Starting phenix.real_space_refine on Fri Jul 3 21:48:18 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9ey2_50052/07_2026/9ey2_50052.cif Found real_map, /net/cci-nas-00/data/ceres_data/9ey2_50052/07_2026/9ey2_50052.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.96 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9ey2_50052/07_2026/9ey2_50052.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9ey2_50052/07_2026/9ey2_50052.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9ey2_50052/07_2026/9ey2_50052.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9ey2_50052/07_2026/9ey2_50052.map" } resolution = 2.96 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.012 sd= 0.338 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 2 6.06 5 P 71 5.49 5 S 85 5.16 5 C 10210 2.51 5 N 2906 2.21 5 O 3281 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 6 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 16555 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 1848 Number of conformers: 1 Conformer: "" Number of residues, atoms: 255, 1848 Classifications: {'peptide': 255} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 241} Chain: "B" Number of atoms: 1848 Number of conformers: 1 Conformer: "" Number of residues, atoms: 255, 1848 Classifications: {'peptide': 255} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 241} Chain: "C" Number of atoms: 1848 Number of conformers: 1 Conformer: "" Number of residues, atoms: 255, 1848 Classifications: {'peptide': 255} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 241} Chain: "D" Number of atoms: 1848 Number of conformers: 1 Conformer: "" Number of residues, atoms: 255, 1848 Classifications: {'peptide': 255} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 241} Chain: "F" Number of atoms: 2355 Number of conformers: 1 Conformer: "" Number of residues, atoms: 284, 2355 Classifications: {'peptide': 284} Link IDs: {'PTRANS': 8, 'TRANS': 275} Chain breaks: 1 Chain: "T" Number of atoms: 1437 Number of conformers: 1 Conformer: "" Number of residues, atoms: 68, 1437 Classifications: {'RNA': 68} Modifications used: {'rna2p_pur': 10, 'rna2p_pyr': 7, 'rna3p_pur': 24, 'rna3p_pyr': 27} Link IDs: {'rna2p': 17, 'rna3p': 50} Chain breaks: 1 Chain: "E" Number of atoms: 5310 Number of conformers: 1 Conformer: "" Number of residues, atoms: 678, 5310 Classifications: {'peptide': 678} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 38, 'TRANS': 637} Chain breaks: 3 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "F" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Classifications: {'peptide': 1} Chain: "T" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 32 Unusual residues: {'GTP': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 3.79, per 1000 atoms: 0.23 Number of scatterers: 16555 At special positions: 0 Unit cell: (104.34, 119.045, 170.865, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 2 29.99 S 85 16.00 P 71 15.00 O 3281 8.00 N 2906 7.00 C 10210 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 1.61 Conformation dependent library (CDL) restraints added in 682.6 milliseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN E 901 " pdb="ZN ZN E 901 " - pdb=" ND1 HIS E 724 " pdb="ZN ZN E 901 " - pdb=" NE2 HIS E 551 " pdb=" ZN E 902 " pdb="ZN ZN E 902 " - pdb=" NE2 HIS E 644 " pdb="ZN ZN E 902 " - pdb=" NE2 HIS E 546 " pdb="ZN ZN E 902 " - pdb=" ND1 HIS E 548 " 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3614 Finding SS restraints... Secondary structure from input PDB file: 82 helices and 14 sheets defined 49.6% alpha, 14.1% beta 17 base pairs and 39 stacking pairs defined. Time for finding SS restraints: 2.36 Creating SS restraints... Processing helix chain 'A' and resid 20 through 33 Processing helix chain 'A' and resid 46 through 55 removed outlier: 3.718A pdb=" N GLN A 50 " --> pdb=" O GLY A 46 " (cutoff:3.500A) Processing helix chain 'A' and resid 67 through 83 Processing helix chain 'A' and resid 110 through 138 removed outlier: 3.550A pdb=" N GLY A 124 " --> pdb=" O VAL A 120 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR A 125 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLY A 134 " --> pdb=" O ARG A 130 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLN A 138 " --> pdb=" O GLY A 134 " (cutoff:3.500A) Processing helix chain 'A' and resid 155 through 159 Processing helix chain 'A' and resid 165 through 187 removed outlier: 4.662A pdb=" N LEU A 180 " --> pdb=" O VAL A 176 " (cutoff:3.500A) Proline residue: A 181 - end of helix Processing helix chain 'A' and resid 203 through 208 Processing helix chain 'A' and resid 210 through 220 Processing helix chain 'A' and resid 229 through 243 removed outlier: 3.678A pdb=" N TYR A 233 " --> pdb=" O ASP A 229 " (cutoff:3.500A) Processing helix chain 'B' and resid 20 through 33 Processing helix chain 'B' and resid 46 through 55 removed outlier: 3.659A pdb=" N GLN B 50 " --> pdb=" O GLY B 46 " (cutoff:3.500A) Processing helix chain 'B' and resid 67 through 83 Processing helix chain 'B' and resid 110 through 138 removed outlier: 3.560A pdb=" N GLY B 124 " --> pdb=" O VAL B 120 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N THR B 125 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLY B 134 " --> pdb=" O ARG B 130 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN B 138 " --> pdb=" O GLY B 134 " (cutoff:3.500A) Processing helix chain 'B' and resid 155 through 159 Processing helix chain 'B' and resid 165 through 187 removed outlier: 4.615A pdb=" N LEU B 180 " --> pdb=" O VAL B 176 " (cutoff:3.500A) Proline residue: B 181 - end of helix Processing helix chain 'B' and resid 203 through 208 Processing helix chain 'B' and resid 210 through 220 Processing helix chain 'B' and resid 229 through 243 removed outlier: 3.663A pdb=" N TYR B 233 " --> pdb=" O ASP B 229 " (cutoff:3.500A) Processing helix chain 'C' and resid 20 through 33 Processing helix chain 'C' and resid 46 through 55 Processing helix chain 'C' and resid 67 through 83 Processing helix chain 'C' and resid 110 through 138 removed outlier: 3.547A pdb=" N GLY C 124 " --> pdb=" O VAL C 120 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR C 125 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLY C 134 " --> pdb=" O ARG C 130 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN C 138 " --> pdb=" O GLY C 134 " (cutoff:3.500A) Processing helix chain 'C' and resid 155 through 159 Processing helix chain 'C' and resid 165 through 187 removed outlier: 4.641A pdb=" N LEU C 180 " --> pdb=" O VAL C 176 " (cutoff:3.500A) Proline residue: C 181 - end of helix Processing helix chain 'C' and resid 203 through 208 Processing helix chain 'C' and resid 210 through 221 removed outlier: 3.655A pdb=" N VAL C 221 " --> pdb=" O LEU C 217 " (cutoff:3.500A) Processing helix chain 'C' and resid 229 through 243 removed outlier: 3.722A pdb=" N TYR C 233 " --> pdb=" O ASP C 229 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 33 Processing helix chain 'D' and resid 46 through 55 removed outlier: 3.723A pdb=" N GLN D 50 " --> pdb=" O GLY D 46 " (cutoff:3.500A) Processing helix chain 'D' and resid 67 through 83 Processing helix chain 'D' and resid 110 through 138 removed outlier: 3.543A pdb=" N GLY D 124 " --> pdb=" O VAL D 120 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N THR D 125 " --> pdb=" O ASN D 121 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLY D 134 " --> pdb=" O ARG D 130 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN D 138 " --> pdb=" O GLY D 134 " (cutoff:3.500A) Processing helix chain 'D' and resid 155 through 159 Processing helix chain 'D' and resid 165 through 187 removed outlier: 4.626A pdb=" N LEU D 180 " --> pdb=" O VAL D 176 " (cutoff:3.500A) Proline residue: D 181 - end of helix Processing helix chain 'D' and resid 203 through 208 Processing helix chain 'D' and resid 210 through 220 Processing helix chain 'D' and resid 229 through 243 removed outlier: 3.658A pdb=" N TYR D 233 " --> pdb=" O ASP D 229 " (cutoff:3.500A) Processing helix chain 'F' and resid 93 through 105 removed outlier: 4.035A pdb=" N GLU F 99 " --> pdb=" O ARG F 95 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N MET F 100 " --> pdb=" O GLU F 96 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N TRP F 101 " --> pdb=" O PHE F 97 " (cutoff:3.500A) Processing helix chain 'F' and resid 113 through 123 removed outlier: 3.608A pdb=" N THR F 119 " --> pdb=" O GLU F 115 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLU F 122 " --> pdb=" O LYS F 118 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N CYS F 123 " --> pdb=" O THR F 119 " (cutoff:3.500A) Processing helix chain 'F' and resid 125 through 164 removed outlier: 3.527A pdb=" N GLU F 159 " --> pdb=" O ALA F 155 " (cutoff:3.500A) Processing helix chain 'F' and resid 182 through 202 Processing helix chain 'F' and resid 211 through 215 Processing helix chain 'F' and resid 216 through 236 removed outlier: 3.563A pdb=" N ASN F 222 " --> pdb=" O LYS F 218 " (cutoff:3.500A) Processing helix chain 'F' and resid 252 through 263 Processing helix chain 'F' and resid 264 through 269 removed outlier: 4.083A pdb=" N LYS F 268 " --> pdb=" O GLU F 264 " (cutoff:3.500A) Processing helix chain 'F' and resid 277 through 282 removed outlier: 3.524A pdb=" N LEU F 281 " --> pdb=" O SER F 277 " (cutoff:3.500A) Processing helix chain 'F' and resid 283 through 285 No H-bonds generated for 'chain 'F' and resid 283 through 285' Processing helix chain 'F' and resid 320 through 329 Processing helix chain 'F' and resid 337 through 341 Processing helix chain 'F' and resid 352 through 365 Processing helix chain 'F' and resid 368 through 373 Processing helix chain 'F' and resid 374 through 376 No H-bonds generated for 'chain 'F' and resid 374 through 376' Processing helix chain 'F' and resid 377 through 379 No H-bonds generated for 'chain 'F' and resid 377 through 379' Processing helix chain 'E' and resid 90 through 97 Processing helix chain 'E' and resid 101 through 103 No H-bonds generated for 'chain 'E' and resid 101 through 103' Processing helix chain 'E' and resid 114 through 119 Processing helix chain 'E' and resid 120 through 132 removed outlier: 3.847A pdb=" N LEU E 126 " --> pdb=" O SER E 122 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N THR E 127 " --> pdb=" O GLY E 123 " (cutoff:3.500A) Processing helix chain 'E' and resid 143 through 156 removed outlier: 3.980A pdb=" N ILE E 153 " --> pdb=" O GLU E 149 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N PHE E 154 " --> pdb=" O ALA E 150 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLY E 156 " --> pdb=" O LYS E 152 " (cutoff:3.500A) Processing helix chain 'E' and resid 255 through 263 Processing helix chain 'E' and resid 271 through 281 removed outlier: 3.506A pdb=" N ALA E 277 " --> pdb=" O PRO E 273 " (cutoff:3.500A) Processing helix chain 'E' and resid 285 through 289 removed outlier: 3.652A pdb=" N GLY E 288 " --> pdb=" O THR E 285 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ARG E 289 " --> pdb=" O HIS E 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 285 through 289' Processing helix chain 'E' and resid 313 through 315 No H-bonds generated for 'chain 'E' and resid 313 through 315' Processing helix chain 'E' and resid 316 through 322 Processing helix chain 'E' and resid 323 through 329 removed outlier: 3.944A pdb=" N TYR E 329 " --> pdb=" O THR E 325 " (cutoff:3.500A) Processing helix chain 'E' and resid 345 through 351 removed outlier: 3.747A pdb=" N ASP E 351 " --> pdb=" O SER E 347 " (cutoff:3.500A) Processing helix chain 'E' and resid 351 through 361 removed outlier: 3.815A pdb=" N PHE E 361 " --> pdb=" O TRP E 357 " (cutoff:3.500A) Processing helix chain 'E' and resid 379 through 393 removed outlier: 3.686A pdb=" N LEU E 391 " --> pdb=" O THR E 387 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ILE E 392 " --> pdb=" O GLN E 388 " (cutoff:3.500A) Processing helix chain 'E' and resid 442 through 452 Processing helix chain 'E' and resid 455 through 468 Processing helix chain 'E' and resid 519 through 529 Processing helix chain 'E' and resid 531 through 538 Processing helix chain 'E' and resid 554 through 570 Processing helix chain 'E' and resid 582 through 595 removed outlier: 3.741A pdb=" N ALA E 586 " --> pdb=" O ASN E 582 " (cutoff:3.500A) Processing helix chain 'E' and resid 598 through 600 No H-bonds generated for 'chain 'E' and resid 598 through 600' Processing helix chain 'E' and resid 608 through 611 removed outlier: 3.599A pdb=" N GLN E 611 " --> pdb=" O LYS E 608 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 608 through 611' Processing helix chain 'E' and resid 618 through 633 Processing helix chain 'E' and resid 670 through 677 Processing helix chain 'E' and resid 693 through 701 removed outlier: 3.939A pdb=" N GLU E 699 " --> pdb=" O GLU E 695 " (cutoff:3.500A) Processing helix chain 'E' and resid 704 through 715 Processing helix chain 'E' and resid 755 through 757 No H-bonds generated for 'chain 'E' and resid 755 through 757' Processing helix chain 'E' and resid 759 through 762 Processing helix chain 'E' and resid 763 through 771 Processing helix chain 'E' and resid 771 through 791 removed outlier: 3.641A pdb=" N GLU E 777 " --> pdb=" O GLY E 773 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 58 through 62 removed outlier: 6.671A pdb=" N ALA A 37 " --> pdb=" O VAL A 59 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N ALA A 61 " --> pdb=" O ALA A 37 " (cutoff:3.500A) removed outlier: 6.015A pdb=" N LEU A 39 " --> pdb=" O ALA A 61 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N ALA A 88 " --> pdb=" O ILE A 151 " (cutoff:3.500A) removed outlier: 7.785A pdb=" N THR A 153 " --> pdb=" O ALA A 88 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N ASN A 90 " --> pdb=" O THR A 153 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 101 through 102 Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 62 removed outlier: 6.668A pdb=" N ALA B 37 " --> pdb=" O VAL B 59 " (cutoff:3.500A) removed outlier: 7.450A pdb=" N ALA B 61 " --> pdb=" O ALA B 37 " (cutoff:3.500A) removed outlier: 6.015A pdb=" N LEU B 39 " --> pdb=" O ALA B 61 " (cutoff:3.500A) removed outlier: 6.281A pdb=" N ALA B 88 " --> pdb=" O ILE B 151 " (cutoff:3.500A) removed outlier: 7.785A pdb=" N THR B 153 " --> pdb=" O ALA B 88 " (cutoff:3.500A) removed outlier: 7.303A pdb=" N ASN B 90 " --> pdb=" O THR B 153 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 101 through 102 Processing sheet with id=AA5, first strand: chain 'C' and resid 58 through 62 removed outlier: 6.687A pdb=" N ALA C 37 " --> pdb=" O VAL C 59 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N ALA C 61 " --> pdb=" O ALA C 37 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N LEU C 39 " --> pdb=" O ALA C 61 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N ALA C 88 " --> pdb=" O ILE C 151 " (cutoff:3.500A) removed outlier: 7.795A pdb=" N THR C 153 " --> pdb=" O ALA C 88 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N ASN C 90 " --> pdb=" O THR C 153 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 101 through 102 Processing sheet with id=AA7, first strand: chain 'D' and resid 58 through 62 removed outlier: 6.686A pdb=" N ALA D 37 " --> pdb=" O VAL D 59 " (cutoff:3.500A) removed outlier: 7.478A pdb=" N ALA D 61 " --> pdb=" O ALA D 37 " (cutoff:3.500A) removed outlier: 6.029A pdb=" N LEU D 39 " --> pdb=" O ALA D 61 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N ALA D 88 " --> pdb=" O ILE D 151 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N THR D 153 " --> pdb=" O ALA D 88 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N ASN D 90 " --> pdb=" O THR D 153 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 101 through 102 Processing sheet with id=AA9, first strand: chain 'F' and resid 272 through 273 removed outlier: 8.713A pdb=" N ILE F 309 " --> pdb=" O PRO F 204 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N VAL F 206 " --> pdb=" O ILE F 309 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N GLY F 310 " --> pdb=" O LEU F 290 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA F 332 " --> pdb=" O ILE F 287 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'F' and resid 342 through 344 removed outlier: 5.086A pdb=" N GLY F 383 " --> pdb=" O GLN F 343 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 162 through 167 removed outlier: 3.590A pdb=" N GLY E 140 " --> pdb=" O ARG E 166 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ASP E 106 " --> pdb=" O VAL E 137 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N SER E 139 " --> pdb=" O ASP E 106 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N ILE E 108 " --> pdb=" O SER E 139 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N ARG E 82 " --> pdb=" O ASP E 106 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N ILE E 108 " --> pdb=" O ARG E 82 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N LEU E 84 " --> pdb=" O ILE E 108 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N ALA E 73 " --> pdb=" O VAL E 63 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N VAL E 58 " --> pdb=" O LEU E 427 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 173 through 174 removed outlier: 3.608A pdb=" N TYR E 173 " --> pdb=" O VAL E 180 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N ALA E 305 " --> pdb=" O LEU E 339 " (cutoff:3.500A) removed outlier: 8.507A pdb=" N VAL E 341 " --> pdb=" O ALA E 305 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N VAL E 307 " --> pdb=" O VAL E 341 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N HIS E 367 " --> pdb=" O VAL E 417 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 602 through 606 removed outlier: 6.019A pdb=" N LEU E 576 " --> pdb=" O SER E 603 " (cutoff:3.500A) removed outlier: 6.946A pdb=" N ILE E 605 " --> pdb=" O LEU E 576 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N VAL E 578 " --> pdb=" O ILE E 605 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N ALA E 540 " --> pdb=" O LEU E 577 " (cutoff:3.500A) removed outlier: 7.722A pdb=" N VAL E 579 " --> pdb=" O ALA E 540 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N VAL E 542 " --> pdb=" O VAL E 579 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N SER E 511 " --> pdb=" O ALA E 541 " (cutoff:3.500A) removed outlier: 8.691A pdb=" N PHE E 543 " --> pdb=" O SER E 511 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N LEU E 513 " --> pdb=" O PHE E 543 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THR E 510 " --> pdb=" O ILE E 506 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N ALA E 501 " --> pdb=" O LEU E 486 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N MET E 750 " --> pdb=" O PHE E 485 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 634 through 641 removed outlier: 6.822A pdb=" N VAL E 654 " --> pdb=" O GLU E 635 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N PHE E 637 " --> pdb=" O ALA E 652 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N ALA E 652 " --> pdb=" O PHE E 637 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N THR E 639 " --> pdb=" O GLY E 650 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N GLY E 650 " --> pdb=" O THR E 639 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N LYS E 660 " --> pdb=" O LEU E 682 " (cutoff:3.500A) removed outlier: 8.186A pdb=" N ILE E 684 " --> pdb=" O LYS E 660 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N VAL E 662 " --> pdb=" O ILE E 684 " (cutoff:3.500A) removed outlier: 8.410A pdb=" N GLU E 686 " --> pdb=" O VAL E 662 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N LEU E 683 " --> pdb=" O MET E 721 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ASN E 723 " --> pdb=" O LEU E 683 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N HIS E 685 " --> pdb=" O ASN E 723 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE E 720 " --> pdb=" O GLY E 744 " (cutoff:3.500A) 742 hydrogen bonds defined for protein. 2154 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 39 hydrogen bonds 78 hydrogen bond angles 0 basepair planarities 17 basepair parallelities 39 stacking parallelities Total time for adding SS restraints: 3.60 Time building geometry restraints manager: 1.97 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 3266 1.33 - 1.45: 4502 1.45 - 1.57: 8948 1.57 - 1.70: 141 1.70 - 1.82: 136 Bond restraints: 16993 Sorted by residual: bond pdb=" CG HIS E 551 " pdb=" CD2 HIS E 551 " ideal model delta sigma weight residual 1.354 1.296 0.058 1.10e-02 8.26e+03 2.78e+01 bond pdb=" CB HIS E 551 " pdb=" CG HIS E 551 " ideal model delta sigma weight residual 1.497 1.429 0.068 1.40e-02 5.10e+03 2.37e+01 bond pdb=" CG HIS E 724 " pdb=" ND1 HIS E 724 " ideal model delta sigma weight residual 1.378 1.425 -0.047 1.10e-02 8.26e+03 1.80e+01 bond pdb=" CD2 HIS E 551 " pdb=" NE2 HIS E 551 " ideal model delta sigma weight residual 1.374 1.331 0.043 1.10e-02 8.26e+03 1.55e+01 bond pdb=" N GLY E 489 " pdb=" CA GLY E 489 " ideal model delta sigma weight residual 1.444 1.479 -0.035 1.02e-02 9.61e+03 1.20e+01 ... (remaining 16988 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.63: 22592 2.63 - 5.26: 722 5.26 - 7.89: 16 7.89 - 10.52: 9 10.52 - 13.15: 2 Bond angle restraints: 23341 Sorted by residual: angle pdb=" N SER E 500 " pdb=" CA SER E 500 " pdb=" C SER E 500 " ideal model delta sigma weight residual 109.25 118.32 -9.07 1.53e+00 4.27e-01 3.51e+01 angle pdb=" N HIS E 527 " pdb=" CA HIS E 527 " pdb=" C HIS E 527 " ideal model delta sigma weight residual 111.69 105.32 6.37 1.23e+00 6.61e-01 2.68e+01 angle pdb=" CA ALA E 491 " pdb=" C ALA E 491 " pdb=" N ILE E 492 " ideal model delta sigma weight residual 119.98 116.10 3.88 8.50e-01 1.38e+00 2.08e+01 angle pdb=" PA GTP T 101 " pdb=" O3A GTP T 101 " pdb=" PB GTP T 101 " ideal model delta sigma weight residual 120.50 133.65 -13.15 3.00e+00 1.11e-01 1.92e+01 angle pdb=" CB HIS E 724 " pdb=" CG HIS E 724 " pdb=" ND1 HIS E 724 " ideal model delta sigma weight residual 122.70 129.18 -6.48 1.50e+00 4.44e-01 1.87e+01 ... (remaining 23336 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.45: 10021 35.45 - 70.91: 284 70.91 - 106.36: 33 106.36 - 141.82: 5 141.82 - 177.27: 3 Dihedral angle restraints: 10346 sinusoidal: 4723 harmonic: 5623 Sorted by residual: dihedral pdb=" O4' C T 44 " pdb=" C1' C T 44 " pdb=" N1 C T 44 " pdb=" C2 C T 44 " ideal model delta sinusoidal sigma weight residual 232.00 54.73 177.27 1 1.70e+01 3.46e-03 6.64e+01 dihedral pdb=" O4' C T 69 " pdb=" C1' C T 69 " pdb=" N1 C T 69 " pdb=" C2 C T 69 " ideal model delta sinusoidal sigma weight residual -128.00 36.28 -164.28 1 1.70e+01 3.46e-03 6.52e+01 dihedral pdb=" O4' C T 71 " pdb=" C1' C T 71 " pdb=" N1 C T 71 " pdb=" C2 C T 71 " ideal model delta sinusoidal sigma weight residual -128.00 27.72 -155.72 1 1.70e+01 3.46e-03 6.35e+01 ... (remaining 10343 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.117: 2628 0.117 - 0.235: 107 0.235 - 0.352: 0 0.352 - 0.469: 1 0.469 - 0.586: 1 Chirality restraints: 2737 Sorted by residual: chirality pdb=" P A T 19 " pdb=" OP1 A T 19 " pdb=" OP2 A T 19 " pdb=" O5' A T 19 " both_signs ideal model delta sigma weight residual True 2.41 3.00 -0.59 2.00e-01 2.50e+01 8.60e+00 chirality pdb=" P U T 2 " pdb=" OP1 U T 2 " pdb=" OP2 U T 2 " pdb=" O5' U T 2 " both_signs ideal model delta sigma weight residual True 2.41 -2.84 -0.43 2.00e-01 2.50e+01 4.68e+00 chirality pdb=" CA SAM F 501 " pdb=" N SAM F 501 " pdb=" C SAM F 501 " pdb=" CB SAM F 501 " both_signs ideal model delta sigma weight residual False 2.45 2.66 -0.21 2.00e-01 2.50e+01 1.11e+00 ... (remaining 2734 not shown) Planarity restraints: 2783 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' A T 28 " -0.069 2.00e-02 2.50e+03 3.08e-02 2.61e+01 pdb=" N9 A T 28 " 0.070 2.00e-02 2.50e+03 pdb=" C8 A T 28 " 0.010 2.00e-02 2.50e+03 pdb=" N7 A T 28 " -0.002 2.00e-02 2.50e+03 pdb=" C5 A T 28 " -0.004 2.00e-02 2.50e+03 pdb=" C6 A T 28 " -0.017 2.00e-02 2.50e+03 pdb=" N6 A T 28 " -0.015 2.00e-02 2.50e+03 pdb=" N1 A T 28 " 0.000 2.00e-02 2.50e+03 pdb=" C2 A T 28 " 0.007 2.00e-02 2.50e+03 pdb=" N3 A T 28 " 0.009 2.00e-02 2.50e+03 pdb=" C4 A T 28 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP E 659 " -0.053 2.00e-02 2.50e+03 2.71e-02 1.84e+01 pdb=" CG TRP E 659 " 0.059 2.00e-02 2.50e+03 pdb=" CD1 TRP E 659 " -0.003 2.00e-02 2.50e+03 pdb=" CD2 TRP E 659 " 0.011 2.00e-02 2.50e+03 pdb=" NE1 TRP E 659 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TRP E 659 " -0.004 2.00e-02 2.50e+03 pdb=" CE3 TRP E 659 " 0.018 2.00e-02 2.50e+03 pdb=" CZ2 TRP E 659 " -0.010 2.00e-02 2.50e+03 pdb=" CZ3 TRP E 659 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP E 659 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU E 128 " -0.021 2.00e-02 2.50e+03 4.28e-02 1.83e+01 pdb=" C LEU E 128 " 0.074 2.00e-02 2.50e+03 pdb=" O LEU E 128 " -0.028 2.00e-02 2.50e+03 pdb=" N LYS E 129 " -0.025 2.00e-02 2.50e+03 ... (remaining 2780 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 372 2.65 - 3.21: 14988 3.21 - 3.78: 27242 3.78 - 4.34: 39523 4.34 - 4.90: 61244 Nonbonded interactions: 143369 Sorted by model distance: nonbonded pdb=" OD2 ASP E 666 " pdb="ZN ZN E 901 " model vdw 2.088 2.230 nonbonded pdb=" OD2 ASP E 666 " pdb="ZN ZN E 902 " model vdw 2.113 2.230 nonbonded pdb=" OG1 THR D 153 " pdb=" OH TYR D 233 " model vdw 2.197 3.040 nonbonded pdb=" OG1 THR C 153 " pdb=" OH TYR C 233 " model vdw 2.204 3.040 nonbonded pdb=" OG1 THR B 153 " pdb=" OH TYR B 233 " model vdw 2.207 3.040 ... (remaining 143364 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 26.310 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: 0.410 Check model and map are aligned: 0.050 Set scattering table: 0.050 Process input model: 21.210 Find NCS groups from input model: 0.210 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:7.060 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 55.350 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8712 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 : 0.011 0.593 16999 Z= 0.619 Angle : 1.166 13.146 23341 Z= 0.834 Chirality : 0.060 0.586 2737 Planarity : 0.011 0.119 2783 Dihedral : 16.732 177.273 6732 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.47 % Favored : 96.53 % Rotamer: Outliers : 0.06 % Allowed : 2.61 % Favored : 97.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.77 (0.17), residues: 1962 helix: -0.34 (0.15), residues: 869 sheet: 0.66 (0.30), residues: 303 loop : -1.05 (0.20), residues: 790 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.031 0.003 ARG B 29 TYR 0.051 0.006 TYR E 59 PHE 0.057 0.008 PHE B 159 TRP 0.059 0.008 TRP E 659 HIS 0.051 0.006 HIS E 724 Details of bonding type rmsd/Z covalent geometry : bond 0.00909 / 0.58 (16993) covalent geometry : angle 1.16600 / 0.83 (23341) hydrogen bonds : bond 0.21168 / 14.69 ( 781) hydrogen bonds : angle 7.97218 / 5.68 ( 2232) metal coordination : bond 0.37734 / 23.05 ( 5) Misc. bond : bond 0.04695 / 2.47 ( 1) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 304 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 303 time to evaluate : 0.546 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 70 ASP cc_start: 0.8754 (m-30) cc_final: 0.8510 (m-30) REVERT: F 121 MET cc_start: 0.7984 (mtm) cc_final: 0.7667 (mpp) REVERT: F 152 MET cc_start: 0.7985 (tmm) cc_final: 0.7663 (tmm) REVERT: E 694 GLU cc_start: 0.7860 (mp0) cc_final: 0.7607 (mp0) outliers start: 1 outliers final: 0 residues processed: 303 average time/residue: 0.7895 time to fit residues: 258.4727 Evaluate side-chains 244 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 244 time to evaluate : 0.700 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 201 random chunks: chunk 98 optimal weight: 1.9990 chunk 194 optimal weight: 1.9990 chunk 107 optimal weight: 0.9990 chunk 10 optimal weight: 0.8980 chunk 66 optimal weight: 0.0980 chunk 130 optimal weight: 2.9990 chunk 124 optimal weight: 0.9990 chunk 103 optimal weight: 0.5980 chunk 200 optimal weight: 0.8980 chunk 77 optimal weight: 1.9990 chunk 122 optimal weight: 0.9980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN A 238 GLN B 56 ASN B 115 GLN B 235 HIS C 56 ASN D 260 GLN F 368 ASN E 452 GLN ** E 724 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2770 r_free = 0.2770 target = 0.059556 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.2426 r_free = 0.2426 target = 0.045730 restraints weight = 37513.333| |-----------------------------------------------------------------------------| r_work (start): 0.2424 rms_B_bonded: 1.84 r_work: 0.2319 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.2208 rms_B_bonded: 3.61 restraints_weight: 0.2500 r_work (final): 0.2208 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8920 moved from start: 0.1519 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 16999 Z= 0.207 Angle : 0.651 9.368 23341 Z= 0.345 Chirality : 0.044 0.249 2737 Planarity : 0.006 0.061 2783 Dihedral : 15.639 177.285 3152 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.34 % Favored : 97.66 % Rotamer: Outliers : 1.99 % Allowed : 10.89 % Favored : 87.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.34 (0.18), residues: 1962 helix: 0.97 (0.17), residues: 882 sheet: 0.45 (0.29), residues: 303 loop : -0.64 (0.21), residues: 777 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG C 252 TYR 0.022 0.002 TYR E 463 PHE 0.020 0.002 PHE E 521 TRP 0.025 0.002 TRP E 659 HIS 0.008 0.001 HIS F 242 Details of bonding type rmsd/Z covalent geometry : bond 0.00462 / 0.21 (16993) covalent geometry : angle 0.65127 / 0.34 (23341) hydrogen bonds : bond 0.05751 / 4.02 ( 781) hydrogen bonds : angle 5.34870 / 3.85 ( 2232) metal coordination : bond 0.01058 / 0.76 ( 5) Misc. bond : bond 0.00165 / 0.09 ( 1) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 287 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 255 time to evaluate : 0.692 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 112 GLU cc_start: 0.8631 (OUTLIER) cc_final: 0.8402 (mp0) REVERT: D 70 ASP cc_start: 0.8941 (m-30) cc_final: 0.8633 (m-30) REVERT: F 152 MET cc_start: 0.8130 (tmm) cc_final: 0.7859 (tmm) REVERT: F 368 ASN cc_start: 0.9144 (OUTLIER) cc_final: 0.8890 (p0) outliers start: 32 outliers final: 6 residues processed: 261 average time/residue: 0.8514 time to fit residues: 240.6072 Evaluate side-chains 248 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 240 time to evaluate : 0.605 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain B residue 112 GLU Chi-restraints excluded: chain B residue 214 CYS Chi-restraints excluded: chain D residue 214 CYS Chi-restraints excluded: chain F residue 100 MET Chi-restraints excluded: chain F residue 213 ASN Chi-restraints excluded: chain F residue 299 THR Chi-restraints excluded: chain F residue 368 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 201 random chunks: chunk 81 optimal weight: 0.7980 chunk 63 optimal weight: 1.9990 chunk 154 optimal weight: 0.9990 chunk 49 optimal weight: 1.9990 chunk 140 optimal weight: 0.9990 chunk 117 optimal weight: 0.7980 chunk 21 optimal weight: 0.5980 chunk 26 optimal weight: 2.9990 chunk 14 optimal weight: 0.8980 chunk 42 optimal weight: 0.9990 chunk 142 optimal weight: 0.0270 overall best weight: 0.6238 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN B 56 ASN ** B 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 115 GLN F 263 GLN E 92 GLN E 583 GLN ** E 724 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2771 r_free = 0.2771 target = 0.059534 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.2424 r_free = 0.2424 target = 0.045576 restraints weight = 37838.184| |-----------------------------------------------------------------------------| r_work (start): 0.2425 rms_B_bonded: 1.90 r_work: 0.2316 rms_B_bonded: 2.48 restraints_weight: 0.5000 r_work: 0.2207 rms_B_bonded: 3.75 restraints_weight: 0.2500 r_work (final): 0.2207 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8924 moved from start: 0.1735 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 16999 Z= 0.183 Angle : 0.599 10.717 23341 Z= 0.315 Chirality : 0.043 0.186 2737 Planarity : 0.006 0.061 2783 Dihedral : 15.562 177.449 3152 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 2.43 % Allowed : 12.76 % Favored : 84.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.58 (0.18), residues: 1962 helix: 1.30 (0.17), residues: 886 sheet: 0.32 (0.29), residues: 303 loop : -0.59 (0.21), residues: 773 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG E 104 TYR 0.020 0.002 TYR E 463 PHE 0.018 0.002 PHE E 521 TRP 0.020 0.002 TRP E 659 HIS 0.004 0.001 HIS E 393 Details of bonding type rmsd/Z covalent geometry : bond 0.00409 / 0.18 (16993) covalent geometry : angle 0.59923 / 0.32 (23341) hydrogen bonds : bond 0.05064 / 3.55 ( 781) hydrogen bonds : angle 5.08731 / 3.66 ( 2232) metal coordination : bond 0.00372 / 0.24 ( 5) Misc. bond : bond 0.00018 / 0.01 ( 1) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 255 time to evaluate : 0.659 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 232 GLU cc_start: 0.8688 (OUTLIER) cc_final: 0.8335 (mt-10) REVERT: A 254 ASP cc_start: 0.9198 (p0) cc_final: 0.8996 (p0) REVERT: B 48 GLU cc_start: 0.8871 (OUTLIER) cc_final: 0.8134 (tm-30) REVERT: B 226 ARG cc_start: 0.8974 (OUTLIER) cc_final: 0.6836 (ptm160) REVERT: C 99 LYS cc_start: 0.9363 (OUTLIER) cc_final: 0.8886 (mttm) REVERT: F 152 MET cc_start: 0.8086 (tmm) cc_final: 0.7718 (tmm) REVERT: F 212 GLU cc_start: 0.7890 (mp0) cc_final: 0.7649 (mp0) REVERT: F 371 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7935 (mp0) REVERT: E 587 TRP cc_start: 0.9051 (OUTLIER) cc_final: 0.8731 (t-100) outliers start: 39 outliers final: 11 residues processed: 268 average time/residue: 0.8450 time to fit residues: 245.5279 Evaluate side-chains 262 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 245 time to evaluate : 0.606 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 SER Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 102 ASN Chi-restraints excluded: chain B residue 107 GLN Chi-restraints excluded: chain B residue 214 CYS Chi-restraints excluded: chain B residue 226 ARG Chi-restraints excluded: chain C residue 99 LYS Chi-restraints excluded: chain D residue 214 CYS Chi-restraints excluded: chain F residue 100 MET Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 213 ASN Chi-restraints excluded: chain F residue 299 THR Chi-restraints excluded: chain F residue 371 GLU Chi-restraints excluded: chain E residue 101 LYS Chi-restraints excluded: chain E residue 587 TRP Chi-restraints excluded: chain E residue 775 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 201 random chunks: chunk 93 optimal weight: 1.9990 chunk 132 optimal weight: 3.9990 chunk 115 optimal weight: 0.9980 chunk 10 optimal weight: 0.9980 chunk 137 optimal weight: 1.9990 chunk 175 optimal weight: 0.8980 chunk 80 optimal weight: 1.9990 chunk 179 optimal weight: 0.9980 chunk 193 optimal weight: 0.9990 chunk 117 optimal weight: 0.8980 chunk 116 optimal weight: 1.9990 overall best weight: 0.9580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN B 56 ASN E 589 GLN E 593 ASN ** E 724 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 727 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2740 r_free = 0.2740 target = 0.058289 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.2396 r_free = 0.2396 target = 0.044719 restraints weight = 37880.541| |-----------------------------------------------------------------------------| r_work (start): 0.2391 rms_B_bonded: 1.73 r_work: 0.2281 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.2170 rms_B_bonded: 3.59 restraints_weight: 0.2500 r_work (final): 0.2170 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8937 moved from start: 0.1941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 16999 Z= 0.245 Angle : 0.661 9.312 23341 Z= 0.348 Chirality : 0.045 0.161 2737 Planarity : 0.006 0.069 2783 Dihedral : 15.545 176.778 3152 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 2.86 % Allowed : 13.88 % Favored : 83.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.53 (0.18), residues: 1962 helix: 1.28 (0.17), residues: 890 sheet: 0.31 (0.30), residues: 288 loop : -0.65 (0.21), residues: 784 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG E 430 TYR 0.021 0.002 TYR E 59 PHE 0.021 0.002 PHE E 521 TRP 0.023 0.002 TRP E 659 HIS 0.006 0.001 HIS F 242 Details of bonding type rmsd/Z covalent geometry : bond 0.00561 / 0.24 (16993) covalent geometry : angle 0.66069 / 0.35 (23341) hydrogen bonds : bond 0.05359 / 3.75 ( 781) hydrogen bonds : angle 5.12396 / 3.69 ( 2232) metal coordination : bond 0.00673 / 0.43 ( 5) Misc. bond : bond 0.00060 / 0.03 ( 1) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 304 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 258 time to evaluate : 0.626 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 77 LEU cc_start: 0.9033 (tp) cc_final: 0.8811 (tt) REVERT: B 28 GLU cc_start: 0.8008 (tp30) cc_final: 0.7790 (tp30) REVERT: B 48 GLU cc_start: 0.8881 (OUTLIER) cc_final: 0.8083 (tm-30) REVERT: B 226 ARG cc_start: 0.9094 (OUTLIER) cc_final: 0.6935 (ptm160) REVERT: C 99 LYS cc_start: 0.9353 (OUTLIER) cc_final: 0.8836 (mttm) REVERT: F 134 LYS cc_start: 0.8994 (OUTLIER) cc_final: 0.8717 (ttmt) REVERT: F 212 GLU cc_start: 0.7924 (mp0) cc_final: 0.7613 (mp0) REVERT: E 587 TRP cc_start: 0.9081 (OUTLIER) cc_final: 0.8690 (t-100) outliers start: 46 outliers final: 13 residues processed: 276 average time/residue: 0.8374 time to fit residues: 250.8315 Evaluate side-chains 260 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 242 time to evaluate : 0.601 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 SER Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 102 ASN Chi-restraints excluded: chain B residue 107 GLN Chi-restraints excluded: chain B residue 214 CYS Chi-restraints excluded: chain B residue 226 ARG Chi-restraints excluded: chain C residue 99 LYS Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain D residue 214 CYS Chi-restraints excluded: chain F residue 100 MET Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 213 ASN Chi-restraints excluded: chain F residue 299 THR Chi-restraints excluded: chain E residue 587 TRP Chi-restraints excluded: chain E residue 775 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 201 random chunks: chunk 176 optimal weight: 0.9980 chunk 140 optimal weight: 1.9990 chunk 106 optimal weight: 3.9990 chunk 165 optimal weight: 0.3980 chunk 138 optimal weight: 0.5980 chunk 100 optimal weight: 4.9990 chunk 192 optimal weight: 0.4980 chunk 18 optimal weight: 2.9990 chunk 83 optimal weight: 1.9990 chunk 19 optimal weight: 0.4980 chunk 16 optimal weight: 0.5980 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN B 56 ASN F 147 GLN F 221 GLN F 263 GLN E 455 ASN E 638 GLN ** E 724 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2775 r_free = 0.2775 target = 0.059679 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.2433 r_free = 0.2433 target = 0.045906 restraints weight = 37474.734| |-----------------------------------------------------------------------------| r_work (start): 0.2427 rms_B_bonded: 1.79 r_work: 0.2320 rms_B_bonded: 2.38 restraints_weight: 0.5000 r_work: 0.2211 rms_B_bonded: 3.64 restraints_weight: 0.2500 r_work (final): 0.2211 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8915 moved from start: 0.2096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 16999 Z= 0.162 Angle : 0.593 8.793 23341 Z= 0.310 Chirality : 0.043 0.161 2737 Planarity : 0.005 0.067 2783 Dihedral : 15.492 177.012 3152 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 2.36 % Allowed : 15.56 % Favored : 82.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.64 (0.19), residues: 1962 helix: 1.38 (0.17), residues: 898 sheet: 0.26 (0.29), residues: 302 loop : -0.61 (0.21), residues: 762 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG E 166 TYR 0.020 0.002 TYR E 463 PHE 0.016 0.002 PHE E 735 TRP 0.019 0.002 TRP E 659 HIS 0.004 0.001 HIS E 393 Details of bonding type rmsd/Z covalent geometry : bond 0.00365 / 0.16 (16993) covalent geometry : angle 0.59331 / 0.31 (23341) hydrogen bonds : bond 0.04485 / 3.16 ( 781) hydrogen bonds : angle 4.95215 / 3.56 ( 2232) metal coordination : bond 0.00301 / 0.21 ( 5) Misc. bond : bond 0.00026 / 0.01 ( 1) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 299 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 261 time to evaluate : 0.705 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 48 GLU cc_start: 0.8861 (OUTLIER) cc_final: 0.8017 (tm-30) REVERT: B 107 GLN cc_start: 0.8800 (OUTLIER) cc_final: 0.8472 (mt0) REVERT: B 112 GLU cc_start: 0.8677 (OUTLIER) cc_final: 0.8263 (mp0) REVERT: B 226 ARG cc_start: 0.9063 (OUTLIER) cc_final: 0.6853 (ptm160) REVERT: C 99 LYS cc_start: 0.9356 (OUTLIER) cc_final: 0.8850 (mttm) REVERT: F 134 LYS cc_start: 0.8992 (OUTLIER) cc_final: 0.8727 (ttmt) REVERT: E 92 GLN cc_start: 0.8649 (OUTLIER) cc_final: 0.8017 (tt0) REVERT: E 250 LYS cc_start: 0.8714 (ttmm) cc_final: 0.7910 (tppp) REVERT: E 587 TRP cc_start: 0.9056 (OUTLIER) cc_final: 0.8623 (t-100) outliers start: 38 outliers final: 12 residues processed: 275 average time/residue: 0.8416 time to fit residues: 251.0872 Evaluate side-chains 262 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 242 time to evaluate : 0.630 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 36 SER Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 102 ASN Chi-restraints excluded: chain B residue 107 GLN Chi-restraints excluded: chain B residue 112 GLU Chi-restraints excluded: chain B residue 226 ARG Chi-restraints excluded: chain C residue 99 LYS Chi-restraints excluded: chain D residue 214 CYS Chi-restraints excluded: chain F residue 100 MET Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 213 ASN Chi-restraints excluded: chain F residue 220 LEU Chi-restraints excluded: chain F residue 299 THR Chi-restraints excluded: chain E residue 69 ASP Chi-restraints excluded: chain E residue 92 GLN Chi-restraints excluded: chain E residue 101 LYS Chi-restraints excluded: chain E residue 587 TRP Chi-restraints excluded: chain E residue 775 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 201 random chunks: chunk 121 optimal weight: 1.9990 chunk 176 optimal weight: 1.9990 chunk 167 optimal weight: 0.0370 chunk 177 optimal weight: 0.1980 chunk 187 optimal weight: 1.9990 chunk 88 optimal weight: 0.9990 chunk 10 optimal weight: 0.9990 chunk 144 optimal weight: 0.0970 chunk 178 optimal weight: 0.0970 chunk 138 optimal weight: 0.8980 chunk 44 optimal weight: 0.8980 overall best weight: 0.2654 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN B 56 ASN ** C 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 147 GLN F 221 GLN F 222 ASN E 96 GLN E 455 ASN ** E 724 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2806 r_free = 0.2806 target = 0.060919 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.2467 r_free = 0.2467 target = 0.047157 restraints weight = 37663.005| |-----------------------------------------------------------------------------| r_work (start): 0.2465 rms_B_bonded: 1.71 r_work: 0.2357 rms_B_bonded: 2.34 restraints_weight: 0.5000 r_work: 0.2244 rms_B_bonded: 3.70 restraints_weight: 0.2500 r_work (final): 0.2244 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8894 moved from start: 0.2216 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 16999 Z= 0.127 Angle : 0.571 9.445 23341 Z= 0.297 Chirality : 0.042 0.157 2737 Planarity : 0.005 0.073 2783 Dihedral : 15.439 177.602 3152 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 2.30 % Allowed : 16.80 % Favored : 80.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.77 (0.19), residues: 1962 helix: 1.53 (0.17), residues: 897 sheet: 0.17 (0.29), residues: 302 loop : -0.50 (0.22), residues: 763 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG E 166 TYR 0.021 0.002 TYR E 463 PHE 0.016 0.001 PHE E 735 TRP 0.016 0.001 TRP E 659 HIS 0.004 0.001 HIS E 393 Details of bonding type rmsd/Z covalent geometry : bond 0.00281 / 0.13 (16993) covalent geometry : angle 0.57056 / 0.30 (23341) hydrogen bonds : bond 0.03998 / 2.82 ( 781) hydrogen bonds : angle 4.81079 / 3.45 ( 2232) metal coordination : bond 0.00179 / 0.12 ( 5) Misc. bond : bond 0.00026 / 0.01 ( 1) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 286 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 249 time to evaluate : 0.597 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 232 GLU cc_start: 0.8734 (OUTLIER) cc_final: 0.7887 (mt-10) REVERT: B 48 GLU cc_start: 0.8845 (OUTLIER) cc_final: 0.8007 (tm-30) REVERT: B 107 GLN cc_start: 0.8729 (OUTLIER) cc_final: 0.8289 (mt0) REVERT: B 112 GLU cc_start: 0.8697 (OUTLIER) cc_final: 0.8301 (mp0) REVERT: B 226 ARG cc_start: 0.9020 (OUTLIER) cc_final: 0.6864 (ptm160) REVERT: B 229 ASP cc_start: 0.8764 (OUTLIER) cc_final: 0.8392 (t0) REVERT: C 99 LYS cc_start: 0.9342 (OUTLIER) cc_final: 0.8848 (mttm) REVERT: D 70 ASP cc_start: 0.8630 (m-30) cc_final: 0.8092 (m-30) REVERT: D 226 ARG cc_start: 0.9118 (ptt-90) cc_final: 0.8836 (ptt-90) REVERT: E 250 LYS cc_start: 0.8693 (ttmm) cc_final: 0.8363 (tppp) REVERT: E 587 TRP cc_start: 0.9023 (OUTLIER) cc_final: 0.8543 (t-100) outliers start: 37 outliers final: 9 residues processed: 264 average time/residue: 0.8346 time to fit residues: 238.5627 Evaluate side-chains 261 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 244 time to evaluate : 0.639 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain B residue 36 SER Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 107 GLN Chi-restraints excluded: chain B residue 112 GLU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 226 ARG Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain C residue 99 LYS Chi-restraints excluded: chain D residue 214 CYS Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 213 ASN Chi-restraints excluded: chain F residue 220 LEU Chi-restraints excluded: chain F residue 299 THR Chi-restraints excluded: chain E residue 69 ASP Chi-restraints excluded: chain E residue 101 LYS Chi-restraints excluded: chain E residue 587 TRP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 201 random chunks: chunk 4 optimal weight: 1.9990 chunk 115 optimal weight: 0.7980 chunk 48 optimal weight: 0.5980 chunk 167 optimal weight: 0.1980 chunk 55 optimal weight: 0.3980 chunk 107 optimal weight: 1.9990 chunk 100 optimal weight: 3.9990 chunk 111 optimal weight: 1.9990 chunk 106 optimal weight: 1.9990 chunk 40 optimal weight: 0.6980 chunk 0 optimal weight: 1.9990 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN B 56 ASN F 147 GLN F 221 GLN F 263 GLN E 96 GLN E 455 ASN E 461 GLN E 647 HIS ** E 724 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 727 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2785 r_free = 0.2785 target = 0.060069 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.2443 r_free = 0.2443 target = 0.046287 restraints weight = 37315.830| |-----------------------------------------------------------------------------| r_work (start): 0.2440 rms_B_bonded: 1.70 r_work: 0.2332 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.2220 rms_B_bonded: 3.66 restraints_weight: 0.2500 r_work (final): 0.2220 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8908 moved from start: 0.2225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 16999 Z= 0.166 Angle : 0.604 10.269 23341 Z= 0.314 Chirality : 0.043 0.156 2737 Planarity : 0.005 0.081 2783 Dihedral : 15.400 177.345 3152 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 2.30 % Allowed : 17.24 % Favored : 80.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.76 (0.19), residues: 1962 helix: 1.50 (0.17), residues: 897 sheet: 0.25 (0.29), residues: 302 loop : -0.53 (0.22), residues: 763 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG E 166 TYR 0.022 0.002 TYR E 463 PHE 0.018 0.002 PHE F 97 TRP 0.016 0.002 TRP E 659 HIS 0.012 0.001 HIS E 647 Details of bonding type rmsd/Z covalent geometry : bond 0.00378 / 0.17 (16993) covalent geometry : angle 0.60361 / 0.31 (23341) hydrogen bonds : bond 0.04387 / 3.08 ( 781) hydrogen bonds : angle 4.85873 / 3.49 ( 2232) metal coordination : bond 0.00403 / 0.27 ( 5) Misc. bond : bond 0.00013 / 0.01 ( 1) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 288 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 251 time to evaluate : 0.620 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 232 GLU cc_start: 0.8752 (OUTLIER) cc_final: 0.7775 (mt-10) REVERT: B 48 GLU cc_start: 0.8862 (OUTLIER) cc_final: 0.8016 (tm-30) REVERT: B 102 ASN cc_start: 0.8326 (p0) cc_final: 0.8099 (p0) REVERT: B 107 GLN cc_start: 0.8713 (OUTLIER) cc_final: 0.8473 (mt0) REVERT: B 112 GLU cc_start: 0.8676 (OUTLIER) cc_final: 0.8261 (mp0) REVERT: B 226 ARG cc_start: 0.9028 (OUTLIER) cc_final: 0.6859 (ptm160) REVERT: C 99 LYS cc_start: 0.9355 (OUTLIER) cc_final: 0.8850 (mttm) REVERT: D 70 ASP cc_start: 0.8638 (m-30) cc_final: 0.8212 (m-30) REVERT: D 226 ARG cc_start: 0.9144 (ptt-90) cc_final: 0.8870 (ptt-90) REVERT: E 587 TRP cc_start: 0.9039 (OUTLIER) cc_final: 0.8605 (t-100) outliers start: 37 outliers final: 15 residues processed: 268 average time/residue: 0.7796 time to fit residues: 226.4553 Evaluate side-chains 264 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 242 time to evaluate : 0.696 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 SER Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain B residue 36 SER Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 107 GLN Chi-restraints excluded: chain B residue 112 GLU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 226 ARG Chi-restraints excluded: chain C residue 99 LYS Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 214 CYS Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 213 ASN Chi-restraints excluded: chain F residue 220 LEU Chi-restraints excluded: chain F residue 299 THR Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 69 ASP Chi-restraints excluded: chain E residue 101 LYS Chi-restraints excluded: chain E residue 441 CYS Chi-restraints excluded: chain E residue 587 TRP Chi-restraints excluded: chain E residue 775 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 201 random chunks: chunk 20 optimal weight: 0.8980 chunk 62 optimal weight: 0.5980 chunk 127 optimal weight: 0.6980 chunk 68 optimal weight: 0.6980 chunk 36 optimal weight: 0.7980 chunk 118 optimal weight: 1.9990 chunk 112 optimal weight: 0.9980 chunk 111 optimal weight: 0.6980 chunk 171 optimal weight: 1.9990 chunk 61 optimal weight: 1.9990 chunk 22 optimal weight: 0.4980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN B 56 ASN F 147 GLN F 221 GLN E 96 GLN E 455 ASN E 461 GLN E 647 HIS ** E 724 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2778 r_free = 0.2778 target = 0.059960 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.2437 r_free = 0.2437 target = 0.046268 restraints weight = 37826.133| |-----------------------------------------------------------------------------| r_work (start): 0.2432 rms_B_bonded: 1.69 r_work: 0.2325 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.2213 rms_B_bonded: 3.65 restraints_weight: 0.2500 r_work (final): 0.2213 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8912 moved from start: 0.2256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 16999 Z= 0.184 Angle : 0.627 11.419 23341 Z= 0.326 Chirality : 0.043 0.159 2737 Planarity : 0.005 0.085 2783 Dihedral : 15.407 177.173 3152 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 6.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 2.36 % Allowed : 17.73 % Favored : 79.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.73 (0.19), residues: 1962 helix: 1.46 (0.17), residues: 898 sheet: 0.24 (0.29), residues: 302 loop : -0.53 (0.22), residues: 762 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG B 252 TYR 0.023 0.002 TYR E 463 PHE 0.016 0.002 PHE E 521 TRP 0.017 0.002 TRP E 659 HIS 0.009 0.001 HIS E 647 Details of bonding type rmsd/Z covalent geometry : bond 0.00421 / 0.18 (16993) covalent geometry : angle 0.62665 / 0.33 (23341) hydrogen bonds : bond 0.04520 / 3.18 ( 781) hydrogen bonds : angle 4.92541 / 3.53 ( 2232) metal coordination : bond 0.00431 / 0.29 ( 5) Misc. bond : bond 0.00001 / 0.00 ( 1) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 286 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 248 time to evaluate : 0.479 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 48 GLU cc_start: 0.8861 (OUTLIER) cc_final: 0.8015 (tm-30) REVERT: B 112 GLU cc_start: 0.8675 (OUTLIER) cc_final: 0.8271 (mp0) REVERT: B 226 ARG cc_start: 0.9036 (OUTLIER) cc_final: 0.6846 (ptm160) REVERT: C 99 LYS cc_start: 0.9354 (OUTLIER) cc_final: 0.8846 (mttm) REVERT: D 70 ASP cc_start: 0.8653 (m-30) cc_final: 0.8276 (m-30) REVERT: F 134 LYS cc_start: 0.8963 (OUTLIER) cc_final: 0.8682 (ttmt) REVERT: E 587 TRP cc_start: 0.9047 (OUTLIER) cc_final: 0.8686 (t-100) REVERT: E 699 GLU cc_start: 0.8372 (tp30) cc_final: 0.8105 (mt-10) outliers start: 38 outliers final: 16 residues processed: 268 average time/residue: 0.8134 time to fit residues: 236.1957 Evaluate side-chains 263 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 241 time to evaluate : 0.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 SER Chi-restraints excluded: chain B residue 36 SER Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 112 GLU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 226 ARG Chi-restraints excluded: chain C residue 99 LYS Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain D residue 214 CYS Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 213 ASN Chi-restraints excluded: chain F residue 220 LEU Chi-restraints excluded: chain F residue 299 THR Chi-restraints excluded: chain F residue 357 ILE Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 69 ASP Chi-restraints excluded: chain E residue 101 LYS Chi-restraints excluded: chain E residue 441 CYS Chi-restraints excluded: chain E residue 587 TRP Chi-restraints excluded: chain E residue 775 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 201 random chunks: chunk 62 optimal weight: 0.1980 chunk 132 optimal weight: 3.9990 chunk 183 optimal weight: 0.6980 chunk 147 optimal weight: 0.0980 chunk 127 optimal weight: 0.7980 chunk 85 optimal weight: 0.4980 chunk 4 optimal weight: 0.9990 chunk 1 optimal weight: 0.2980 chunk 2 optimal weight: 0.6980 chunk 12 optimal weight: 0.8980 chunk 198 optimal weight: 0.9990 overall best weight: 0.3580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN B 56 ASN F 147 GLN F 221 GLN F 263 GLN E 96 GLN E 455 ASN E 461 GLN E 647 HIS ** E 724 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2804 r_free = 0.2804 target = 0.060832 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.2462 r_free = 0.2462 target = 0.046948 restraints weight = 37650.905| |-----------------------------------------------------------------------------| r_work (start): 0.2458 rms_B_bonded: 1.77 r_work: 0.2351 rms_B_bonded: 2.39 restraints_weight: 0.5000 r_work: 0.2239 rms_B_bonded: 3.75 restraints_weight: 0.2500 r_work (final): 0.2239 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8897 moved from start: 0.2330 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 16999 Z= 0.141 Angle : 0.607 12.344 23341 Z= 0.314 Chirality : 0.042 0.157 2737 Planarity : 0.005 0.085 2783 Dihedral : 15.402 177.547 3152 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.45 % Favored : 97.50 % Rotamer: Outliers : 1.93 % Allowed : 18.17 % Favored : 79.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.79 (0.19), residues: 1962 helix: 1.54 (0.17), residues: 898 sheet: 0.17 (0.29), residues: 302 loop : -0.48 (0.22), residues: 762 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG E 166 TYR 0.021 0.002 TYR E 463 PHE 0.013 0.001 PHE E 521 TRP 0.017 0.001 TRP E 659 HIS 0.005 0.001 HIS E 393 Details of bonding type rmsd/Z covalent geometry : bond 0.00320 / 0.14 (16993) covalent geometry : angle 0.60701 / 0.31 (23341) hydrogen bonds : bond 0.04071 / 2.87 ( 781) hydrogen bonds : angle 4.82987 / 3.46 ( 2232) metal coordination : bond 0.00229 / 0.16 ( 5) Misc. bond : bond 0.00016 / 0.01 ( 1) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 287 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 256 time to evaluate : 0.789 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 232 GLU cc_start: 0.8754 (OUTLIER) cc_final: 0.7599 (mp0) REVERT: B 48 GLU cc_start: 0.8843 (OUTLIER) cc_final: 0.8005 (tm-30) REVERT: B 112 GLU cc_start: 0.8677 (OUTLIER) cc_final: 0.8277 (mp0) REVERT: B 226 ARG cc_start: 0.9000 (OUTLIER) cc_final: 0.6830 (ptm160) REVERT: B 229 ASP cc_start: 0.8805 (OUTLIER) cc_final: 0.8447 (t0) REVERT: C 99 LYS cc_start: 0.9341 (OUTLIER) cc_final: 0.8843 (mttm) REVERT: D 70 ASP cc_start: 0.8620 (m-30) cc_final: 0.8289 (m-30) REVERT: E 587 TRP cc_start: 0.9014 (OUTLIER) cc_final: 0.8515 (t-100) outliers start: 31 outliers final: 13 residues processed: 271 average time/residue: 0.7951 time to fit residues: 233.6534 Evaluate side-chains 261 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 241 time to evaluate : 0.654 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 SER Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain B residue 36 SER Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 112 GLU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 226 ARG Chi-restraints excluded: chain B residue 229 ASP Chi-restraints excluded: chain C residue 99 LYS Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain D residue 214 CYS Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 213 ASN Chi-restraints excluded: chain F residue 299 THR Chi-restraints excluded: chain E residue 69 ASP Chi-restraints excluded: chain E residue 101 LYS Chi-restraints excluded: chain E residue 441 CYS Chi-restraints excluded: chain E residue 587 TRP Chi-restraints excluded: chain E residue 775 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 201 random chunks: chunk 99 optimal weight: 1.9990 chunk 28 optimal weight: 1.9990 chunk 78 optimal weight: 0.0870 chunk 0 optimal weight: 1.9990 chunk 197 optimal weight: 0.0870 chunk 150 optimal weight: 2.9990 chunk 102 optimal weight: 3.9990 chunk 9 optimal weight: 1.9990 chunk 124 optimal weight: 0.5980 chunk 14 optimal weight: 1.9990 chunk 44 optimal weight: 0.6980 overall best weight: 0.6938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN B 56 ASN D 107 GLN F 147 GLN F 221 GLN E 96 GLN E 455 ASN E 461 GLN ** E 724 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2776 r_free = 0.2776 target = 0.059721 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.2430 r_free = 0.2430 target = 0.045823 restraints weight = 37379.973| |-----------------------------------------------------------------------------| r_work (start): 0.2427 rms_B_bonded: 1.80 r_work: 0.2321 rms_B_bonded: 2.36 restraints_weight: 0.5000 r_work: 0.2212 rms_B_bonded: 3.68 restraints_weight: 0.2500 r_work (final): 0.2212 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8918 moved from start: 0.2303 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 16999 Z= 0.199 Angle : 0.672 13.479 23341 Z= 0.345 Chirality : 0.044 0.156 2737 Planarity : 0.006 0.091 2783 Dihedral : 15.375 177.271 3152 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 1.68 % Allowed : 18.92 % Favored : 79.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.70 (0.19), residues: 1962 helix: 1.44 (0.17), residues: 897 sheet: 0.28 (0.29), residues: 302 loop : -0.57 (0.21), residues: 763 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG E 166 TYR 0.022 0.002 TYR E 463 PHE 0.016 0.002 PHE E 521 TRP 0.016 0.002 TRP E 659 HIS 0.005 0.001 HIS E 393 Details of bonding type rmsd/Z covalent geometry : bond 0.00462 / 0.20 (16993) covalent geometry : angle 0.67190 / 0.35 (23341) hydrogen bonds : bond 0.04630 / 3.26 ( 781) hydrogen bonds : angle 4.93377 / 3.54 ( 2232) metal coordination : bond 0.00492 / 0.32 ( 5) Misc. bond : bond 0.00009 / 0.00 ( 1) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3924 Ramachandran restraints generated. 1962 Oldfield, 0 Emsley, 1962 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 272 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 245 time to evaluate : 0.684 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 232 GLU cc_start: 0.8775 (OUTLIER) cc_final: 0.7647 (mp0) REVERT: B 48 GLU cc_start: 0.8845 (OUTLIER) cc_final: 0.7992 (tm-30) REVERT: B 112 GLU cc_start: 0.8671 (OUTLIER) cc_final: 0.8278 (mp0) REVERT: C 99 LYS cc_start: 0.9360 (OUTLIER) cc_final: 0.8850 (mttm) REVERT: D 70 ASP cc_start: 0.8625 (m-30) cc_final: 0.8279 (m-30) REVERT: E 587 TRP cc_start: 0.9051 (OUTLIER) cc_final: 0.8689 (t-100) outliers start: 27 outliers final: 13 residues processed: 260 average time/residue: 0.8630 time to fit residues: 242.8087 Evaluate side-chains 255 residues out of total 1608 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 237 time to evaluate : 0.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 SER Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain B residue 36 SER Chi-restraints excluded: chain B residue 48 GLU Chi-restraints excluded: chain B residue 112 GLU Chi-restraints excluded: chain B residue 226 ARG Chi-restraints excluded: chain C residue 99 LYS Chi-restraints excluded: chain D residue 214 CYS Chi-restraints excluded: chain F residue 113 THR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 213 ASN Chi-restraints excluded: chain F residue 299 THR Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 69 ASP Chi-restraints excluded: chain E residue 101 LYS Chi-restraints excluded: chain E residue 441 CYS Chi-restraints excluded: chain E residue 587 TRP Chi-restraints excluded: chain E residue 775 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 201 random chunks: chunk 187 optimal weight: 0.9980 chunk 45 optimal weight: 0.8980 chunk 13 optimal weight: 0.9980 chunk 101 optimal weight: 0.0570 chunk 24 optimal weight: 1.9990 chunk 26 optimal weight: 2.9990 chunk 150 optimal weight: 6.9990 chunk 113 optimal weight: 0.7980 chunk 7 optimal weight: 0.9990 chunk 21 optimal weight: 0.8980 chunk 109 optimal weight: 0.9980 overall best weight: 0.7298 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 115 GLN B 56 ASN D 107 GLN D 162 GLN F 147 GLN F 221 GLN F 263 GLN E 96 GLN E 455 ASN E 461 GLN ** E 724 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2768 r_free = 0.2768 target = 0.059401 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 84)----------------| | r_work = 0.2428 r_free = 0.2428 target = 0.045727 restraints weight = 37326.534| |-----------------------------------------------------------------------------| r_work (start): 0.2425 rms_B_bonded: 1.76 r_work: 0.2316 rms_B_bonded: 2.34 restraints_weight: 0.5000 r_work: 0.2204 rms_B_bonded: 3.65 restraints_weight: 0.2500 r_work (final): 0.2204 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8920 moved from start: 0.2323 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 16999 Z= 0.205 Angle : 0.673 13.539 23341 Z= 0.347 Chirality : 0.044 0.157 2737 Planarity : 0.006 0.092 2783 Dihedral : 15.395 177.134 3152 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 7.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 1.99 % Allowed : 18.61 % Favored : 79.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.63 (0.19), residues: 1962 helix: 1.37 (0.17), residues: 898 sheet: 0.25 (0.29), residues: 302 loop : -0.59 (0.21), residues: 762 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG E 166 TYR 0.022 0.002 TYR F 132 PHE 0.017 0.002 PHE E 521 TRP 0.017 0.002 TRP E 659 HIS 0.006 0.001 HIS E 393 Details of bonding type rmsd/Z covalent geometry : bond 0.00475 / 0.21 (16993) covalent geometry : angle 0.67333 / 0.35 (23341) hydrogen bonds : bond 0.04672 / 3.28 ( 781) hydrogen bonds : angle 4.96153 / 3.56 ( 2232) metal coordination : bond 0.00490 / 0.32 ( 5) Misc. bond : bond 0.00053 / 0.03 ( 1) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6748.96 seconds wall clock time: 115 minutes 53.14 seconds (6953.14 seconds total)