " (cutoff:3.500A) removed outlier: 8.737A pdb=" N TYR B 660 " --> pdb=" O TYR B 637 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N SER B 639 " --> pdb=" O TYR B 660 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASN B 618 " --> pdb=" O VAL B 579 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N ILE B 527 " --> pdb=" O LEU B 531 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N LEU B 531 " --> pdb=" O ILE B 527 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'B' and resid 733 through 736 removed outlier: 6.336A pdb=" N GLU B 795 " --> pdb=" O GLY B 769 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N VAL B 771 " --> pdb=" O GLU B 795 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N ILE B 797 " --> pdb=" O VAL B 771 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N THR B 835 " --> pdb=" O ILE B 796 " (cutoff:3.500A) removed outlier: 7.872A pdb=" N ILE B 798 " --> pdb=" O THR B 835 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N GLU B 837 " --> pdb=" O ILE B 798 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'C' and resid 99 through 103 removed outlier: 3.795A pdb=" N LYS C 5 " --> pdb=" O ARG C 26 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASP C 28 " --> pdb=" O ILE C 3 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N ILE C 3 " --> pdb=" O ASP C 28 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'C' and resid 181 through 183 Processing sheet with id= Q, first strand: chain 'C' and resid 237 through 240 Processing sheet with id= R, first strand: chain 'C' and resid 400 through 403 removed outlier: 6.793A pdb=" N LEU C 311 " --> pdb=" O VAL C 318 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N VAL C 320 " --> pdb=" O ARG C 309 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N ARG C 309 " --> pdb=" O VAL C 320 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLU C 322 " --> pdb=" O ASP C 307 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N ASP C 307 " --> pdb=" O GLU C 322 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLU C 450 " --> pdb=" O ASP C 431 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N VAL C 433 " --> pdb=" O ILE C 448 " (cutoff:3.500A) removed outlier: 5.719A pdb=" N ILE C 448 " --> pdb=" O VAL C 433 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'C' and resid 327 through 329 Processing sheet with id= T, first strand: chain 'C' and resid 673 through 677 removed outlier: 6.805A pdb=" N ILE C 665 " --> pdb=" O ILE C 676 " (cutoff:3.500A) removed outlier: 8.752A pdb=" N ALA C 658 " --> pdb=" O VAL C 635 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N TYR C 637 " --> pdb=" O ALA C 658 " (cutoff:3.500A) removed outlier: 8.750A pdb=" N TYR C 660 " --> pdb=" O TYR C 637 " (cutoff:3.500A) removed outlier: 8.267A pdb=" N SER C 639 " --> pdb=" O TYR C 660 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASN C 618 " --> pdb=" O VAL C 579 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N ILE C 527 " --> pdb=" O LEU C 531 " (cutoff:3.500A) removed outlier: 5.332A pdb=" N LEU C 531 " --> pdb=" O ILE C 527 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'D' and resid 99 through 103 removed outlier: 3.783A pdb=" N LYS D 5 " --> pdb=" O ARG D 26 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ASP D 28 " --> pdb=" O ILE D 3 " (cutoff:3.500A) removed outlier: 5.901A pdb=" N ILE D 3 " --> pdb=" O ASP D 28 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'D' and resid 181 through 183 Processing sheet with id= W, first strand: chain 'D' and resid 237 through 240 removed outlier: 3.521A pdb=" N VAL D 297 " --> pdb=" O ALA D 240 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'D' and resid 400 through 403 removed outlier: 6.791A pdb=" N LEU D 311 " --> pdb=" O VAL D 318 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N VAL D 320 " --> pdb=" O ARG D 309 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N ARG D 309 " --> pdb=" O VAL D 320 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N GLU D 322 " --> pdb=" O ASP D 307 " (cutoff:3.500A) removed outlier: 7.073A pdb=" N ASP D 307 " --> pdb=" O GLU D 322 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLU D 450 " --> pdb=" O ASP D 431 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N VAL D 433 " --> pdb=" O ILE D 448 " (cutoff:3.500A) removed outlier: 5.718A pdb=" N ILE D 448 " --> pdb=" O VAL D 433 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'D' and resid 327 through 329 Processing sheet with id= Z, first strand: chain 'D' and resid 673 through 677 removed outlier: 6.807A pdb=" N ILE D 665 " --> pdb=" O ILE D 676 " (cutoff:3.500A) removed outlier: 8.752A pdb=" N ALA D 658 " --> pdb=" O VAL D 635 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N TYR D 637 " --> pdb=" O ALA D 658 " (cutoff:3.500A) removed outlier: 8.742A pdb=" N TYR D 660 " --> pdb=" O TYR D 637 " (cutoff:3.500A) removed outlier: 8.256A pdb=" N SER D 639 " --> pdb=" O TYR D 660 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASN D 618 " --> pdb=" O VAL D 579 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N ILE D 527 " --> pdb=" O LEU D 531 " (cutoff:3.500A) removed outlier: 5.330A pdb=" N LEU D 531 " --> pdb=" O ILE D 527 " (cutoff:3.500A) 1015 hydrogen bonds defined for protein. 2868 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: 9.25 Time building geometry restraints manager: 9.85 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.37: 8505 1.37 - 1.51: 6855 1.51 - 1.66: 9734 1.66 - 1.80: 121 1.80 - 1.95: 21 Bond restraints: 25236 Sorted by residual: bond pdb=" N ASN C 394 " pdb=" CA ASN C 394 " ideal model delta sigma weight residual 1.455 1.487 -0.032 1.23e-02 6.61e+03 6.85e+00 bond pdb=" N ASN D 394 " pdb=" CA ASN D 394 " ideal model delta sigma weight residual 1.455 1.487 -0.032 1.23e-02 6.61e+03 6.68e+00 bond pdb=" N ARG D 323 " pdb=" CA ARG D 323 " ideal model delta sigma weight residual 1.459 1.487 -0.028 1.27e-02 6.20e+03 4.73e+00 bond pdb=" N ARG C 323 " pdb=" CA ARG C 323 " ideal model delta sigma weight residual 1.459 1.487 -0.028 1.27e-02 6.20e+03 4.73e+00 bond pdb=" CG GLU C 168 " pdb=" CD GLU C 168 " ideal model delta sigma weight residual 1.516 1.479 0.037 2.50e-02 1.60e+03 2.17e+00 ... (remaining 25231 not shown) Histogram of bond angle deviations from ideal: 98.95 - 105.95: 553 105.95 - 112.96: 14193 112.96 - 119.97: 8282 119.97 - 126.97: 10940 126.97 - 133.98: 286 Bond angle restraints: 34254 Sorted by residual: angle pdb=" CA ASP L 3 " pdb=" CB ASP L 3 " pdb=" CG ASP L 3 " ideal model delta sigma weight residual 112.60 108.88 3.72 1.00e+00 1.00e+00 1.38e+01 angle pdb=" CA ASP I 3 " pdb=" CB ASP I 3 " pdb=" CG ASP I 3 " ideal model delta sigma weight residual 112.60 109.05 3.55 1.00e+00 1.00e+00 1.26e+01 angle pdb=" CA ASP K 3 " pdb=" CB ASP K 3 " pdb=" CG ASP K 3 " ideal model delta sigma weight residual 112.60 109.15 3.45 1.00e+00 1.00e+00 1.19e+01 angle pdb=" CA ASP J 3 " pdb=" CB ASP J 3 " pdb=" CG ASP J 3 " ideal model delta sigma weight residual 112.60 109.23 3.37 1.00e+00 1.00e+00 1.13e+01 angle pdb=" CA ASP K 5 " pdb=" CB ASP K 5 " pdb=" CG ASP K 5 " ideal model delta sigma weight residual 112.60 109.34 3.26 1.00e+00 1.00e+00 1.06e+01 ... (remaining 34249 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.73: 13877 17.73 - 35.46: 1051 35.46 - 53.19: 228 53.19 - 70.91: 45 70.91 - 88.64: 27 Dihedral angle restraints: 15228 sinusoidal: 6110 harmonic: 9118 Sorted by residual: dihedral pdb=" CA THR C 496 " pdb=" C THR C 496 " pdb=" N ASN C 497 " pdb=" CA ASN C 497 " ideal model delta harmonic sigma weight residual -180.00 -160.60 -19.40 0 5.00e+00 4.00e-02 1.51e+01 dihedral pdb=" CA THR D 496 " pdb=" C THR D 496 " pdb=" N ASN D 497 " pdb=" CA ASN D 497 " ideal model delta harmonic sigma weight residual 180.00 -160.65 -19.35 0 5.00e+00 4.00e-02 1.50e+01 dihedral pdb=" CA TYR B 660 " pdb=" C TYR B 660 " pdb=" N GLU B 661 " pdb=" CA GLU B 661 " ideal model delta harmonic sigma weight residual -180.00 -162.53 -17.47 0 5.00e+00 4.00e-02 1.22e+01 ... (remaining 15225 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.035: 2570 0.035 - 0.071: 917 0.071 - 0.106: 307 0.106 - 0.141: 189 0.141 - 0.177: 13 Chirality restraints: 3996 Sorted by residual: chirality pdb=" CA ILE D 260 " pdb=" N ILE D 260 " pdb=" C ILE D 260 " pdb=" CB ILE D 260 " both_signs ideal model delta sigma weight residual False 2.43 2.61 -0.18 2.00e-01 2.50e+01 7.82e-01 chirality pdb=" CA ILE C 260 " pdb=" N ILE C 260 " pdb=" C ILE C 260 " pdb=" CB ILE C 260 " both_signs ideal model delta sigma weight residual False 2.43 2.61 -0.17 2.00e-01 2.50e+01 7.51e-01 chirality pdb=" CA ILE B 114 " pdb=" N ILE B 114 " pdb=" C ILE B 114 " pdb=" CB ILE B 114 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.14e-01 ... (remaining 3993 not shown) Planarity restraints: 4396 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER C 60 " 0.036 5.00e-02 4.00e+02 5.43e-02 4.72e+00 pdb=" N PRO C 61 " -0.094 5.00e-02 4.00e+02 pdb=" CA PRO C 61 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO C 61 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER D 60 " -0.036 5.00e-02 4.00e+02 5.41e-02 4.68e+00 pdb=" N PRO D 61 " 0.094 5.00e-02 4.00e+02 pdb=" CA PRO D 61 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO D 61 " -0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER A 60 " -0.031 5.00e-02 4.00e+02 4.59e-02 3.38e+00 pdb=" N PRO A 61 " 0.079 5.00e-02 4.00e+02 pdb=" CA PRO A 61 " -0.023 5.00e-02 4.00e+02 pdb=" CD PRO A 61 " -0.026 5.00e-02 4.00e+02 ... (remaining 4393 not shown) Histogram of nonbonded interaction distances: 1.34 - 2.05: 23 2.05 - 2.76: 3892 2.76 - 3.48: 34933 3.48 - 4.19: 59751 4.19 - 4.90: 106430 Nonbonded interactions: 205029 Sorted by model distance: nonbonded pdb=" CG ASP K 5 " pdb=" N ARG K 102 " model vdw 1.339 3.350 nonbonded pdb=" CG ASP I 5 " pdb=" N ARG I 102 " model vdw 1.339 3.350 nonbonded pdb=" CG ASP J 5 " pdb=" N ARG J 102 " model vdw 1.339 3.350 nonbonded pdb=" CG ASP L 5 " pdb=" N ARG L 102 " model vdw 1.340 3.350 nonbonded pdb=" CG ASP J 3 " pdb=" N ARG J 101 " model vdw 1.341 3.350 ... (remaining 205024 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } ncs_group { reference = chain 'C' selection = chain 'D' } ncs_group { reference = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } 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: 8.480 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 18.050 Check model and map are aligned: 0.340 Set scattering table: 0.200 Process input model: 64.540 Find NCS groups from input model: 1.270 Set up NCS constraints: 0.170 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:13.100 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 106.180 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8441 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 : 0.003 0.037 25236 Z= 0.181 Angle : 0.576 9.917 34254 Z= 0.308 Chirality : 0.046 0.177 3996 Planarity : 0.004 0.054 4396 Dihedral : 13.882 88.642 9416 Min Nonbonded Distance : 1.339 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.69 % Favored : 96.25 % Rotamer: Outliers : 0.11 % Allowed : 0.38 % Favored : 99.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % 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: 0.15 (0.15), residues: 3202 helix: 1.54 (0.15), residues: 1238 sheet: -0.12 (0.24), residues: 440 loop : -1.06 (0.15), residues: 1524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP D 278 HIS 0.003 0.001 HIS C 327 PHE 0.011 0.001 PHE A 638 TYR 0.010 0.001 TYR B 519 ARG 0.002 0.000 ARG A 561 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 211 time to evaluate : 2.909 Fit side-chains revert: symmetry clash REVERT: B 476 MET cc_start: 0.9317 (mmm) cc_final: 0.9027 (tpt) REVERT: C 280 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7962 (mt-10) REVERT: D 280 GLU cc_start: 0.8319 (mt-10) cc_final: 0.7949 (mt-10) outliers start: 3 outliers final: 1 residues processed: 214 average time/residue: 1.4017 time to fit residues: 347.7448 Evaluate side-chains 144 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 143 time to evaluate : 2.927 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 5 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 268 optimal weight: 0.0670 chunk 241 optimal weight: 4.9990 chunk 133 optimal weight: 0.9990 chunk 82 optimal weight: 7.9990 chunk 162 optimal weight: 10.0000 chunk 128 optimal weight: 2.9990 chunk 249 optimal weight: 0.0010 chunk 96 optimal weight: 0.2980 chunk 151 optimal weight: 4.9990 chunk 185 optimal weight: 3.9990 chunk 288 optimal weight: 2.9990 overall best weight: 0.8728 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 586 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 586 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 247 GLN ** C 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 713 HIS D 247 GLN ** D 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8459 moved from start: 0.0595 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 25236 Z= 0.187 Angle : 0.497 7.812 34254 Z= 0.261 Chirality : 0.044 0.157 3996 Planarity : 0.004 0.054 4396 Dihedral : 8.098 89.755 3658 Min Nonbonded Distance : 1.932 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.47 % Favored : 96.44 % Rotamer: Outliers : 0.99 % Allowed : 7.69 % Favored : 91.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % 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: 0.20 (0.15), residues: 3202 helix: 1.55 (0.15), residues: 1230 sheet: -0.06 (0.23), residues: 500 loop : -1.03 (0.15), residues: 1472 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 278 HIS 0.003 0.001 HIS D 650 PHE 0.009 0.001 PHE C 638 TYR 0.015 0.001 TYR A 252 ARG 0.005 0.000 ARG K 101 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 183 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 157 time to evaluate : 2.709 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 586 HIS cc_start: 0.6529 (OUTLIER) cc_final: 0.6192 (m90) REVERT: B 252 TYR cc_start: 0.7825 (t80) cc_final: 0.7529 (t80) REVERT: B 586 HIS cc_start: 0.6517 (OUTLIER) cc_final: 0.6217 (m90) REVERT: C 280 GLU cc_start: 0.8296 (mt-10) cc_final: 0.7990 (mt-10) REVERT: D 243 PHE cc_start: 0.7713 (t80) cc_final: 0.7490 (t80) REVERT: D 280 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7936 (mt-10) outliers start: 26 outliers final: 10 residues processed: 173 average time/residue: 1.2342 time to fit residues: 252.4455 Evaluate side-chains 151 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 139 time to evaluate : 2.711 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 LEU Chi-restraints excluded: chain A residue 82 GLU Chi-restraints excluded: chain A residue 103 GLU Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 103 GLU Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain L residue 5 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 160 optimal weight: 9.9990 chunk 89 optimal weight: 4.9990 chunk 240 optimal weight: 2.9990 chunk 196 optimal weight: 2.9990 chunk 79 optimal weight: 30.0000 chunk 289 optimal weight: 0.6980 chunk 312 optimal weight: 2.9990 chunk 257 optimal weight: 0.8980 chunk 286 optimal weight: 3.9990 chunk 98 optimal weight: 2.9990 chunk 232 optimal weight: 4.9990 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 586 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 586 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 247 GLN ** C 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 394 ASN D 247 GLN ** D 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 394 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8510 moved from start: 0.0999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 25236 Z= 0.351 Angle : 0.543 7.701 34254 Z= 0.286 Chirality : 0.047 0.155 3996 Planarity : 0.004 0.052 4396 Dihedral : 8.018 87.080 3658 Min Nonbonded Distance : 1.888 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.12 % Favored : 95.82 % Rotamer: Outliers : 1.68 % Allowed : 9.41 % Favored : 88.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % 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: 0.15 (0.15), residues: 3202 helix: 1.49 (0.15), residues: 1226 sheet: -0.17 (0.24), residues: 462 loop : -0.97 (0.15), residues: 1514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP D 278 HIS 0.003 0.001 HIS C 544 PHE 0.013 0.002 PHE A 638 TYR 0.014 0.001 TYR A 252 ARG 0.004 0.000 ARG D 301 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 196 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 152 time to evaluate : 2.975 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 252 TYR cc_start: 0.7717 (t80) cc_final: 0.7449 (t80) REVERT: A 586 HIS cc_start: 0.6507 (OUTLIER) cc_final: 0.6211 (m90) REVERT: A 732 MET cc_start: 0.7939 (mmm) cc_final: 0.7425 (mmp) REVERT: B 94 MET cc_start: 0.8422 (mtp) cc_final: 0.8216 (mtp) REVERT: B 252 TYR cc_start: 0.7789 (t80) cc_final: 0.7482 (t80) REVERT: B 586 HIS cc_start: 0.6504 (OUTLIER) cc_final: 0.6193 (m90) REVERT: C 124 TYR cc_start: 0.7630 (t80) cc_final: 0.7428 (t80) REVERT: C 280 GLU cc_start: 0.8390 (mt-10) cc_final: 0.8007 (mt-10) REVERT: D 243 PHE cc_start: 0.7662 (t80) cc_final: 0.7459 (t80) REVERT: D 247 GLN cc_start: 0.7812 (mm-40) cc_final: 0.7569 (pm20) REVERT: D 280 GLU cc_start: 0.8368 (mt-10) cc_final: 0.7933 (mt-10) REVERT: D 298 ILE cc_start: 0.8593 (OUTLIER) cc_final: 0.8352 (mt) outliers start: 44 outliers final: 25 residues processed: 180 average time/residue: 1.1401 time to fit residues: 245.3761 Evaluate side-chains 173 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 145 time to evaluate : 2.699 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 LEU Chi-restraints excluded: chain A residue 82 GLU Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 103 GLU Chi-restraints excluded: chain A residue 107 THR Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 103 GLU Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 459 MET Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 275 VAL Chi-restraints excluded: chain D residue 298 ILE Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 459 MET Chi-restraints excluded: chain L residue 5 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 285 optimal weight: 6.9990 chunk 217 optimal weight: 0.8980 chunk 150 optimal weight: 0.8980 chunk 32 optimal weight: 7.9990 chunk 138 optimal weight: 2.9990 chunk 194 optimal weight: 0.9990 chunk 290 optimal weight: 0.9980 chunk 307 optimal weight: 2.9990 chunk 151 optimal weight: 1.9990 chunk 275 optimal weight: 0.7980 chunk 82 optimal weight: 7.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 394 ASN ** D 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 394 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8474 moved from start: 0.1030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 25236 Z= 0.184 Angle : 0.484 7.965 34254 Z= 0.255 Chirality : 0.044 0.154 3996 Planarity : 0.004 0.053 4396 Dihedral : 7.724 88.215 3658 Min Nonbonded Distance : 1.917 Molprobity Statistics. All-atom Clashscore : 6.60 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.78 % Favored : 96.16 % Rotamer: Outliers : 2.14 % Allowed : 11.06 % Favored : 86.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % 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: 0.24 (0.15), residues: 3202 helix: 1.58 (0.15), residues: 1228 sheet: -0.09 (0.23), residues: 498 loop : -0.98 (0.15), residues: 1476 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP D 278 HIS 0.002 0.000 HIS C 650 PHE 0.009 0.001 PHE C 638 TYR 0.012 0.001 TYR A 252 ARG 0.003 0.000 ARG C 301 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 205 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 149 time to evaluate : 2.797 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 149 GLN cc_start: 0.8048 (OUTLIER) cc_final: 0.7243 (tp40) REVERT: A 252 TYR cc_start: 0.7726 (t80) cc_final: 0.7451 (t80) REVERT: A 586 HIS cc_start: 0.6491 (OUTLIER) cc_final: 0.6164 (m90) REVERT: A 732 MET cc_start: 0.7991 (mmm) cc_final: 0.7263 (mmm) REVERT: B 586 HIS cc_start: 0.6488 (OUTLIER) cc_final: 0.5534 (m90) REVERT: C 168 GLU cc_start: 0.8111 (mm-30) cc_final: 0.7895 (mm-30) REVERT: C 280 GLU cc_start: 0.8348 (mt-10) cc_final: 0.7952 (mt-10) REVERT: D 168 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7766 (mm-30) REVERT: D 280 GLU cc_start: 0.8286 (mt-10) cc_final: 0.7878 (mt-10) outliers start: 56 outliers final: 27 residues processed: 188 average time/residue: 1.1081 time to fit residues: 249.1706 Evaluate side-chains 171 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 141 time to evaluate : 2.715 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 LEU Chi-restraints excluded: chain A residue 33 TYR Chi-restraints excluded: chain A residue 82 GLU Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 103 GLU Chi-restraints excluded: chain A residue 107 THR Chi-restraints excluded: chain A residue 149 GLN Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 33 TYR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 103 GLU Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain B residue 631 VAL Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 459 MET Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 275 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 459 MET Chi-restraints excluded: chain L residue 5 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 255 optimal weight: 7.9990 chunk 174 optimal weight: 5.9990 chunk 4 optimal weight: 0.6980 chunk 228 optimal weight: 0.0870 chunk 126 optimal weight: 0.4980 chunk 262 optimal weight: 0.7980 chunk 212 optimal weight: 10.0000 chunk 0 optimal weight: 5.9990 chunk 156 optimal weight: 3.9990 chunk 275 optimal weight: 9.9990 chunk 77 optimal weight: 9.9990 overall best weight: 1.2160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 394 ASN ** D 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 394 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8483 moved from start: 0.1142 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 25236 Z= 0.222 Angle : 0.491 8.592 34254 Z= 0.259 Chirality : 0.044 0.154 3996 Planarity : 0.004 0.052 4396 Dihedral : 7.601 87.792 3658 Min Nonbonded Distance : 1.914 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.78 % Favored : 96.16 % Rotamer: Outliers : 2.45 % Allowed : 11.32 % Favored : 86.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.15), residues: 3202 helix: 1.58 (0.15), residues: 1240 sheet: -0.11 (0.23), residues: 500 loop : -0.96 (0.15), residues: 1462 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 278 HIS 0.003 0.001 HIS D 544 PHE 0.010 0.001 PHE B 638 TYR 0.013 0.001 TYR D 285 ARG 0.003 0.000 ARG C 301 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 146 time to evaluate : 2.840 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 149 GLN cc_start: 0.8043 (OUTLIER) cc_final: 0.7260 (tp40) REVERT: A 252 TYR cc_start: 0.7728 (t80) cc_final: 0.7401 (t80) REVERT: A 586 HIS cc_start: 0.6471 (OUTLIER) cc_final: 0.5466 (m90) REVERT: A 732 MET cc_start: 0.7827 (mmm) cc_final: 0.7573 (mmm) REVERT: A 745 ASP cc_start: 0.8002 (OUTLIER) cc_final: 0.7705 (m-30) REVERT: B 586 HIS cc_start: 0.6460 (OUTLIER) cc_final: 0.5458 (m90) REVERT: C 168 GLU cc_start: 0.8052 (mm-30) cc_final: 0.7786 (mm-30) REVERT: C 280 GLU cc_start: 0.8349 (mt-10) cc_final: 0.7984 (mt-10) REVERT: D 168 GLU cc_start: 0.7972 (mm-30) cc_final: 0.7708 (mm-30) REVERT: D 280 GLU cc_start: 0.8363 (mt-10) cc_final: 0.7947 (mt-10) outliers start: 64 outliers final: 32 residues processed: 194 average time/residue: 1.0878 time to fit residues: 254.3552 Evaluate side-chains 178 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 142 time to evaluate : 2.672 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 LEU Chi-restraints excluded: chain A residue 33 TYR Chi-restraints excluded: chain A residue 82 GLU Chi-restraints excluded: chain A residue 103 GLU Chi-restraints excluded: chain A residue 107 THR Chi-restraints excluded: chain A residue 149 GLN Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 264 ASP Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 631 VAL Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 33 TYR Chi-restraints excluded: chain B residue 82 GLU Chi-restraints excluded: chain B residue 103 GLU Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 264 ASP Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain B residue 631 VAL Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 459 MET Chi-restraints excluded: chain C residue 631 VAL Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 275 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 459 MET Chi-restraints excluded: chain D residue 631 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 103 optimal weight: 6.9990 chunk 276 optimal weight: 5.9990 chunk 60 optimal weight: 4.9990 chunk 180 optimal weight: 0.7980 chunk 75 optimal weight: 7.9990 chunk 307 optimal weight: 3.9990 chunk 255 optimal weight: 7.9990 chunk 142 optimal weight: 0.8980 chunk 25 optimal weight: 6.9990 chunk 101 optimal weight: 3.9990 chunk 161 optimal weight: 20.0000 overall best weight: 2.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 394 ASN ** D 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 394 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8529 moved from start: 0.1456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.049 25236 Z= 0.465 Angle : 0.589 8.642 34254 Z= 0.311 Chirality : 0.049 0.166 3996 Planarity : 0.004 0.050 4396 Dihedral : 7.824 84.931 3656 Min Nonbonded Distance : 1.858 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.40 % Favored : 95.53 % Rotamer: Outliers : 1.72 % Allowed : 12.51 % Favored : 85.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.14), residues: 3202 helix: 1.32 (0.15), residues: 1248 sheet: -0.12 (0.24), residues: 452 loop : -0.95 (0.15), residues: 1502 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP D 278 HIS 0.005 0.001 HIS B 327 PHE 0.016 0.002 PHE A 638 TYR 0.015 0.002 TYR A 116 ARG 0.005 0.000 ARG A 418 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 183 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 138 time to evaluate : 2.746 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 149 GLN cc_start: 0.8072 (OUTLIER) cc_final: 0.7283 (tp40) REVERT: A 252 TYR cc_start: 0.7698 (t80) cc_final: 0.7370 (t80) REVERT: A 586 HIS cc_start: 0.6402 (OUTLIER) cc_final: 0.5394 (m90) REVERT: A 732 MET cc_start: 0.7932 (mmm) cc_final: 0.7593 (mmm) REVERT: A 745 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7552 (m-30) REVERT: B 586 HIS cc_start: 0.6399 (OUTLIER) cc_final: 0.5398 (m90) REVERT: C 168 GLU cc_start: 0.8005 (mm-30) cc_final: 0.7775 (mm-30) REVERT: C 280 GLU cc_start: 0.8398 (mt-10) cc_final: 0.8046 (mt-10) REVERT: D 168 GLU cc_start: 0.7969 (mm-30) cc_final: 0.7700 (mm-30) REVERT: D 280 GLU cc_start: 0.8398 (mt-10) cc_final: 0.8011 (mt-10) outliers start: 45 outliers final: 29 residues processed: 174 average time/residue: 1.1851 time to fit residues: 245.2426 Evaluate side-chains 169 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 136 time to evaluate : 2.777 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 THR Chi-restraints excluded: chain A residue 32 LEU Chi-restraints excluded: chain A residue 82 GLU Chi-restraints excluded: chain A residue 103 GLU Chi-restraints excluded: chain A residue 107 THR Chi-restraints excluded: chain A residue 149 GLN Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 307 ASP Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 631 VAL Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 103 GLU Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 307 ASP Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 459 MET Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 275 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 459 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 296 optimal weight: 0.8980 chunk 34 optimal weight: 0.9980 chunk 175 optimal weight: 0.9990 chunk 224 optimal weight: 0.8980 chunk 174 optimal weight: 4.9990 chunk 259 optimal weight: 0.5980 chunk 171 optimal weight: 5.9990 chunk 306 optimal weight: 1.9990 chunk 191 optimal weight: 0.8980 chunk 186 optimal weight: 2.9990 chunk 141 optimal weight: 0.5980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8477 moved from start: 0.1345 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 25236 Z= 0.169 Angle : 0.490 8.801 34254 Z= 0.256 Chirality : 0.044 0.159 3996 Planarity : 0.004 0.052 4396 Dihedral : 7.509 86.160 3656 Min Nonbonded Distance : 1.919 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.50 % Favored : 96.44 % Rotamer: Outliers : 1.87 % Allowed : 12.82 % Favored : 85.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.15), residues: 3202 helix: 1.54 (0.15), residues: 1250 sheet: -0.10 (0.23), residues: 500 loop : -0.94 (0.16), residues: 1452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 278 HIS 0.002 0.001 HIS D 650 PHE 0.010 0.001 PHE C 638 TYR 0.012 0.001 TYR B 252 ARG 0.002 0.000 ARG D 465 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 145 time to evaluate : 2.747 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 149 GLN cc_start: 0.8039 (OUTLIER) cc_final: 0.7261 (tp40) REVERT: A 586 HIS cc_start: 0.6402 (OUTLIER) cc_final: 0.6035 (m90) REVERT: A 732 MET cc_start: 0.7951 (mmm) cc_final: 0.7642 (mmm) REVERT: A 745 ASP cc_start: 0.7915 (OUTLIER) cc_final: 0.7559 (m-30) REVERT: B 586 HIS cc_start: 0.6393 (OUTLIER) cc_final: 0.6020 (m90) REVERT: C 168 GLU cc_start: 0.8005 (mm-30) cc_final: 0.7736 (mm-30) REVERT: C 280 GLU cc_start: 0.8381 (mt-10) cc_final: 0.8029 (mt-10) REVERT: D 168 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7699 (mm-30) outliers start: 49 outliers final: 26 residues processed: 181 average time/residue: 1.1219 time to fit residues: 243.2006 Evaluate side-chains 166 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 136 time to evaluate : 2.941 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 82 GLU Chi-restraints excluded: chain A residue 103 GLU Chi-restraints excluded: chain A residue 107 THR Chi-restraints excluded: chain A residue 149 GLN Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 631 VAL Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain A residue 814 GLU Chi-restraints excluded: chain B residue 82 GLU Chi-restraints excluded: chain B residue 103 GLU Chi-restraints excluded: chain B residue 107 THR Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain B residue 631 VAL Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 814 GLU Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 459 MET Chi-restraints excluded: chain C residue 631 VAL Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 275 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 459 MET Chi-restraints excluded: chain D residue 631 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 189 optimal weight: 5.9990 chunk 122 optimal weight: 20.0000 chunk 183 optimal weight: 0.8980 chunk 92 optimal weight: 5.9990 chunk 60 optimal weight: 4.9990 chunk 59 optimal weight: 0.9990 chunk 194 optimal weight: 0.0020 chunk 208 optimal weight: 9.9990 chunk 151 optimal weight: 0.7980 chunk 28 optimal weight: 7.9990 chunk 240 optimal weight: 0.7980 overall best weight: 0.6990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.1377 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 25236 Z= 0.159 Angle : 0.482 8.864 34254 Z= 0.251 Chirality : 0.044 0.161 3996 Planarity : 0.004 0.051 4396 Dihedral : 7.272 87.766 3656 Min Nonbonded Distance : 1.942 Molprobity Statistics. All-atom Clashscore : 7.06 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.65 % Favored : 96.28 % Rotamer: Outliers : 1.68 % Allowed : 13.08 % Favored : 85.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % 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: 0.36 (0.15), residues: 3202 helix: 1.64 (0.15), residues: 1256 sheet: -0.11 (0.22), residues: 556 loop : -0.90 (0.16), residues: 1390 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 278 HIS 0.005 0.001 HIS A 83 PHE 0.009 0.001 PHE C 638 TYR 0.012 0.001 TYR B 252 ARG 0.002 0.000 ARG C 301 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 188 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 144 time to evaluate : 2.949 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 586 HIS cc_start: 0.6362 (OUTLIER) cc_final: 0.5950 (m90) REVERT: A 629 ASP cc_start: 0.7605 (OUTLIER) cc_final: 0.7172 (p0) REVERT: A 732 MET cc_start: 0.7869 (mmm) cc_final: 0.7512 (mmm) REVERT: A 745 ASP cc_start: 0.7892 (OUTLIER) cc_final: 0.7538 (m-30) REVERT: B 586 HIS cc_start: 0.6356 (OUTLIER) cc_final: 0.5948 (m90) REVERT: B 745 ASP cc_start: 0.7831 (OUTLIER) cc_final: 0.7581 (m-30) REVERT: C 168 GLU cc_start: 0.7997 (mm-30) cc_final: 0.7752 (mm-30) REVERT: C 280 GLU cc_start: 0.8357 (mt-10) cc_final: 0.7988 (mt-10) REVERT: D 168 GLU cc_start: 0.7936 (mm-30) cc_final: 0.7675 (mm-30) outliers start: 44 outliers final: 25 residues processed: 180 average time/residue: 1.1916 time to fit residues: 254.8678 Evaluate side-chains 166 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 136 time to evaluate : 3.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 82 GLU Chi-restraints excluded: chain A residue 103 GLU Chi-restraints excluded: chain A residue 107 THR Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 629 ASP Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 745 ASP Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain A residue 814 GLU Chi-restraints excluded: chain B residue 82 GLU Chi-restraints excluded: chain B residue 103 GLU Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 814 GLU Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 459 MET Chi-restraints excluded: chain C residue 631 VAL Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 275 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 459 MET Chi-restraints excluded: chain D residue 631 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 278 optimal weight: 7.9990 chunk 293 optimal weight: 0.6980 chunk 267 optimal weight: 1.9990 chunk 285 optimal weight: 5.9990 chunk 171 optimal weight: 5.9990 chunk 124 optimal weight: 0.0770 chunk 224 optimal weight: 3.9990 chunk 87 optimal weight: 5.9990 chunk 258 optimal weight: 2.9990 chunk 270 optimal weight: 6.9990 chunk 284 optimal weight: 0.9980 overall best weight: 1.3542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 373 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8488 moved from start: 0.1483 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 25236 Z= 0.246 Angle : 0.512 8.661 34254 Z= 0.265 Chirality : 0.045 0.177 3996 Planarity : 0.004 0.048 4396 Dihedral : 7.303 87.790 3656 Min Nonbonded Distance : 1.915 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.78 % Favored : 96.16 % Rotamer: Outliers : 1.38 % Allowed : 13.85 % Favored : 84.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % 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: 0.31 (0.15), residues: 3202 helix: 1.54 (0.15), residues: 1270 sheet: -0.06 (0.23), residues: 500 loop : -0.91 (0.16), residues: 1432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP B 278 HIS 0.003 0.001 HIS D 544 PHE 0.011 0.001 PHE B 638 TYR 0.011 0.001 TYR A 519 ARG 0.002 0.000 ARG D 458 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 133 time to evaluate : 2.700 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 586 HIS cc_start: 0.6403 (OUTLIER) cc_final: 0.5949 (m90) REVERT: A 732 MET cc_start: 0.7832 (mmm) cc_final: 0.7491 (mmm) REVERT: B 586 HIS cc_start: 0.6403 (OUTLIER) cc_final: 0.5996 (m90) REVERT: B 839 ILE cc_start: 0.5053 (OUTLIER) cc_final: 0.4803 (pp) REVERT: C 168 GLU cc_start: 0.7976 (mm-30) cc_final: 0.7736 (mm-30) REVERT: C 280 GLU cc_start: 0.8374 (mt-10) cc_final: 0.8002 (mt-10) REVERT: D 168 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7698 (mm-30) outliers start: 36 outliers final: 26 residues processed: 161 average time/residue: 1.2521 time to fit residues: 239.3835 Evaluate side-chains 160 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 131 time to evaluate : 2.714 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 THR Chi-restraints excluded: chain A residue 82 GLU Chi-restraints excluded: chain A residue 103 GLU Chi-restraints excluded: chain A residue 107 THR Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 684 ILE Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain A residue 814 GLU Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 82 GLU Chi-restraints excluded: chain B residue 103 GLU Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 814 GLU Chi-restraints excluded: chain B residue 839 ILE Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 459 MET Chi-restraints excluded: chain C residue 631 VAL Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 275 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 459 MET Chi-restraints excluded: chain D residue 631 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 187 optimal weight: 0.9990 chunk 302 optimal weight: 3.9990 chunk 184 optimal weight: 7.9990 chunk 143 optimal weight: 3.9990 chunk 209 optimal weight: 10.0000 chunk 316 optimal weight: 0.7980 chunk 291 optimal weight: 0.3980 chunk 252 optimal weight: 0.9990 chunk 26 optimal weight: 9.9990 chunk 194 optimal weight: 0.5980 chunk 154 optimal weight: 3.9990 overall best weight: 0.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 373 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8464 moved from start: 0.1489 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 25236 Z= 0.167 Angle : 0.484 8.812 34254 Z= 0.249 Chirality : 0.044 0.157 3996 Planarity : 0.004 0.048 4396 Dihedral : 7.105 89.769 3656 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 7.16 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.53 % Favored : 96.41 % Rotamer: Outliers : 1.38 % Allowed : 13.66 % Favored : 84.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % 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: 0.40 (0.15), residues: 3202 helix: 1.64 (0.15), residues: 1266 sheet: -0.08 (0.22), residues: 556 loop : -0.87 (0.16), residues: 1380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP D 278 HIS 0.002 0.000 HIS C 650 PHE 0.010 0.001 PHE C 638 TYR 0.012 0.001 TYR B 252 ARG 0.002 0.000 ARG C 301 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6404 Ramachandran restraints generated. 3202 Oldfield, 0 Emsley, 3202 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 138 time to evaluate : 2.801 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 149 GLN cc_start: 0.8033 (OUTLIER) cc_final: 0.7220 (tp40) REVERT: A 586 HIS cc_start: 0.6349 (OUTLIER) cc_final: 0.5893 (m90) REVERT: A 839 ILE cc_start: 0.5066 (OUTLIER) cc_final: 0.4790 (pp) REVERT: B 149 GLN cc_start: 0.8039 (OUTLIER) cc_final: 0.7230 (tp40) REVERT: B 586 HIS cc_start: 0.6344 (OUTLIER) cc_final: 0.5890 (m90) REVERT: B 839 ILE cc_start: 0.5053 (OUTLIER) cc_final: 0.4804 (pp) REVERT: C 168 GLU cc_start: 0.7976 (mm-30) cc_final: 0.7752 (mm-30) REVERT: C 280 GLU cc_start: 0.8360 (mt-10) cc_final: 0.7998 (mt-10) REVERT: D 168 GLU cc_start: 0.7930 (mm-30) cc_final: 0.7684 (mm-30) outliers start: 36 outliers final: 24 residues processed: 168 average time/residue: 1.2106 time to fit residues: 241.2149 Evaluate side-chains 166 residues out of total 2622 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 136 time to evaluate : 3.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 THR Chi-restraints excluded: chain A residue 82 GLU Chi-restraints excluded: chain A residue 103 GLU Chi-restraints excluded: chain A residue 107 THR Chi-restraints excluded: chain A residue 149 GLN Chi-restraints excluded: chain A residue 151 LEU Chi-restraints excluded: chain A residue 586 HIS Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain A residue 814 GLU Chi-restraints excluded: chain A residue 839 ILE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 103 GLU Chi-restraints excluded: chain B residue 149 GLN Chi-restraints excluded: chain B residue 151 LEU Chi-restraints excluded: chain B residue 586 HIS Chi-restraints excluded: chain B residue 684 ILE Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 814 GLU Chi-restraints excluded: chain B residue 839 ILE Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 275 VAL Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 459 MET Chi-restraints excluded: chain C residue 631 VAL Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 275 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 459 MET Chi-restraints excluded: chain D residue 631 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 200 optimal weight: 4.9990 chunk 268 optimal weight: 2.9990 chunk 77 optimal weight: 8.9990 chunk 232 optimal weight: 0.8980 chunk 37 optimal weight: 6.9990 chunk 70 optimal weight: 0.7980 chunk 252 optimal weight: 0.6980 chunk 105 optimal weight: 3.9990 chunk 259 optimal weight: 7.9990 chunk 31 optimal weight: 2.9990 chunk 46 optimal weight: 0.9980 overall best weight: 1.2782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 327 HIS ** B 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 373 GLN ** C 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 541 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4002 r_free = 0.4002 target = 0.148839 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3163 r_free = 0.3163 target = 0.088282 restraints weight = 36609.869| |-----------------------------------------------------------------------------| r_work (start): 0.3091 rms_B_bonded: 2.64 r_work: 0.2928 rms_B_bonded: 3.23 restraints_weight: 0.5000 r_work: 0.2796 rms_B_bonded: 4.84 restraints_weight: 0.2500 r_work (final): 0.2796 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8764 moved from start: 0.1560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 25236 Z= 0.232 Angle : 0.505 8.795 34254 Z= 0.261 Chirality : 0.045 0.158 3996 Planarity : 0.004 0.047 4396 Dihedral : 7.147 89.283 3656 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.69 % Favored : 96.28 % Rotamer: Outliers : 1.38 % Allowed : 13.89 % Favored : 84.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % 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: 0.37 (0.15), residues: 3202 helix: 1.59 (0.15), residues: 1264 sheet: -0.01 (0.22), residues: 554 loop : -0.90 (0.16), residues: 1384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP D 278 HIS 0.003 0.001 HIS D 544 PHE 0.011 0.001 PHE B 480 TYR 0.011 0.001 TYR A 519 ARG 0.003 0.000 ARG A 731 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7490.06 seconds wall clock time: 135 minutes 29.13 seconds (8129.13 seconds total)