Starting phenix.real_space_refine on Thu May 15 18:15:15 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8fyd_29565/05_2025/8fyd_29565.cif Found real_map, /net/cci-nas-00/data/ceres_data/8fyd_29565/05_2025/8fyd_29565.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8fyd_29565/05_2025/8fyd_29565.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8fyd_29565/05_2025/8fyd_29565.map" model { file = "/net/cci-nas-00/data/ceres_data/8fyd_29565/05_2025/8fyd_29565.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8fyd_29565/05_2025/8fyd_29565.cif" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.018 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 154 5.49 5 S 32 5.16 5 C 8107 2.51 5 N 2481 2.21 5 O 2838 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 4 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 13612 Number of models: 1 Model: "" Number of chains: 10 Chain: "J" Number of atoms: 1005 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 1005 Classifications: {'DNA': 49} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 48} Chain: "A" Number of atoms: 746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 746 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 4, 'TRANS': 88} Chain: "B" Number of atoms: 2295 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2295 Classifications: {'peptide': 292} Link IDs: {'PTRANS': 11, 'TRANS': 280} Chain: "C" Number of atoms: 2163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 278, 2163 Classifications: {'peptide': 278} Link IDs: {'PTRANS': 10, 'TRANS': 267} Chain: "D" Number of atoms: 746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 746 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 4, 'TRANS': 88} Chain: "E" Number of atoms: 2261 Number of conformers: 1 Conformer: "" Number of residues, atoms: 288, 2261 Classifications: {'peptide': 288} Link IDs: {'PTRANS': 10, 'TRANS': 277} Chain breaks: 1 Chain: "F" Number of atoms: 2188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 281, 2188 Classifications: {'peptide': 281} Link IDs: {'PTRANS': 10, 'TRANS': 270} Chain: "G" Number of atoms: 1330 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 64, 1308 Classifications: {'DNA': 64} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 63} Conformer: "B" Number of residues, atoms: 64, 1308 Classifications: {'DNA': 64} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 63} bond proxies already assigned to first conformer: 1440 Chain: "H" Number of atoms: 613 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 613 Classifications: {'DNA': 30} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 29} Chain: "I" Number of atoms: 265 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 265 Classifications: {'DNA': 13} Link IDs: {'rna3p': 12} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" P A DG G 29 " occ=0.61 ... (42 atoms not shown) pdb=" C4 B DG G 29 " occ=0.39 Time building chain proxies: 9.16, per 1000 atoms: 0.67 Number of scatterers: 13612 At special positions: 0 Unit cell: (115.96, 95.89, 154.985, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 32 16.00 P 154 15.00 O 2838 8.00 N 2481 7.00 C 8107 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 - 3.00 Amino acid : True - 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: 3.54 Conformation dependent library (CDL) restraints added in 1.5 seconds 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2446 Finding SS restraints... Secondary structure from input PDB file: 56 helices and 7 sheets defined 52.8% alpha, 12.8% beta 61 base pairs and 119 stacking pairs defined. Time for finding SS restraints: 5.39 Creating SS restraints... Processing helix chain 'A' and resid 12 through 19 Processing helix chain 'A' and resid 20 through 22 No H-bonds generated for 'chain 'A' and resid 20 through 22' Processing helix chain 'A' and resid 36 through 51 Processing helix chain 'B' and resid 51 through 55 Processing helix chain 'B' and resid 68 through 76 removed outlier: 3.629A pdb=" N ASP B 76 " --> pdb=" O GLU B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 86 through 89 Processing helix chain 'B' and resid 97 through 101 Processing helix chain 'B' and resid 102 through 114 removed outlier: 4.253A pdb=" N ASN B 114 " --> pdb=" O GLU B 110 " (cutoff:3.500A) Processing helix chain 'B' and resid 114 through 130 removed outlier: 3.519A pdb=" N TYR B 126 " --> pdb=" O ALA B 122 " (cutoff:3.500A) Processing helix chain 'B' and resid 139 through 162 removed outlier: 3.730A pdb=" N ARG B 152 " --> pdb=" O GLY B 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 180 through 205 removed outlier: 4.271A pdb=" N LEU B 196 " --> pdb=" O ALA B 192 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL B 201 " --> pdb=" O VAL B 197 " (cutoff:3.500A) Processing helix chain 'B' and resid 219 through 231 removed outlier: 3.879A pdb=" N LEU B 228 " --> pdb=" O ASP B 224 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N TYR B 229 " --> pdb=" O VAL B 225 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ALA B 231 " --> pdb=" O ASP B 227 " (cutoff:3.500A) Processing helix chain 'B' and resid 233 through 244 Processing helix chain 'B' and resid 251 through 263 removed outlier: 3.793A pdb=" N ALA B 262 " --> pdb=" O ARG B 258 " (cutoff:3.500A) Processing helix chain 'B' and resid 266 through 280 removed outlier: 3.536A pdb=" N LYS B 270 " --> pdb=" O GLY B 266 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ARG B 271 " --> pdb=" O LYS B 267 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN B 277 " --> pdb=" O VAL B 273 " (cutoff:3.500A) Processing helix chain 'B' and resid 283 through 287 Processing helix chain 'B' and resid 298 through 303 Processing helix chain 'B' and resid 304 through 306 No H-bonds generated for 'chain 'B' and resid 304 through 306' Processing helix chain 'C' and resid 17 through 21 removed outlier: 3.930A pdb=" N ARG C 21 " --> pdb=" O VAL C 18 " (cutoff:3.500A) Processing helix chain 'C' and resid 51 through 53 No H-bonds generated for 'chain 'C' and resid 51 through 53' Processing helix chain 'C' and resid 68 through 77 removed outlier: 3.551A pdb=" N THR C 77 " --> pdb=" O LEU C 73 " (cutoff:3.500A) Processing helix chain 'C' and resid 102 through 114 removed outlier: 3.670A pdb=" N ASN C 114 " --> pdb=" O GLU C 110 " (cutoff:3.500A) Processing helix chain 'C' and resid 114 through 130 removed outlier: 3.808A pdb=" N ARG C 129 " --> pdb=" O MET C 125 " (cutoff:3.500A) Processing helix chain 'C' and resid 139 through 163 removed outlier: 3.553A pdb=" N ARG C 144 " --> pdb=" O MET C 140 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N SER C 145 " --> pdb=" O GLN C 141 " (cutoff:3.500A) Processing helix chain 'C' and resid 180 through 204 removed outlier: 3.829A pdb=" N GLN C 184 " --> pdb=" O ASP C 180 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA C 192 " --> pdb=" O ALA C 188 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU C 193 " --> pdb=" O ALA C 189 " (cutoff:3.500A) Processing helix chain 'C' and resid 219 through 231 removed outlier: 3.519A pdb=" N TYR C 223 " --> pdb=" O ARG C 219 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N TYR C 229 " --> pdb=" O VAL C 225 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N ALA C 231 " --> pdb=" O ASP C 227 " (cutoff:3.500A) Processing helix chain 'C' and resid 233 through 245 removed outlier: 3.949A pdb=" N ILE C 237 " --> pdb=" O ILE C 233 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA C 242 " --> pdb=" O ALA C 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 250 through 266 removed outlier: 3.518A pdb=" N ASP C 261 " --> pdb=" O LEU C 257 " (cutoff:3.500A) Processing helix chain 'C' and resid 267 through 278 Processing helix chain 'D' and resid 12 through 19 removed outlier: 3.537A pdb=" N ARG D 16 " --> pdb=" O PRO D 12 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY D 17 " --> pdb=" O GLN D 13 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 22 No H-bonds generated for 'chain 'D' and resid 20 through 22' Processing helix chain 'D' and resid 36 through 51 removed outlier: 3.551A pdb=" N ARG D 40 " --> pdb=" O ASN D 36 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU D 49 " --> pdb=" O ARG D 45 " (cutoff:3.500A) Processing helix chain 'E' and resid 68 through 77 removed outlier: 3.556A pdb=" N LEU E 73 " --> pdb=" O ARG E 69 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASP E 76 " --> pdb=" O GLU E 72 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 101 removed outlier: 3.611A pdb=" N ARG E 100 " --> pdb=" O ALA E 97 " (cutoff:3.500A) Processing helix chain 'E' and resid 102 through 114 removed outlier: 4.354A pdb=" N ASN E 114 " --> pdb=" O GLU E 110 " (cutoff:3.500A) Processing helix chain 'E' and resid 114 through 129 Processing helix chain 'E' and resid 139 through 162 removed outlier: 3.549A pdb=" N HIS E 146 " --> pdb=" O GLN E 142 " (cutoff:3.500A) Processing helix chain 'E' and resid 180 through 205 removed outlier: 3.518A pdb=" N ALA E 192 " --> pdb=" O ALA E 188 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU E 193 " --> pdb=" O ALA E 189 " (cutoff:3.500A) Processing helix chain 'E' and resid 219 through 231 removed outlier: 3.525A pdb=" N ASP E 227 " --> pdb=" O TYR E 223 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N LEU E 228 " --> pdb=" O ASP E 224 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N TYR E 229 " --> pdb=" O VAL E 225 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N ALA E 231 " --> pdb=" O ASP E 227 " (cutoff:3.500A) Processing helix chain 'E' and resid 233 through 245 Processing helix chain 'E' and resid 251 through 265 removed outlier: 3.912A pdb=" N ALA E 262 " --> pdb=" O ARG E 258 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ASP E 265 " --> pdb=" O ASP E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 266 through 280 removed outlier: 3.550A pdb=" N LYS E 274 " --> pdb=" O LYS E 270 " (cutoff:3.500A) Processing helix chain 'E' and resid 298 through 303 Processing helix chain 'E' and resid 304 through 306 No H-bonds generated for 'chain 'E' and resid 304 through 306' Processing helix chain 'F' and resid 11 through 15 Processing helix chain 'F' and resid 17 through 21 removed outlier: 4.018A pdb=" N ARG F 21 " --> pdb=" O VAL F 18 " (cutoff:3.500A) Processing helix chain 'F' and resid 51 through 55 Processing helix chain 'F' and resid 67 through 78 removed outlier: 3.938A pdb=" N VAL F 71 " --> pdb=" O SER F 67 " (cutoff:3.500A) Processing helix chain 'F' and resid 102 through 114 removed outlier: 3.747A pdb=" N ASN F 114 " --> pdb=" O GLU F 110 " (cutoff:3.500A) Processing helix chain 'F' and resid 114 through 130 removed outlier: 4.169A pdb=" N TYR F 126 " --> pdb=" O ALA F 122 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N GLN F 127 " --> pdb=" O ARG F 123 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N MET F 128 " --> pdb=" O ARG F 124 " (cutoff:3.500A) Processing helix chain 'F' and resid 139 through 163 removed outlier: 3.586A pdb=" N ARG F 152 " --> pdb=" O GLY F 148 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR F 155 " --> pdb=" O VAL F 151 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS F 160 " --> pdb=" O ARG F 156 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASN F 163 " --> pdb=" O SER F 159 " (cutoff:3.500A) Processing helix chain 'F' and resid 180 through 205 removed outlier: 3.885A pdb=" N GLN F 184 " --> pdb=" O ASP F 180 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA F 185 " --> pdb=" O PRO F 181 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU F 193 " --> pdb=" O ALA F 189 " (cutoff:3.500A) Processing helix chain 'F' and resid 219 through 229 removed outlier: 3.588A pdb=" N ASP F 227 " --> pdb=" O TYR F 223 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N TYR F 229 " --> pdb=" O VAL F 225 " (cutoff:3.500A) Processing helix chain 'F' and resid 233 through 244 removed outlier: 3.517A pdb=" N ILE F 237 " --> pdb=" O ILE F 233 " (cutoff:3.500A) Processing helix chain 'F' and resid 250 through 267 removed outlier: 3.893A pdb=" N LEU F 254 " --> pdb=" O ASP F 250 " (cutoff:3.500A) Processing helix chain 'F' and resid 267 through 280 removed outlier: 3.679A pdb=" N VAL F 273 " --> pdb=" O LEU F 269 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 24 through 27 removed outlier: 5.910A pdb=" N GLU A 25 " --> pdb=" O VAL A 32 " (cutoff:3.500A) removed outlier: 7.698A pdb=" N VAL A 32 " --> pdb=" O GLU A 25 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ALA A 27 " --> pdb=" O VAL A 30 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA A 56 " --> pdb=" O GLU A 73 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU A 71 " --> pdb=" O MET A 58 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 78 through 81 removed outlier: 6.608A pdb=" N ARG E 34 " --> pdb=" O SER E 67 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 91 through 94 removed outlier: 5.979A pdb=" N LEU B 58 " --> pdb=" O VAL B 82 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N VAL B 84 " --> pdb=" O LEU B 58 " (cutoff:3.500A) removed outlier: 5.648A pdb=" N LEU B 60 " --> pdb=" O VAL B 84 " (cutoff:3.500A) removed outlier: 7.757A pdb=" N VAL B 57 " --> pdb=" O ARG B 21 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N THR B 23 " --> pdb=" O VAL B 57 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N LEU B 59 " --> pdb=" O THR B 23 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N ILE B 25 " --> pdb=" O LEU B 59 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ALA B 22 " --> pdb=" O GLU B 291 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 309 through 310 removed outlier: 3.840A pdb=" N LYS B 31 " --> pdb=" O ALA B 42 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP B 65 " --> pdb=" O ALA B 30 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILE B 32 " --> pdb=" O ASP B 65 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N SER B 67 " --> pdb=" O ILE B 32 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N ARG B 34 " --> pdb=" O SER B 67 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N ARG C 34 " --> pdb=" O SER C 67 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ARG C 49 " --> pdb=" O ILE D 88 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N ILE D 88 " --> pdb=" O ARG C 49 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 22 through 27 removed outlier: 6.353A pdb=" N THR C 23 " --> pdb=" O VAL C 57 " (cutoff:3.500A) removed outlier: 7.536A pdb=" N LEU C 59 " --> pdb=" O THR C 23 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ILE C 25 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA C 80 " --> pdb=" O GLY C 56 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 24 through 27 removed outlier: 6.211A pdb=" N GLU D 25 " --> pdb=" O VAL D 32 " (cutoff:3.500A) removed outlier: 7.639A pdb=" N VAL D 32 " --> pdb=" O GLU D 25 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N ALA D 27 " --> pdb=" O VAL D 30 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N MET D 3 " --> pdb=" O ALA D 61 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA D 61 " --> pdb=" O MET D 3 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ALA D 56 " --> pdb=" O GLU D 73 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU D 73 " --> pdb=" O ALA D 56 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N PHE D 60 " --> pdb=" O ASP D 69 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 289 through 293 removed outlier: 6.571A pdb=" N ALA E 22 " --> pdb=" O GLU E 291 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N LEU E 293 " --> pdb=" O ALA E 22 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N PHE E 24 " --> pdb=" O LEU E 293 " (cutoff:3.500A) removed outlier: 8.405A pdb=" N VAL E 57 " --> pdb=" O ARG E 21 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N THR E 23 " --> pdb=" O VAL E 57 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N LEU E 59 " --> pdb=" O THR E 23 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N ILE E 25 " --> pdb=" O LEU E 59 " (cutoff:3.500A) removed outlier: 5.735A pdb=" N LEU E 58 " --> pdb=" O VAL E 82 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL E 84 " --> pdb=" O LEU E 58 " (cutoff:3.500A) removed outlier: 5.731A pdb=" N LEU E 60 " --> pdb=" O VAL E 84 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N LEU E 81 " --> pdb=" O GLY E 95 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N VAL F 89 " --> pdb=" O GLY F 85 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N GLY F 85 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N LEU F 58 " --> pdb=" O VAL F 82 " (cutoff:3.500A) removed outlier: 7.581A pdb=" N VAL F 84 " --> pdb=" O LEU F 58 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N LEU F 60 " --> pdb=" O VAL F 84 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE F 25 " --> pdb=" O VAL F 57 " (cutoff:3.500A) 513 hydrogen bonds defined for protein. 1467 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 157 hydrogen bonds 314 hydrogen bond angles 0 basepair planarities 61 basepair parallelities 120 stacking parallelities Total time for adding SS restraints: 4.41 Time building geometry restraints manager: 4.12 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 3797 1.34 - 1.46: 3112 1.46 - 1.57: 6912 1.57 - 1.69: 308 1.69 - 1.81: 62 Bond restraints: 14191 Sorted by residual: bond pdb=" O3' DC J 21 " pdb=" P DT J 22 " ideal model delta sigma weight residual 1.607 1.638 -0.031 1.50e-02 4.44e+03 4.38e+00 bond pdb=" O3' DG J 20 " pdb=" P DC J 21 " ideal model delta sigma weight residual 1.607 1.638 -0.031 1.50e-02 4.44e+03 4.32e+00 bond pdb=" O3' DT G 30 " pdb=" P DC G 31 " ideal model delta sigma weight residual 1.607 1.629 -0.022 1.50e-02 4.44e+03 2.19e+00 bond pdb=" O3' DA J 32 " pdb=" P DA J 33 " ideal model delta sigma weight residual 1.607 1.626 -0.019 1.50e-02 4.44e+03 1.64e+00 bond pdb=" C3' DG G 8 " pdb=" O3' DG G 8 " ideal model delta sigma weight residual 1.422 1.460 -0.038 3.00e-02 1.11e+03 1.59e+00 ... (remaining 14186 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.43: 19221 1.43 - 2.86: 543 2.86 - 4.29: 85 4.29 - 5.72: 20 5.72 - 7.15: 5 Bond angle restraints: 19874 Sorted by residual: angle pdb=" CA GLN F 87 " pdb=" CB GLN F 87 " pdb=" CG GLN F 87 " ideal model delta sigma weight residual 114.10 119.91 -5.81 2.00e+00 2.50e-01 8.45e+00 angle pdb=" C GLU C 232 " pdb=" N ILE C 233 " pdb=" CA ILE C 233 " ideal model delta sigma weight residual 122.97 120.14 2.83 9.80e-01 1.04e+00 8.35e+00 angle pdb=" CA MET F 125 " pdb=" CB MET F 125 " pdb=" CG MET F 125 " ideal model delta sigma weight residual 114.10 119.79 -5.69 2.00e+00 2.50e-01 8.09e+00 angle pdb=" O3' DA J 37 " pdb=" C3' DA J 37 " pdb=" C2' DA J 37 " ideal model delta sigma weight residual 111.50 107.47 4.03 1.50e+00 4.44e-01 7.20e+00 angle pdb=" C3' DT G 30 " pdb=" C2' DT G 30 " pdb=" C1' DT G 30 " ideal model delta sigma weight residual 101.60 105.61 -4.01 1.50e+00 4.44e-01 7.14e+00 ... (remaining 19869 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.88: 7393 35.88 - 71.75: 673 71.75 - 107.63: 19 107.63 - 143.50: 3 143.50 - 179.38: 4 Dihedral angle restraints: 8092 sinusoidal: 4276 harmonic: 3816 Sorted by residual: dihedral pdb=" C4' DA J 32 " pdb=" C3' DA J 32 " pdb=" O3' DA J 32 " pdb=" P DA J 33 " ideal model delta sinusoidal sigma weight residual -140.00 39.38 -179.38 1 3.50e+01 8.16e-04 1.57e+01 dihedral pdb=" C4' DA J 31 " pdb=" C3' DA J 31 " pdb=" O3' DA J 31 " pdb=" P DA J 32 " ideal model delta sinusoidal sigma weight residual -140.00 38.42 -178.42 1 3.50e+01 8.16e-04 1.57e+01 dihedral pdb=" C4' DG G 38 " pdb=" C3' DG G 38 " pdb=" O3' DG G 38 " pdb=" P DC G 39 " ideal model delta sinusoidal sigma weight residual -140.00 34.60 -174.60 1 3.50e+01 8.16e-04 1.56e+01 ... (remaining 8089 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.039: 1695 0.039 - 0.078: 407 0.078 - 0.116: 104 0.116 - 0.155: 25 0.155 - 0.194: 2 Chirality restraints: 2233 Sorted by residual: chirality pdb=" C1' DC J 21 " pdb=" O4' DC J 21 " pdb=" C2' DC J 21 " pdb=" N1 DC J 21 " both_signs ideal model delta sigma weight residual False 2.47 2.28 0.19 2.00e-01 2.50e+01 9.41e-01 chirality pdb=" P DC J 21 " pdb=" OP1 DC J 21 " pdb=" OP2 DC J 21 " pdb=" O5' DC J 21 " both_signs ideal model delta sigma weight residual True 2.35 -2.50 -0.16 2.00e-01 2.50e+01 6.30e-01 chirality pdb=" CA VAL B 303 " pdb=" N VAL B 303 " pdb=" C VAL B 303 " pdb=" CB VAL B 303 " both_signs ideal model delta sigma weight residual False 2.44 2.29 0.15 2.00e-01 2.50e+01 5.94e-01 ... (remaining 2230 not shown) Planarity restraints: 2009 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DG J 8 " 0.028 2.00e-02 2.50e+03 1.17e-02 4.11e+00 pdb=" N9 DG J 8 " -0.026 2.00e-02 2.50e+03 pdb=" C8 DG J 8 " -0.005 2.00e-02 2.50e+03 pdb=" N7 DG J 8 " -0.002 2.00e-02 2.50e+03 pdb=" C5 DG J 8 " 0.000 2.00e-02 2.50e+03 pdb=" C6 DG J 8 " 0.005 2.00e-02 2.50e+03 pdb=" O6 DG J 8 " 0.009 2.00e-02 2.50e+03 pdb=" N1 DG J 8 " -0.002 2.00e-02 2.50e+03 pdb=" C2 DG J 8 " -0.000 2.00e-02 2.50e+03 pdb=" N2 DG J 8 " -0.001 2.00e-02 2.50e+03 pdb=" N3 DG J 8 " -0.005 2.00e-02 2.50e+03 pdb=" C4 DG J 8 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DA J 37 " 0.024 2.00e-02 2.50e+03 1.12e-02 3.48e+00 pdb=" N9 DA J 37 " -0.026 2.00e-02 2.50e+03 pdb=" C8 DA J 37 " -0.001 2.00e-02 2.50e+03 pdb=" N7 DA J 37 " 0.002 2.00e-02 2.50e+03 pdb=" C5 DA J 37 " 0.002 2.00e-02 2.50e+03 pdb=" C6 DA J 37 " 0.007 2.00e-02 2.50e+03 pdb=" N6 DA J 37 " 0.001 2.00e-02 2.50e+03 pdb=" N1 DA J 37 " 0.003 2.00e-02 2.50e+03 pdb=" C2 DA J 37 " -0.001 2.00e-02 2.50e+03 pdb=" N3 DA J 37 " -0.005 2.00e-02 2.50e+03 pdb=" C4 DA J 37 " -0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C MET A 1 " -0.029 5.00e-02 4.00e+02 4.45e-02 3.16e+00 pdb=" N PRO A 2 " 0.077 5.00e-02 4.00e+02 pdb=" CA PRO A 2 " -0.023 5.00e-02 4.00e+02 pdb=" CD PRO A 2 " -0.025 5.00e-02 4.00e+02 ... (remaining 2006 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 1115 2.74 - 3.28: 14284 3.28 - 3.82: 25857 3.82 - 4.36: 29081 4.36 - 4.90: 45125 Nonbonded interactions: 115462 Sorted by model distance: nonbonded pdb=" OH TYR B 91 " pdb=" OG SER B 94 " model vdw 2.196 3.040 nonbonded pdb=" O ASN F 33 " pdb=" OG1 THR F 40 " model vdw 2.235 3.040 nonbonded pdb=" NE2 GLN E 277 " pdb=" O ILE E 288 " model vdw 2.247 3.120 nonbonded pdb=" OG SER B 159 " pdb=" O VAL B 164 " model vdw 2.256 3.040 nonbonded pdb=" NH2 ARG A 46 " pdb=" OG SER C 10 " model vdw 2.259 3.120 ... (remaining 115457 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'D' } ncs_group { reference = (chain 'B' and (resid 20 through 129 or resid 134 through 279)) selection = (chain 'C' and (resid 20 through 129 or resid 134 through 279)) selection = (chain 'E' and resid 20 through 279) selection = (chain 'F' and (resid 20 through 129 or resid 134 through 279)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.39 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.570 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.560 Check model and map are aligned: 0.090 Set scattering table: 0.130 Process input model: 36.960 Find NCS groups from input model: 0.480 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 41.720 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 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 0.038 14191 Z= 0.145 Angle : 0.582 7.149 19874 Z= 0.326 Chirality : 0.038 0.194 2233 Planarity : 0.004 0.044 2009 Dihedral : 22.389 179.381 5646 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 15.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.43 % Favored : 96.57 % Rotamer: Outliers : 0.00 % Allowed : 0.28 % Favored : 99.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.04 (0.23), residues: 1311 helix: 0.80 (0.21), residues: 597 sheet: -0.24 (0.37), residues: 191 loop : -0.83 (0.27), residues: 523 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP C 166 HIS 0.008 0.001 HIS C 190 PHE 0.014 0.001 PHE A 35 TYR 0.021 0.001 TYR B 91 ARG 0.007 0.000 ARG F 90 Details of bonding type rmsd hydrogen bonds : bond 0.22576 ( 670) hydrogen bonds : angle 7.03387 ( 1781) covalent geometry : bond 0.00315 (14191) covalent geometry : angle 0.58218 (19874) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 268 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 268 time to evaluate : 1.371 Fit side-chains REVERT: A 34 ASN cc_start: 0.7529 (m-40) cc_final: 0.6416 (m110) REVERT: B 32 ILE cc_start: 0.8858 (pt) cc_final: 0.8608 (pt) REVERT: B 54 MET cc_start: 0.8246 (mtp) cc_final: 0.8004 (mtp) REVERT: B 91 TYR cc_start: 0.7625 (t80) cc_final: 0.7311 (t80) REVERT: B 128 MET cc_start: 0.9255 (mpp) cc_final: 0.9030 (mpp) REVERT: C 157 GLU cc_start: 0.9159 (pp20) cc_final: 0.8920 (pp20) REVERT: C 183 ASN cc_start: 0.8867 (m110) cc_final: 0.8427 (m110) REVERT: D 60 PHE cc_start: 0.8180 (p90) cc_final: 0.7938 (p90) REVERT: F 116 ARG cc_start: 0.8270 (tmm-80) cc_final: 0.8037 (tmm-80) REVERT: F 239 PHE cc_start: 0.8719 (t80) cc_final: 0.8296 (t80) REVERT: F 265 ASP cc_start: 0.6901 (m-30) cc_final: 0.6574 (t0) outliers start: 0 outliers final: 0 residues processed: 268 average time/residue: 0.2478 time to fit residues: 96.4197 Evaluate side-chains 205 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 205 time to evaluate : 1.368 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 121 optimal weight: 5.9990 chunk 109 optimal weight: 2.9990 chunk 60 optimal weight: 0.7980 chunk 37 optimal weight: 0.6980 chunk 73 optimal weight: 0.9980 chunk 58 optimal weight: 8.9990 chunk 112 optimal weight: 1.9990 chunk 43 optimal weight: 0.0670 chunk 68 optimal weight: 0.9990 chunk 84 optimal weight: 0.9990 chunk 130 optimal weight: 9.9990 overall best weight: 0.7120 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 127 GLN B 146 HIS ** C 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 108 GLN F 87 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4160 r_free = 0.4160 target = 0.130110 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3463 r_free = 0.3463 target = 0.089012 restraints weight = 51791.066| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3523 r_free = 0.3523 target = 0.092192 restraints weight = 23702.608| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3560 r_free = 0.3560 target = 0.094232 restraints weight = 15118.767| |-----------------------------------------------------------------------------| r_work (final): 0.3517 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3519 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3519 r_free = 0.3519 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.39 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3519 r_free = 0.3519 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.48 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3519 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7856 moved from start: 0.1539 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 14191 Z= 0.163 Angle : 0.632 8.126 19874 Z= 0.347 Chirality : 0.041 0.171 2233 Planarity : 0.005 0.050 2009 Dihedral : 25.334 175.821 3174 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 13.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.36 % Favored : 96.64 % Rotamer: Outliers : 1.67 % Allowed : 12.03 % Favored : 86.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.10 (0.23), residues: 1311 helix: 0.97 (0.20), residues: 626 sheet: -0.35 (0.38), residues: 181 loop : -0.83 (0.28), residues: 504 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 166 HIS 0.006 0.001 HIS F 146 PHE 0.015 0.002 PHE A 35 TYR 0.032 0.002 TYR E 194 ARG 0.007 0.001 ARG B 156 Details of bonding type rmsd hydrogen bonds : bond 0.05209 ( 670) hydrogen bonds : angle 4.58669 ( 1781) covalent geometry : bond 0.00361 (14191) covalent geometry : angle 0.63195 (19874) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 257 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 239 time to evaluate : 1.348 Fit side-chains REVERT: A 23 MET cc_start: 0.8515 (mmt) cc_final: 0.7871 (mmt) REVERT: A 32 VAL cc_start: 0.9206 (p) cc_final: 0.8472 (p) REVERT: B 91 TYR cc_start: 0.7884 (t80) cc_final: 0.7364 (t80) REVERT: B 94 SER cc_start: 0.8459 (p) cc_final: 0.8189 (p) REVERT: B 272 MET cc_start: 0.8524 (mpp) cc_final: 0.8184 (mpp) REVERT: C 54 MET cc_start: 0.9426 (mmt) cc_final: 0.9005 (mmt) REVERT: C 67 SER cc_start: 0.8907 (OUTLIER) cc_final: 0.8275 (p) REVERT: C 157 GLU cc_start: 0.9156 (pp20) cc_final: 0.8904 (pp20) REVERT: C 183 ASN cc_start: 0.9101 (m110) cc_final: 0.8746 (m110) REVERT: D 58 MET cc_start: 0.7664 (ppp) cc_final: 0.7101 (ppp) REVERT: D 71 LEU cc_start: 0.8962 (mp) cc_final: 0.8733 (mp) REVERT: E 194 TYR cc_start: 0.8553 (m-80) cc_final: 0.7980 (m-80) REVERT: F 114 ASN cc_start: 0.7911 (t0) cc_final: 0.7661 (t0) REVERT: F 119 LEU cc_start: 0.8879 (mm) cc_final: 0.8662 (mm) REVERT: F 155 TYR cc_start: 0.7882 (m-80) cc_final: 0.7562 (m-80) REVERT: F 190 HIS cc_start: 0.8216 (m170) cc_final: 0.7771 (m90) REVERT: F 265 ASP cc_start: 0.7313 (m-30) cc_final: 0.6807 (t0) outliers start: 18 outliers final: 9 residues processed: 248 average time/residue: 0.2433 time to fit residues: 89.4727 Evaluate side-chains 211 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 201 time to evaluate : 1.359 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 59 CYS Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 72 GLU Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 59 CYS Chi-restraints excluded: chain E residue 48 VAL Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain F residue 130 PHE Chi-restraints excluded: chain F residue 174 ASP Chi-restraints excluded: chain F residue 279 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 0 optimal weight: 20.0000 chunk 114 optimal weight: 0.4980 chunk 48 optimal weight: 6.9990 chunk 76 optimal weight: 3.9990 chunk 45 optimal weight: 2.9990 chunk 27 optimal weight: 6.9990 chunk 128 optimal weight: 0.9990 chunk 71 optimal weight: 0.8980 chunk 103 optimal weight: 2.9990 chunk 118 optimal weight: 7.9990 chunk 57 optimal weight: 5.9990 overall best weight: 1.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN B 146 HIS C 146 HIS C 190 HIS ** E 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 114 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4136 r_free = 0.4136 target = 0.128627 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.088076 restraints weight = 37155.885| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3487 r_free = 0.3487 target = 0.090630 restraints weight = 20646.909| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 55)----------------| | r_work = 0.3517 r_free = 0.3517 target = 0.092272 restraints weight = 14643.471| |-----------------------------------------------------------------------------| r_work (final): 0.3482 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3481 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3481 r_free = 0.3481 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.48 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3481 r_free = 0.3481 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3481 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7906 moved from start: 0.1926 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 14191 Z= 0.177 Angle : 0.613 7.130 19874 Z= 0.337 Chirality : 0.041 0.176 2233 Planarity : 0.004 0.047 2009 Dihedral : 25.289 179.065 3174 Min Nonbonded Distance : 2.450 Molprobity Statistics. All-atom Clashscore : 14.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.89 % Favored : 96.11 % Rotamer: Outliers : 2.41 % Allowed : 15.26 % Favored : 82.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.06 (0.23), residues: 1311 helix: 0.93 (0.20), residues: 628 sheet: -0.38 (0.38), residues: 181 loop : -0.86 (0.28), residues: 502 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 166 HIS 0.007 0.001 HIS B 146 PHE 0.014 0.002 PHE F 239 TYR 0.027 0.002 TYR E 194 ARG 0.004 0.000 ARG C 17 Details of bonding type rmsd hydrogen bonds : bond 0.04552 ( 670) hydrogen bonds : angle 4.31085 ( 1781) covalent geometry : bond 0.00398 (14191) covalent geometry : angle 0.61310 (19874) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 246 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 220 time to evaluate : 1.216 Fit side-chains revert: symmetry clash REVERT: A 23 MET cc_start: 0.8752 (mmt) cc_final: 0.8000 (mmt) REVERT: A 32 VAL cc_start: 0.9194 (p) cc_final: 0.8348 (p) REVERT: A 35 PHE cc_start: 0.8734 (m-10) cc_final: 0.8164 (m-10) REVERT: A 42 TYR cc_start: 0.8295 (m-10) cc_final: 0.8085 (m-10) REVERT: B 91 TYR cc_start: 0.7944 (t80) cc_final: 0.7290 (t80) REVERT: B 94 SER cc_start: 0.8477 (p) cc_final: 0.8103 (p) REVERT: C 54 MET cc_start: 0.9397 (mmt) cc_final: 0.8976 (mmt) REVERT: C 67 SER cc_start: 0.8903 (OUTLIER) cc_final: 0.8297 (p) REVERT: C 157 GLU cc_start: 0.9190 (pp20) cc_final: 0.8922 (pp20) REVERT: C 183 ASN cc_start: 0.9118 (m110) cc_final: 0.8863 (m110) REVERT: C 184 GLN cc_start: 0.8950 (pm20) cc_final: 0.8688 (pm20) REVERT: D 58 MET cc_start: 0.7821 (ppp) cc_final: 0.7399 (ppp) REVERT: D 71 LEU cc_start: 0.8936 (mp) cc_final: 0.8664 (mp) REVERT: E 49 ARG cc_start: 0.8854 (ttt90) cc_final: 0.8528 (tpp80) REVERT: E 127 GLN cc_start: 0.7627 (pp30) cc_final: 0.7420 (pp30) REVERT: E 194 TYR cc_start: 0.8647 (m-80) cc_final: 0.8187 (m-80) REVERT: E 305 TYR cc_start: 0.8437 (m-10) cc_final: 0.8150 (m-10) REVERT: F 119 LEU cc_start: 0.8911 (mm) cc_final: 0.8682 (mm) REVERT: F 265 ASP cc_start: 0.7424 (m-30) cc_final: 0.6921 (t0) outliers start: 26 outliers final: 18 residues processed: 234 average time/residue: 0.2366 time to fit residues: 82.1120 Evaluate side-chains 215 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 196 time to evaluate : 1.221 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 59 CYS Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain B residue 193 LEU Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 48 VAL Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 72 GLU Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 7 THR Chi-restraints excluded: chain D residue 15 LEU Chi-restraints excluded: chain E residue 48 VAL Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain F residue 65 ASP Chi-restraints excluded: chain F residue 71 VAL Chi-restraints excluded: chain F residue 174 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 118 optimal weight: 6.9990 chunk 139 optimal weight: 10.0000 chunk 19 optimal weight: 6.9990 chunk 50 optimal weight: 0.9990 chunk 134 optimal weight: 5.9990 chunk 77 optimal weight: 0.8980 chunk 129 optimal weight: 6.9990 chunk 35 optimal weight: 8.9990 chunk 88 optimal weight: 1.9990 chunk 125 optimal weight: 0.9980 chunk 140 optimal weight: 4.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 146 HIS C 190 HIS ** E 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 183 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4123 r_free = 0.4123 target = 0.127750 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.087006 restraints weight = 41385.679| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3469 r_free = 0.3469 target = 0.089762 restraints weight = 21445.265| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3503 r_free = 0.3503 target = 0.091512 restraints weight = 14616.341| |-----------------------------------------------------------------------------| r_work (final): 0.3463 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3462 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3462 r_free = 0.3462 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3462 r_free = 0.3462 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3462 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7921 moved from start: 0.2180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 14191 Z= 0.187 Angle : 0.621 8.619 19874 Z= 0.340 Chirality : 0.041 0.182 2233 Planarity : 0.004 0.047 2009 Dihedral : 25.273 179.475 3174 Min Nonbonded Distance : 2.450 Molprobity Statistics. All-atom Clashscore : 14.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 2.13 % Allowed : 18.32 % Favored : 79.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.07 (0.23), residues: 1311 helix: 0.98 (0.20), residues: 628 sheet: -0.45 (0.38), residues: 181 loop : -0.89 (0.28), residues: 502 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 166 HIS 0.011 0.002 HIS F 190 PHE 0.017 0.002 PHE F 239 TYR 0.021 0.002 TYR E 194 ARG 0.004 0.000 ARG C 17 Details of bonding type rmsd hydrogen bonds : bond 0.04315 ( 670) hydrogen bonds : angle 4.21673 ( 1781) covalent geometry : bond 0.00421 (14191) covalent geometry : angle 0.62146 (19874) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 218 time to evaluate : 1.297 Fit side-chains revert: symmetry clash REVERT: A 23 MET cc_start: 0.8921 (mmt) cc_final: 0.7994 (mmt) REVERT: A 32 VAL cc_start: 0.9255 (p) cc_final: 0.8282 (p) REVERT: A 35 PHE cc_start: 0.8808 (m-10) cc_final: 0.8454 (m-10) REVERT: A 42 TYR cc_start: 0.8288 (m-10) cc_final: 0.8045 (m-10) REVERT: B 91 TYR cc_start: 0.7944 (t80) cc_final: 0.7151 (t80) REVERT: B 94 SER cc_start: 0.8707 (p) cc_final: 0.8209 (p) REVERT: C 54 MET cc_start: 0.9370 (mmt) cc_final: 0.9008 (mmt) REVERT: C 67 SER cc_start: 0.8886 (OUTLIER) cc_final: 0.8295 (p) REVERT: C 100 ARG cc_start: 0.8741 (tpp-160) cc_final: 0.8407 (mmp-170) REVERT: C 157 GLU cc_start: 0.9209 (pp20) cc_final: 0.8931 (pp20) REVERT: C 183 ASN cc_start: 0.9091 (m110) cc_final: 0.8790 (m110) REVERT: C 184 GLN cc_start: 0.8926 (pm20) cc_final: 0.8644 (pm20) REVERT: D 18 ASP cc_start: 0.8566 (t0) cc_final: 0.8286 (t70) REVERT: D 58 MET cc_start: 0.8142 (ppp) cc_final: 0.7645 (ppp) REVERT: D 60 PHE cc_start: 0.8486 (p90) cc_final: 0.8234 (p90) REVERT: D 71 LEU cc_start: 0.8944 (mp) cc_final: 0.8699 (mp) REVERT: E 49 ARG cc_start: 0.8888 (ttt90) cc_final: 0.8653 (tpp80) REVERT: E 194 TYR cc_start: 0.8636 (m-80) cc_final: 0.8191 (m-80) REVERT: F 119 LEU cc_start: 0.8941 (mm) cc_final: 0.8684 (mm) REVERT: F 265 ASP cc_start: 0.7463 (m-30) cc_final: 0.6965 (t0) outliers start: 23 outliers final: 15 residues processed: 231 average time/residue: 0.2313 time to fit residues: 80.1182 Evaluate side-chains 214 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 198 time to evaluate : 1.248 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 59 CYS Chi-restraints excluded: chain B residue 193 LEU Chi-restraints excluded: chain C residue 12 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 48 VAL Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 7 THR Chi-restraints excluded: chain D residue 15 LEU Chi-restraints excluded: chain E residue 48 VAL Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain F residue 71 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 21 optimal weight: 7.9990 chunk 24 optimal weight: 4.9990 chunk 79 optimal weight: 8.9990 chunk 40 optimal weight: 8.9990 chunk 115 optimal weight: 6.9990 chunk 19 optimal weight: 5.9990 chunk 78 optimal weight: 0.9990 chunk 124 optimal weight: 7.9990 chunk 4 optimal weight: 1.9990 chunk 18 optimal weight: 0.9990 chunk 143 optimal weight: 10.0000 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 184 GLN C 146 HIS C 190 HIS ** E 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4091 r_free = 0.4091 target = 0.125497 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3362 r_free = 0.3362 target = 0.084247 restraints weight = 41390.054| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.086866 restraints weight = 21882.699| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 46)----------------| | r_work = 0.3447 r_free = 0.3447 target = 0.088553 restraints weight = 15111.472| |-----------------------------------------------------------------------------| r_work (final): 0.3406 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3407 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3407 r_free = 0.3407 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3407 r_free = 0.3407 target_work(ls_wunit_k1) = 0.086 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3407 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7989 moved from start: 0.2480 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 14191 Z= 0.245 Angle : 0.673 8.347 19874 Z= 0.366 Chirality : 0.043 0.188 2233 Planarity : 0.005 0.052 2009 Dihedral : 25.319 179.719 3174 Min Nonbonded Distance : 2.447 Molprobity Statistics. All-atom Clashscore : 16.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.81 % Favored : 95.19 % Rotamer: Outliers : 3.42 % Allowed : 18.87 % Favored : 77.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.13 (0.23), residues: 1311 helix: 0.89 (0.20), residues: 629 sheet: -0.67 (0.37), residues: 191 loop : -1.04 (0.28), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP C 166 HIS 0.008 0.002 HIS B 146 PHE 0.013 0.002 PHE F 212 TYR 0.018 0.002 TYR E 194 ARG 0.004 0.000 ARG E 21 Details of bonding type rmsd hydrogen bonds : bond 0.04764 ( 670) hydrogen bonds : angle 4.32610 ( 1781) covalent geometry : bond 0.00551 (14191) covalent geometry : angle 0.67327 (19874) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 206 time to evaluate : 1.293 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 32 VAL cc_start: 0.9284 (p) cc_final: 0.9015 (p) REVERT: A 35 PHE cc_start: 0.8914 (m-10) cc_final: 0.8527 (m-10) REVERT: B 91 TYR cc_start: 0.8023 (t80) cc_final: 0.6959 (t80) REVERT: B 94 SER cc_start: 0.8693 (p) cc_final: 0.8132 (p) REVERT: B 210 LEU cc_start: 0.8467 (OUTLIER) cc_final: 0.8251 (mm) REVERT: C 26 TYR cc_start: 0.8826 (t80) cc_final: 0.8527 (t80) REVERT: C 54 MET cc_start: 0.9398 (mmt) cc_final: 0.9035 (mmt) REVERT: C 67 SER cc_start: 0.9020 (OUTLIER) cc_final: 0.8462 (p) REVERT: C 100 ARG cc_start: 0.8800 (tpp-160) cc_final: 0.8340 (mmp-170) REVERT: C 157 GLU cc_start: 0.9248 (pp20) cc_final: 0.8957 (pp20) REVERT: C 183 ASN cc_start: 0.9078 (m110) cc_final: 0.8805 (m110) REVERT: C 184 GLN cc_start: 0.9000 (pm20) cc_final: 0.8738 (pm20) REVERT: D 18 ASP cc_start: 0.8670 (t0) cc_final: 0.8393 (t70) REVERT: D 51 MET cc_start: 0.8272 (ptp) cc_final: 0.7921 (ptm) REVERT: D 58 MET cc_start: 0.8222 (ppp) cc_final: 0.7714 (ppp) REVERT: D 60 PHE cc_start: 0.8562 (p90) cc_final: 0.8139 (p90) REVERT: D 71 LEU cc_start: 0.8991 (mp) cc_final: 0.8717 (mp) REVERT: E 49 ARG cc_start: 0.8881 (ttt90) cc_final: 0.8561 (tpp80) REVERT: F 19 GLU cc_start: 0.8590 (mp0) cc_final: 0.8288 (mp0) REVERT: F 119 LEU cc_start: 0.8871 (mm) cc_final: 0.8596 (mm) outliers start: 37 outliers final: 25 residues processed: 226 average time/residue: 0.2411 time to fit residues: 80.3654 Evaluate side-chains 213 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 186 time to evaluate : 1.242 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 59 CYS Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain B residue 193 LEU Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain C residue 12 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 48 VAL Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 7 THR Chi-restraints excluded: chain D residue 15 LEU Chi-restraints excluded: chain D residue 20 THR Chi-restraints excluded: chain D residue 37 SER Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 48 VAL Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain E residue 272 MET Chi-restraints excluded: chain E residue 299 LYS Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 71 VAL Chi-restraints excluded: chain F residue 182 ILE Chi-restraints excluded: chain F residue 276 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 106 optimal weight: 10.0000 chunk 133 optimal weight: 1.9990 chunk 65 optimal weight: 0.0980 chunk 90 optimal weight: 8.9990 chunk 105 optimal weight: 9.9990 chunk 102 optimal weight: 2.9990 chunk 11 optimal weight: 4.9990 chunk 97 optimal weight: 3.9990 chunk 51 optimal weight: 4.9990 chunk 82 optimal weight: 0.6980 chunk 19 optimal weight: 4.9990 overall best weight: 1.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN C 146 HIS ** C 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 114 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4098 r_free = 0.4098 target = 0.126226 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3362 r_free = 0.3362 target = 0.084583 restraints weight = 42367.507| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 54)----------------| | r_work = 0.3415 r_free = 0.3415 target = 0.087247 restraints weight = 22086.072| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.088943 restraints weight = 15120.824| |-----------------------------------------------------------------------------| r_work (final): 0.3416 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3416 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3416 r_free = 0.3416 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3416 r_free = 0.3416 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.48 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3416 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7954 moved from start: 0.2623 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 14191 Z= 0.188 Angle : 0.653 9.448 19874 Z= 0.354 Chirality : 0.042 0.207 2233 Planarity : 0.004 0.045 2009 Dihedral : 25.286 179.395 3174 Min Nonbonded Distance : 2.451 Molprobity Statistics. All-atom Clashscore : 15.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.89 % Favored : 96.11 % Rotamer: Outliers : 2.59 % Allowed : 21.28 % Favored : 76.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.11 (0.23), residues: 1311 helix: 0.93 (0.20), residues: 629 sheet: -0.69 (0.37), residues: 191 loop : -1.04 (0.28), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 166 HIS 0.010 0.001 HIS C 146 PHE 0.021 0.002 PHE F 239 TYR 0.017 0.002 TYR E 194 ARG 0.005 0.000 ARG C 17 Details of bonding type rmsd hydrogen bonds : bond 0.04188 ( 670) hydrogen bonds : angle 4.19576 ( 1781) covalent geometry : bond 0.00427 (14191) covalent geometry : angle 0.65261 (19874) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 242 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 214 time to evaluate : 1.408 Fit side-chains revert: symmetry clash REVERT: A 23 MET cc_start: 0.8921 (mmt) cc_final: 0.7909 (mmp) REVERT: A 32 VAL cc_start: 0.9323 (p) cc_final: 0.8450 (p) REVERT: A 35 PHE cc_start: 0.8848 (m-10) cc_final: 0.8498 (m-10) REVERT: B 91 TYR cc_start: 0.7929 (t80) cc_final: 0.6877 (t80) REVERT: B 94 SER cc_start: 0.8726 (p) cc_final: 0.8095 (p) REVERT: B 128 MET cc_start: 0.8789 (pmm) cc_final: 0.8583 (pmm) REVERT: B 153 ARG cc_start: 0.9290 (mtt90) cc_final: 0.8651 (mmm160) REVERT: B 218 ASP cc_start: 0.7120 (p0) cc_final: 0.6648 (p0) REVERT: B 222 ILE cc_start: 0.9114 (mm) cc_final: 0.8911 (mm) REVERT: C 54 MET cc_start: 0.9312 (mmt) cc_final: 0.8973 (mmt) REVERT: C 67 SER cc_start: 0.8954 (OUTLIER) cc_final: 0.8352 (p) REVERT: C 100 ARG cc_start: 0.8846 (tpp-160) cc_final: 0.7908 (mmp-170) REVERT: C 128 MET cc_start: 0.8531 (mmm) cc_final: 0.8115 (mmm) REVERT: C 147 GLU cc_start: 0.8842 (mt-10) cc_final: 0.8425 (mp0) REVERT: C 157 GLU cc_start: 0.9253 (pp20) cc_final: 0.8950 (pp20) REVERT: C 183 ASN cc_start: 0.9102 (m110) cc_final: 0.8794 (m110) REVERT: C 184 GLN cc_start: 0.9004 (pm20) cc_final: 0.8727 (pm20) REVERT: C 278 THR cc_start: 0.8813 (OUTLIER) cc_final: 0.8610 (p) REVERT: D 18 ASP cc_start: 0.8608 (t0) cc_final: 0.8342 (t70) REVERT: D 51 MET cc_start: 0.8244 (ptp) cc_final: 0.7785 (ptm) REVERT: D 58 MET cc_start: 0.8231 (ppp) cc_final: 0.7670 (ppp) REVERT: D 60 PHE cc_start: 0.8579 (p90) cc_final: 0.8101 (p90) REVERT: D 71 LEU cc_start: 0.8956 (mp) cc_final: 0.8715 (mp) REVERT: E 194 TYR cc_start: 0.8679 (m-80) cc_final: 0.8185 (m-80) REVERT: F 19 GLU cc_start: 0.8613 (mp0) cc_final: 0.8328 (mp0) REVERT: F 119 LEU cc_start: 0.8925 (mm) cc_final: 0.8646 (mm) outliers start: 28 outliers final: 22 residues processed: 232 average time/residue: 0.2441 time to fit residues: 83.6738 Evaluate side-chains 220 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 196 time to evaluate : 1.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 59 CYS Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain B residue 193 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain C residue 12 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 48 VAL Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 7 THR Chi-restraints excluded: chain D residue 11 VAL Chi-restraints excluded: chain D residue 15 LEU Chi-restraints excluded: chain E residue 48 VAL Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain E residue 276 LEU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 71 VAL Chi-restraints excluded: chain F residue 182 ILE Chi-restraints excluded: chain F residue 272 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 47 optimal weight: 2.9990 chunk 19 optimal weight: 2.9990 chunk 131 optimal weight: 4.9990 chunk 43 optimal weight: 3.9990 chunk 100 optimal weight: 6.9990 chunk 97 optimal weight: 0.7980 chunk 48 optimal weight: 6.9990 chunk 67 optimal weight: 0.9990 chunk 42 optimal weight: 0.4980 chunk 117 optimal weight: 1.9990 chunk 112 optimal weight: 3.9990 overall best weight: 1.4586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 184 GLN C 146 HIS ** C 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 127 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 = 0.4113 r_free = 0.4113 target = 0.127190 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3369 r_free = 0.3369 target = 0.084756 restraints weight = 52568.932| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 51)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.087786 restraints weight = 24815.958| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.089733 restraints weight = 16105.238| |-----------------------------------------------------------------------------| r_work (final): 0.3433 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3432 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3432 r_free = 0.3432 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.48 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3432 r_free = 0.3432 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.48 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3432 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7941 moved from start: 0.2708 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 14191 Z= 0.169 Angle : 0.651 9.525 19874 Z= 0.353 Chirality : 0.042 0.228 2233 Planarity : 0.004 0.046 2009 Dihedral : 25.205 179.390 3174 Min Nonbonded Distance : 2.453 Molprobity Statistics. All-atom Clashscore : 14.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % Rotamer: Outliers : 3.42 % Allowed : 22.57 % Favored : 74.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.05 (0.23), residues: 1311 helix: 0.94 (0.21), residues: 632 sheet: -0.57 (0.37), residues: 200 loop : -1.02 (0.28), residues: 479 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 166 HIS 0.011 0.001 HIS C 146 PHE 0.032 0.002 PHE B 239 TYR 0.021 0.002 TYR C 92 ARG 0.005 0.000 ARG E 21 Details of bonding type rmsd hydrogen bonds : bond 0.04011 ( 670) hydrogen bonds : angle 4.11967 ( 1781) covalent geometry : bond 0.00385 (14191) covalent geometry : angle 0.65150 (19874) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 217 time to evaluate : 1.274 Fit side-chains revert: symmetry clash REVERT: A 35 PHE cc_start: 0.8781 (m-10) cc_final: 0.8470 (m-10) REVERT: B 91 TYR cc_start: 0.7932 (t80) cc_final: 0.6963 (t80) REVERT: B 94 SER cc_start: 0.8713 (p) cc_final: 0.8051 (p) REVERT: B 153 ARG cc_start: 0.9295 (mtt90) cc_final: 0.8544 (mmm160) REVERT: B 157 GLU cc_start: 0.8929 (tm-30) cc_final: 0.8488 (pp20) REVERT: B 210 LEU cc_start: 0.8570 (OUTLIER) cc_final: 0.8336 (mm) REVERT: B 272 MET cc_start: 0.8611 (mpp) cc_final: 0.8395 (mpp) REVERT: C 54 MET cc_start: 0.9260 (mmt) cc_final: 0.8967 (mmt) REVERT: C 67 SER cc_start: 0.8903 (OUTLIER) cc_final: 0.8288 (p) REVERT: C 100 ARG cc_start: 0.8926 (tpp-160) cc_final: 0.8432 (mmp-170) REVERT: C 128 MET cc_start: 0.8585 (mmm) cc_final: 0.8198 (mmm) REVERT: C 147 GLU cc_start: 0.8822 (mt-10) cc_final: 0.8414 (mp0) REVERT: C 157 GLU cc_start: 0.9261 (pp20) cc_final: 0.8957 (pp20) REVERT: C 183 ASN cc_start: 0.9081 (m110) cc_final: 0.8751 (m110) REVERT: C 184 GLN cc_start: 0.8993 (pm20) cc_final: 0.8710 (pm20) REVERT: D 13 GLN cc_start: 0.7963 (mp10) cc_final: 0.7532 (mp10) REVERT: D 18 ASP cc_start: 0.8539 (t0) cc_final: 0.8302 (t70) REVERT: D 58 MET cc_start: 0.8246 (ppp) cc_final: 0.7613 (ppp) REVERT: D 60 PHE cc_start: 0.8638 (p90) cc_final: 0.8167 (p90) REVERT: D 71 LEU cc_start: 0.8946 (mp) cc_final: 0.8705 (mp) REVERT: E 194 TYR cc_start: 0.8585 (m-80) cc_final: 0.8099 (m-80) REVERT: F 19 GLU cc_start: 0.8522 (mp0) cc_final: 0.8281 (mp0) REVERT: F 119 LEU cc_start: 0.8915 (mm) cc_final: 0.8646 (mm) REVERT: F 155 TYR cc_start: 0.8207 (m-80) cc_final: 0.7972 (m-80) outliers start: 37 outliers final: 24 residues processed: 242 average time/residue: 0.2330 time to fit residues: 83.3726 Evaluate side-chains 229 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 203 time to evaluate : 1.274 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 59 CYS Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain B residue 193 LEU Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain C residue 12 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 48 VAL Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 7 THR Chi-restraints excluded: chain D residue 11 VAL Chi-restraints excluded: chain D residue 15 LEU Chi-restraints excluded: chain D residue 37 SER Chi-restraints excluded: chain E residue 48 VAL Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 71 VAL Chi-restraints excluded: chain F residue 272 MET Chi-restraints excluded: chain F residue 276 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 53 optimal weight: 7.9990 chunk 113 optimal weight: 1.9990 chunk 41 optimal weight: 4.9990 chunk 84 optimal weight: 3.9990 chunk 120 optimal weight: 6.9990 chunk 111 optimal weight: 0.0270 chunk 83 optimal weight: 0.7980 chunk 70 optimal weight: 2.9990 chunk 44 optimal weight: 2.9990 chunk 98 optimal weight: 0.8980 chunk 54 optimal weight: 0.9990 overall best weight: 0.9442 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 190 HIS D 10 ASN ** E 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 146 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 183 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4130 r_free = 0.4130 target = 0.128400 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.087323 restraints weight = 37987.495| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.089945 restraints weight = 20753.147| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3497 r_free = 0.3497 target = 0.091633 restraints weight = 14573.226| |-----------------------------------------------------------------------------| r_work (final): 0.3467 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3468 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3468 r_free = 0.3468 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.48 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3468 r_free = 0.3468 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.48 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3468 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7910 moved from start: 0.2857 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 14191 Z= 0.158 Angle : 0.673 10.096 19874 Z= 0.362 Chirality : 0.042 0.245 2233 Planarity : 0.004 0.046 2009 Dihedral : 25.143 179.143 3174 Min Nonbonded Distance : 2.454 Molprobity Statistics. All-atom Clashscore : 14.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.97 % Favored : 96.03 % Rotamer: Outliers : 2.87 % Allowed : 23.40 % Favored : 73.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.05 (0.23), residues: 1311 helix: 0.93 (0.21), residues: 629 sheet: -0.58 (0.37), residues: 191 loop : -0.99 (0.28), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 22 HIS 0.013 0.001 HIS C 146 PHE 0.027 0.002 PHE B 239 TYR 0.019 0.001 TYR C 92 ARG 0.004 0.000 ARG C 169 Details of bonding type rmsd hydrogen bonds : bond 0.03886 ( 670) hydrogen bonds : angle 4.07495 ( 1781) covalent geometry : bond 0.00359 (14191) covalent geometry : angle 0.67328 (19874) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 258 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 227 time to evaluate : 1.430 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7523 (tmm) cc_final: 0.7279 (tmm) REVERT: A 23 MET cc_start: 0.8688 (mmt) cc_final: 0.7963 (mmp) REVERT: B 91 TYR cc_start: 0.7968 (t80) cc_final: 0.6935 (t80) REVERT: B 94 SER cc_start: 0.8633 (p) cc_final: 0.7980 (p) REVERT: B 153 ARG cc_start: 0.9238 (mtt90) cc_final: 0.8517 (mmm160) REVERT: B 157 GLU cc_start: 0.8882 (tm-30) cc_final: 0.8404 (pp20) REVERT: B 218 ASP cc_start: 0.7202 (p0) cc_final: 0.6577 (p0) REVERT: C 54 MET cc_start: 0.9202 (mmt) cc_final: 0.8941 (mmt) REVERT: C 67 SER cc_start: 0.8799 (OUTLIER) cc_final: 0.8260 (p) REVERT: C 100 ARG cc_start: 0.8879 (tpp-160) cc_final: 0.8054 (mmp-170) REVERT: C 128 MET cc_start: 0.8652 (mmm) cc_final: 0.8229 (mmm) REVERT: C 143 LEU cc_start: 0.8224 (mt) cc_final: 0.7628 (mt) REVERT: C 147 GLU cc_start: 0.8773 (mt-10) cc_final: 0.8381 (mp0) REVERT: C 157 GLU cc_start: 0.9259 (pp20) cc_final: 0.8949 (pp20) REVERT: C 184 GLN cc_start: 0.8947 (pm20) cc_final: 0.8706 (pm20) REVERT: D 13 GLN cc_start: 0.7834 (mp10) cc_final: 0.7546 (mp10) REVERT: D 18 ASP cc_start: 0.8482 (t0) cc_final: 0.8148 (t70) REVERT: D 58 MET cc_start: 0.8226 (ppp) cc_final: 0.7670 (ppp) REVERT: D 60 PHE cc_start: 0.8538 (p90) cc_final: 0.8186 (p90) REVERT: D 71 LEU cc_start: 0.8919 (mp) cc_final: 0.8719 (mp) REVERT: E 49 ARG cc_start: 0.8918 (ttt90) cc_final: 0.8601 (tpp80) REVERT: E 107 LYS cc_start: 0.8862 (mmtt) cc_final: 0.8620 (mmtm) REVERT: E 194 TYR cc_start: 0.8545 (m-80) cc_final: 0.8010 (m-80) REVERT: F 19 GLU cc_start: 0.8477 (mp0) cc_final: 0.8114 (mp0) REVERT: F 119 LEU cc_start: 0.8882 (mm) cc_final: 0.8620 (mm) REVERT: F 128 MET cc_start: 0.8076 (pmm) cc_final: 0.7627 (pmm) REVERT: F 155 TYR cc_start: 0.8049 (m-80) cc_final: 0.7725 (m-80) outliers start: 31 outliers final: 23 residues processed: 247 average time/residue: 0.2295 time to fit residues: 85.1393 Evaluate side-chains 235 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 211 time to evaluate : 1.291 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 59 CYS Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain B residue 193 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 48 VAL Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 160 LYS Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain C residue 273 VAL Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 7 THR Chi-restraints excluded: chain D residue 15 LEU Chi-restraints excluded: chain D residue 37 SER Chi-restraints excluded: chain E residue 48 VAL Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 57 VAL Chi-restraints excluded: chain F residue 272 MET Chi-restraints excluded: chain F residue 276 LEU Chi-restraints excluded: chain F residue 279 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 75 optimal weight: 3.9990 chunk 57 optimal weight: 4.9990 chunk 80 optimal weight: 6.9990 chunk 91 optimal weight: 0.9980 chunk 41 optimal weight: 8.9990 chunk 16 optimal weight: 10.0000 chunk 14 optimal weight: 10.0000 chunk 109 optimal weight: 3.9990 chunk 87 optimal weight: 0.9980 chunk 55 optimal weight: 9.9990 chunk 113 optimal weight: 4.9990 overall best weight: 2.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 163 ASN ** C 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 108 GLN F 141 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.124666 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3310 r_free = 0.3310 target = 0.082330 restraints weight = 54011.773| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 61)----------------| | r_work = 0.3367 r_free = 0.3367 target = 0.085186 restraints weight = 26634.559| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 51)----------------| | r_work = 0.3404 r_free = 0.3404 target = 0.087036 restraints weight = 17674.413| |-----------------------------------------------------------------------------| r_work (final): 0.3375 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3375 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3375 r_free = 0.3375 target_work(ls_wunit_k1) = 0.085 | | occupancies: max = 1.00 min = 0.48 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3375 r_free = 0.3375 target_work(ls_wunit_k1) = 0.085 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3375 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8001 moved from start: 0.2993 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 14191 Z= 0.249 Angle : 0.743 12.072 19874 Z= 0.397 Chirality : 0.044 0.258 2233 Planarity : 0.005 0.051 2009 Dihedral : 25.178 179.499 3174 Min Nonbonded Distance : 2.259 Molprobity Statistics. All-atom Clashscore : 17.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 3.24 % Allowed : 24.88 % Favored : 71.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.25 (0.23), residues: 1311 helix: 0.73 (0.21), residues: 629 sheet: -0.63 (0.36), residues: 205 loop : -1.04 (0.28), residues: 477 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP E 83 HIS 0.014 0.002 HIS C 146 PHE 0.047 0.002 PHE A 35 TYR 0.020 0.002 TYR C 92 ARG 0.004 0.000 ARG D 46 Details of bonding type rmsd hydrogen bonds : bond 0.04622 ( 670) hydrogen bonds : angle 4.33506 ( 1781) covalent geometry : bond 0.00560 (14191) covalent geometry : angle 0.74306 (19874) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 234 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 199 time to evaluate : 1.264 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 MET cc_start: 0.8952 (mmt) cc_final: 0.7816 (mmp) REVERT: B 91 TYR cc_start: 0.7958 (t80) cc_final: 0.7083 (t80) REVERT: B 94 SER cc_start: 0.8772 (p) cc_final: 0.8135 (p) REVERT: B 125 MET cc_start: 0.9121 (mtt) cc_final: 0.8490 (tmm) REVERT: B 153 ARG cc_start: 0.9317 (mtt90) cc_final: 0.8550 (mmm160) REVERT: B 157 GLU cc_start: 0.8900 (tm-30) cc_final: 0.8401 (pp20) REVERT: C 67 SER cc_start: 0.9034 (OUTLIER) cc_final: 0.8467 (p) REVERT: C 100 ARG cc_start: 0.8848 (tpp-160) cc_final: 0.8277 (mmp-170) REVERT: C 128 MET cc_start: 0.8540 (mmm) cc_final: 0.8161 (mmm) REVERT: C 147 GLU cc_start: 0.8942 (mt-10) cc_final: 0.8522 (mp0) REVERT: C 157 GLU cc_start: 0.9310 (pp20) cc_final: 0.9032 (pp20) REVERT: C 184 GLN cc_start: 0.8910 (pm20) cc_final: 0.8561 (pm20) REVERT: D 13 GLN cc_start: 0.7929 (mp10) cc_final: 0.7729 (mp10) REVERT: D 18 ASP cc_start: 0.8717 (t0) cc_final: 0.8488 (t70) REVERT: D 58 MET cc_start: 0.8227 (ppp) cc_final: 0.7618 (ppp) REVERT: D 60 PHE cc_start: 0.8702 (p90) cc_final: 0.7990 (p90) REVERT: D 71 LEU cc_start: 0.8990 (mp) cc_final: 0.8679 (mp) REVERT: F 19 GLU cc_start: 0.8553 (mp0) cc_final: 0.8311 (mp0) REVERT: F 119 LEU cc_start: 0.8916 (mm) cc_final: 0.8628 (mm) REVERT: F 128 MET cc_start: 0.8118 (pmm) cc_final: 0.7666 (pmm) outliers start: 35 outliers final: 28 residues processed: 219 average time/residue: 0.2302 time to fit residues: 75.3728 Evaluate side-chains 223 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 194 time to evaluate : 1.257 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 19 LEU Chi-restraints excluded: chain A residue 59 CYS Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain B residue 193 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain C residue 12 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 48 VAL Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 92 TYR Chi-restraints excluded: chain C residue 163 ASN Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 15 LEU Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 37 SER Chi-restraints excluded: chain E residue 48 VAL Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 47 VAL Chi-restraints excluded: chain F residue 57 VAL Chi-restraints excluded: chain F residue 182 ILE Chi-restraints excluded: chain F residue 272 MET Chi-restraints excluded: chain F residue 276 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 88 optimal weight: 3.9990 chunk 41 optimal weight: 3.9990 chunk 102 optimal weight: 0.7980 chunk 79 optimal weight: 3.9990 chunk 2 optimal weight: 20.0000 chunk 140 optimal weight: 4.9990 chunk 63 optimal weight: 6.9990 chunk 61 optimal weight: 0.6980 chunk 42 optimal weight: 0.9980 chunk 83 optimal weight: 0.9980 chunk 27 optimal weight: 0.9980 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4120 r_free = 0.4120 target = 0.128053 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3413 r_free = 0.3413 target = 0.087380 restraints weight = 37453.399| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 56)----------------| | r_work = 0.3462 r_free = 0.3462 target = 0.089892 restraints weight = 21024.878| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3492 r_free = 0.3492 target = 0.091494 restraints weight = 14963.026| |-----------------------------------------------------------------------------| r_work (final): 0.3465 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3466 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3466 r_free = 0.3466 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3466 r_free = 0.3466 target_work(ls_wunit_k1) = 0.089 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3466 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7913 moved from start: 0.3060 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 14191 Z= 0.161 Angle : 0.724 12.216 19874 Z= 0.382 Chirality : 0.043 0.258 2233 Planarity : 0.004 0.047 2009 Dihedral : 25.133 178.464 3174 Min Nonbonded Distance : 2.456 Molprobity Statistics. All-atom Clashscore : 14.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.74 % Favored : 96.26 % Rotamer: Outliers : 2.41 % Allowed : 25.44 % Favored : 72.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.19 (0.23), residues: 1311 helix: 0.86 (0.21), residues: 627 sheet: -0.70 (0.38), residues: 183 loop : -1.08 (0.27), residues: 501 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A 22 HIS 0.014 0.001 HIS C 146 PHE 0.026 0.002 PHE A 35 TYR 0.020 0.001 TYR C 162 ARG 0.004 0.000 ARG F 124 Details of bonding type rmsd hydrogen bonds : bond 0.03919 ( 670) hydrogen bonds : angle 4.14584 ( 1781) covalent geometry : bond 0.00364 (14191) covalent geometry : angle 0.72443 (19874) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2622 Ramachandran restraints generated. 1311 Oldfield, 0 Emsley, 1311 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 249 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 223 time to evaluate : 1.380 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.7558 (tmm) cc_final: 0.7350 (tmm) REVERT: A 23 MET cc_start: 0.8820 (mmt) cc_final: 0.7891 (mmp) REVERT: B 91 TYR cc_start: 0.7984 (t80) cc_final: 0.7081 (t80) REVERT: B 94 SER cc_start: 0.8688 (p) cc_final: 0.8038 (p) REVERT: B 153 ARG cc_start: 0.9271 (mtt90) cc_final: 0.8531 (mmm160) REVERT: B 157 GLU cc_start: 0.8869 (tm-30) cc_final: 0.8388 (pp20) REVERT: B 218 ASP cc_start: 0.6922 (p0) cc_final: 0.6402 (p0) REVERT: C 67 SER cc_start: 0.8860 (t) cc_final: 0.8262 (p) REVERT: C 100 ARG cc_start: 0.8822 (tpp-160) cc_final: 0.7848 (mmp-170) REVERT: C 128 MET cc_start: 0.8682 (mmm) cc_final: 0.8241 (mmm) REVERT: C 147 GLU cc_start: 0.8817 (mt-10) cc_final: 0.8433 (mp0) REVERT: C 157 GLU cc_start: 0.9242 (pp20) cc_final: 0.8953 (pp20) REVERT: C 184 GLN cc_start: 0.8884 (pm20) cc_final: 0.8532 (pm20) REVERT: D 18 ASP cc_start: 0.8459 (t0) cc_final: 0.8149 (t70) REVERT: D 58 MET cc_start: 0.8175 (ppp) cc_final: 0.7585 (ppp) REVERT: D 60 PHE cc_start: 0.8628 (p90) cc_final: 0.8047 (p90) REVERT: E 107 LYS cc_start: 0.8826 (mmtt) cc_final: 0.8607 (mmtm) REVERT: E 194 TYR cc_start: 0.8563 (m-80) cc_final: 0.8103 (m-80) REVERT: E 269 LEU cc_start: 0.9088 (mp) cc_final: 0.8810 (tt) REVERT: F 19 GLU cc_start: 0.8434 (mp0) cc_final: 0.8119 (mp0) REVERT: F 119 LEU cc_start: 0.8899 (mm) cc_final: 0.8602 (mm) REVERT: F 128 MET cc_start: 0.7979 (pmm) cc_final: 0.7464 (pmm) REVERT: F 155 TYR cc_start: 0.7983 (m-80) cc_final: 0.7654 (m-80) outliers start: 26 outliers final: 20 residues processed: 240 average time/residue: 0.2243 time to fit residues: 80.8481 Evaluate side-chains 239 residues out of total 1081 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 219 time to evaluate : 1.181 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 59 CYS Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain B residue 193 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain C residue 12 SER Chi-restraints excluded: chain C residue 39 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 48 VAL Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 15 LEU Chi-restraints excluded: chain D residue 37 SER Chi-restraints excluded: chain E residue 48 VAL Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 57 VAL Chi-restraints excluded: chain F residue 130 PHE Chi-restraints excluded: chain F residue 272 MET Chi-restraints excluded: chain F residue 276 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 144 random chunks: chunk 27 optimal weight: 0.4980 chunk 125 optimal weight: 0.9990 chunk 140 optimal weight: 4.9990 chunk 51 optimal weight: 2.9990 chunk 43 optimal weight: 4.9990 chunk 118 optimal weight: 6.9990 chunk 81 optimal weight: 5.9990 chunk 53 optimal weight: 9.9990 chunk 97 optimal weight: 4.9990 chunk 126 optimal weight: 0.7980 chunk 89 optimal weight: 4.9990 overall best weight: 2.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN C 163 ASN ** C 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 87 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 = 0.4094 r_free = 0.4094 target = 0.126282 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.085392 restraints weight = 37531.637| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3421 r_free = 0.3421 target = 0.087882 restraints weight = 21097.120| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 53)----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.089468 restraints weight = 15021.718| |-----------------------------------------------------------------------------| r_work (final): 0.3423 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3423 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3423 r_free = 0.3423 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3423 r_free = 0.3423 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3423 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7956 moved from start: 0.3139 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 14191 Z= 0.202 Angle : 0.725 11.775 19874 Z= 0.384 Chirality : 0.043 0.253 2233 Planarity : 0.005 0.053 2009 Dihedral : 25.108 179.980 3174 Min Nonbonded Distance : 2.253 Molprobity Statistics. All-atom Clashscore : 16.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.42 % Favored : 95.58 % Rotamer: Outliers : 2.59 % Allowed : 25.81 % Favored : 71.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.18 (0.23), residues: 1311 helix: 0.81 (0.20), residues: 629 sheet: -0.61 (0.36), residues: 201 loop : -1.05 (0.28), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 166 HIS 0.013 0.002 HIS C 146 PHE 0.027 0.002 PHE A 35 TYR 0.018 0.002 TYR C 92 ARG 0.005 0.000 ARG B 258 Details of bonding type rmsd hydrogen bonds : bond 0.04228 ( 670) hydrogen bonds : angle 4.23987 ( 1781) covalent geometry : bond 0.00463 (14191) covalent geometry : angle 0.72487 (19874) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5044.39 seconds wall clock time: 88 minutes 51.12 seconds (5331.12 seconds total)