Starting phenix.real_space_refine on Mon Dec 30 02:11:57 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8dnh_27572/12_2024/8dnh_27572.cif Found real_map, /net/cci-nas-00/data/ceres_data/8dnh_27572/12_2024/8dnh_27572.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.99 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8dnh_27572/12_2024/8dnh_27572.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8dnh_27572/12_2024/8dnh_27572.map" model { file = "/net/cci-nas-00/data/ceres_data/8dnh_27572/12_2024/8dnh_27572.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8dnh_27572/12_2024/8dnh_27572.cif" } resolution = 2.99 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.009 sd= 0.043 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 8 5.49 5 Mg 4 5.21 5 S 88 5.16 5 C 7432 2.51 5 N 1980 2.21 5 O 2284 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 22 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 11796 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 2921 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2921 Unusual residues: {'ACE': 1} Classifications: {'peptide': 374, 'undetermined': 1} Modifications used: {'COO': 1} Link IDs: {'ACE_C-N': 1, 'PTRANS': 19, 'TRANS': 354} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 2921 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2921 Unusual residues: {'ACE': 1} Classifications: {'peptide': 374, 'undetermined': 1} Modifications used: {'COO': 1} Link IDs: {'ACE_C-N': 1, 'PTRANS': 19, 'TRANS': 354} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "C" Number of atoms: 2921 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2921 Unusual residues: {'ACE': 1} Classifications: {'peptide': 374, 'undetermined': 1} Modifications used: {'COO': 1} Link IDs: {'ACE_C-N': 1, 'PTRANS': 19, 'TRANS': 354} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "D" Number of atoms: 2921 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2921 Unusual residues: {'ACE': 1} Classifications: {'peptide': 374, 'undetermined': 1} Modifications used: {'COO': 1} Link IDs: {'ACE_C-N': 1, 'PTRANS': 19, 'TRANS': 354} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 7.72, per 1000 atoms: 0.65 Number of scatterers: 11796 At special positions: 0 Unit cell: (81.081, 104.247, 171.963, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 88 16.00 P 8 15.00 Mg 4 11.99 O 2284 8.00 N 1980 7.00 C 7432 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.72 Conformation dependent library (CDL) restraints added in 1.5 seconds 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2768 Finding SS restraints... Secondary structure from input PDB file: 88 helices and 24 sheets defined 50.4% alpha, 16.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.86 Creating SS restraints... Processing helix chain 'A' and resid 54 through 60 Processing helix chain 'A' and resid 77 through 91 removed outlier: 3.605A pdb=" N MET A 81 " --> pdb=" O ASN A 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 125 removed outlier: 4.281A pdb=" N ARG A 115 " --> pdb=" O PRO A 111 " (cutoff:3.500A) Processing helix chain 'A' and resid 136 through 145 Processing helix chain 'A' and resid 171 through 174 removed outlier: 3.542A pdb=" N ILE A 174 " --> pdb=" O PRO A 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 171 through 174' Processing helix chain 'A' and resid 180 through 192 Processing helix chain 'A' and resid 193 through 196 Processing helix chain 'A' and resid 201 through 216 Processing helix chain 'A' and resid 221 through 232 Processing helix chain 'A' and resid 251 through 256 removed outlier: 3.700A pdb=" N CYS A 256 " --> pdb=" O GLU A 252 " (cutoff:3.500A) Processing helix chain 'A' and resid 257 through 261 Processing helix chain 'A' and resid 262 through 266 Processing helix chain 'A' and resid 272 through 283 Processing helix chain 'A' and resid 284 through 287 removed outlier: 6.287A pdb=" N ASP A 287 " --> pdb=" O CYS A 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 284 through 287' Processing helix chain 'A' and resid 288 through 294 removed outlier: 3.698A pdb=" N ALA A 294 " --> pdb=" O LYS A 290 " (cutoff:3.500A) Processing helix chain 'A' and resid 300 through 305 removed outlier: 4.260A pdb=" N TYR A 305 " --> pdb=" O THR A 302 " (cutoff:3.500A) Processing helix chain 'A' and resid 307 through 320 Processing helix chain 'A' and resid 333 through 335 No H-bonds generated for 'chain 'A' and resid 333 through 335' Processing helix chain 'A' and resid 336 through 347 Processing helix chain 'A' and resid 348 through 352 removed outlier: 3.616A pdb=" N GLN A 352 " --> pdb=" O SER A 349 " (cutoff:3.500A) Processing helix chain 'A' and resid 358 through 365 Processing helix chain 'A' and resid 367 through 372 removed outlier: 4.038A pdb=" N ARG A 371 " --> pdb=" O SER A 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 54 through 60 Processing helix chain 'B' and resid 77 through 91 removed outlier: 3.605A pdb=" N MET B 81 " --> pdb=" O ASN B 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 111 through 125 removed outlier: 4.281A pdb=" N ARG B 115 " --> pdb=" O PRO B 111 " (cutoff:3.500A) Processing helix chain 'B' and resid 136 through 145 Processing helix chain 'B' and resid 171 through 174 removed outlier: 3.543A pdb=" N ILE B 174 " --> pdb=" O PRO B 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 171 through 174' Processing helix chain 'B' and resid 180 through 192 Processing helix chain 'B' and resid 193 through 196 Processing helix chain 'B' and resid 201 through 216 Processing helix chain 'B' and resid 221 through 232 Processing helix chain 'B' and resid 251 through 256 removed outlier: 3.700A pdb=" N CYS B 256 " --> pdb=" O GLU B 252 " (cutoff:3.500A) Processing helix chain 'B' and resid 257 through 261 Processing helix chain 'B' and resid 262 through 266 Processing helix chain 'B' and resid 272 through 283 Processing helix chain 'B' and resid 284 through 287 removed outlier: 6.287A pdb=" N ASP B 287 " --> pdb=" O CYS B 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 284 through 287' Processing helix chain 'B' and resid 288 through 294 removed outlier: 3.697A pdb=" N ALA B 294 " --> pdb=" O LYS B 290 " (cutoff:3.500A) Processing helix chain 'B' and resid 300 through 305 removed outlier: 4.260A pdb=" N TYR B 305 " --> pdb=" O THR B 302 " (cutoff:3.500A) Processing helix chain 'B' and resid 307 through 320 Processing helix chain 'B' and resid 333 through 335 No H-bonds generated for 'chain 'B' and resid 333 through 335' Processing helix chain 'B' and resid 336 through 347 Processing helix chain 'B' and resid 348 through 352 removed outlier: 3.617A pdb=" N GLN B 352 " --> pdb=" O SER B 349 " (cutoff:3.500A) Processing helix chain 'B' and resid 359 through 364 Processing helix chain 'B' and resid 367 through 372 removed outlier: 4.059A pdb=" N ARG B 371 " --> pdb=" O SER B 367 " (cutoff:3.500A) Processing helix chain 'C' and resid 54 through 60 Processing helix chain 'C' and resid 77 through 91 removed outlier: 3.605A pdb=" N MET C 81 " --> pdb=" O ASN C 77 " (cutoff:3.500A) Processing helix chain 'C' and resid 111 through 125 removed outlier: 4.281A pdb=" N ARG C 115 " --> pdb=" O PRO C 111 " (cutoff:3.500A) Processing helix chain 'C' and resid 136 through 145 Processing helix chain 'C' and resid 171 through 174 removed outlier: 3.543A pdb=" N ILE C 174 " --> pdb=" O PRO C 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 171 through 174' Processing helix chain 'C' and resid 180 through 192 Processing helix chain 'C' and resid 193 through 196 Processing helix chain 'C' and resid 201 through 216 Processing helix chain 'C' and resid 221 through 232 Processing helix chain 'C' and resid 251 through 256 removed outlier: 3.700A pdb=" N CYS C 256 " --> pdb=" O GLU C 252 " (cutoff:3.500A) Processing helix chain 'C' and resid 257 through 261 Processing helix chain 'C' and resid 262 through 266 Processing helix chain 'C' and resid 272 through 283 Processing helix chain 'C' and resid 284 through 287 removed outlier: 6.287A pdb=" N ASP C 287 " --> pdb=" O CYS C 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 284 through 287' Processing helix chain 'C' and resid 288 through 294 removed outlier: 3.697A pdb=" N ALA C 294 " --> pdb=" O LYS C 290 " (cutoff:3.500A) Processing helix chain 'C' and resid 300 through 305 removed outlier: 4.261A pdb=" N TYR C 305 " --> pdb=" O THR C 302 " (cutoff:3.500A) Processing helix chain 'C' and resid 307 through 320 Processing helix chain 'C' and resid 333 through 335 No H-bonds generated for 'chain 'C' and resid 333 through 335' Processing helix chain 'C' and resid 336 through 347 Processing helix chain 'C' and resid 348 through 352 removed outlier: 3.616A pdb=" N GLN C 352 " --> pdb=" O SER C 349 " (cutoff:3.500A) Processing helix chain 'C' and resid 358 through 365 Processing helix chain 'C' and resid 367 through 372 removed outlier: 4.039A pdb=" N ARG C 371 " --> pdb=" O SER C 367 " (cutoff:3.500A) Processing helix chain 'D' and resid 54 through 60 Processing helix chain 'D' and resid 77 through 91 removed outlier: 3.604A pdb=" N MET D 81 " --> pdb=" O ASN D 77 " (cutoff:3.500A) Processing helix chain 'D' and resid 111 through 125 removed outlier: 4.281A pdb=" N ARG D 115 " --> pdb=" O PRO D 111 " (cutoff:3.500A) Processing helix chain 'D' and resid 136 through 145 Processing helix chain 'D' and resid 171 through 174 removed outlier: 3.544A pdb=" N ILE D 174 " --> pdb=" O PRO D 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 171 through 174' Processing helix chain 'D' and resid 180 through 192 Processing helix chain 'D' and resid 193 through 196 Processing helix chain 'D' and resid 201 through 216 Processing helix chain 'D' and resid 221 through 232 Processing helix chain 'D' and resid 251 through 256 removed outlier: 3.701A pdb=" N CYS D 256 " --> pdb=" O GLU D 252 " (cutoff:3.500A) Processing helix chain 'D' and resid 257 through 261 Processing helix chain 'D' and resid 262 through 266 Processing helix chain 'D' and resid 272 through 283 Processing helix chain 'D' and resid 284 through 287 removed outlier: 6.287A pdb=" N ASP D 287 " --> pdb=" O CYS D 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 284 through 287' Processing helix chain 'D' and resid 288 through 294 removed outlier: 3.698A pdb=" N ALA D 294 " --> pdb=" O LYS D 290 " (cutoff:3.500A) Processing helix chain 'D' and resid 300 through 305 removed outlier: 4.262A pdb=" N TYR D 305 " --> pdb=" O THR D 302 " (cutoff:3.500A) Processing helix chain 'D' and resid 307 through 320 Processing helix chain 'D' and resid 333 through 335 No H-bonds generated for 'chain 'D' and resid 333 through 335' Processing helix chain 'D' and resid 336 through 347 Processing helix chain 'D' and resid 348 through 352 removed outlier: 3.616A pdb=" N GLN D 352 " --> pdb=" O SER D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 358 through 365 Processing helix chain 'D' and resid 367 through 372 removed outlier: 4.039A pdb=" N ARG D 371 " --> pdb=" O SER D 367 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 31 removed outlier: 3.687A pdb=" N PHE A 30 " --> pdb=" O CYS A 16 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N LEU A 103 " --> pdb=" O LEU A 7 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N VAL A 9 " --> pdb=" O LEU A 103 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N THR A 105 " --> pdb=" O VAL A 9 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N ASN A 11 " --> pdb=" O THR A 105 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR A 132 " --> pdb=" O VAL A 102 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N MET A 131 " --> pdb=" O ILE A 356 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 52 through 53 removed outlier: 3.517A pdb=" N ARG A 36 " --> pdb=" O THR A 65 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 70 through 71 Processing sheet with id=AA4, first strand: chain 'A' and resid 175 through 177 removed outlier: 3.554A pdb=" N LEU A 175 " --> pdb=" O THR A 161 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL A 162 " --> pdb=" O VAL A 151 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL A 151 " --> pdb=" O VAL A 162 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE A 164 " --> pdb=" O GLY A 149 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLY A 149 " --> pdb=" O ILE A 164 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N THR A 296 " --> pdb=" O ILE A 329 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 175 through 177 removed outlier: 3.554A pdb=" N LEU A 175 " --> pdb=" O THR A 161 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N GLN C 40 " --> pdb=" O ALA A 169 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 237 through 240 removed outlier: 3.668A pdb=" N LYS A 237 " --> pdb=" O ILE A 249 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 28 through 31 removed outlier: 3.688A pdb=" N PHE B 30 " --> pdb=" O CYS B 16 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LEU B 103 " --> pdb=" O LEU B 7 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL B 9 " --> pdb=" O LEU B 103 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N THR B 105 " --> pdb=" O VAL B 9 " (cutoff:3.500A) removed outlier: 5.832A pdb=" N ASN B 11 " --> pdb=" O THR B 105 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N TYR B 132 " --> pdb=" O VAL B 102 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N MET B 131 " --> pdb=" O ILE B 356 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 52 through 53 removed outlier: 3.516A pdb=" N ARG B 36 " --> pdb=" O THR B 65 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 70 through 71 Processing sheet with id=AB1, first strand: chain 'B' and resid 168 through 169 removed outlier: 3.554A pdb=" N LEU B 175 " --> pdb=" O THR B 161 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 168 through 169 removed outlier: 3.604A pdb=" N VAL B 162 " --> pdb=" O VAL B 151 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL B 151 " --> pdb=" O VAL B 162 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE B 164 " --> pdb=" O GLY B 149 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLY B 149 " --> pdb=" O ILE B 164 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N THR B 296 " --> pdb=" O ILE B 329 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 237 through 240 removed outlier: 3.668A pdb=" N LYS B 237 " --> pdb=" O ILE B 249 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 28 through 31 removed outlier: 3.687A pdb=" N PHE C 30 " --> pdb=" O CYS C 16 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LEU C 103 " --> pdb=" O LEU C 7 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N VAL C 9 " --> pdb=" O LEU C 103 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N THR C 105 " --> pdb=" O VAL C 9 " (cutoff:3.500A) removed outlier: 5.832A pdb=" N ASN C 11 " --> pdb=" O THR C 105 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N TYR C 132 " --> pdb=" O VAL C 102 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N MET C 131 " --> pdb=" O ILE C 356 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 52 through 53 removed outlier: 3.517A pdb=" N ARG C 36 " --> pdb=" O THR C 65 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 70 through 71 Processing sheet with id=AB7, first strand: chain 'C' and resid 168 through 169 removed outlier: 3.554A pdb=" N LEU C 175 " --> pdb=" O THR C 161 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 168 through 169 removed outlier: 3.604A pdb=" N VAL C 162 " --> pdb=" O VAL C 151 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL C 151 " --> pdb=" O VAL C 162 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE C 164 " --> pdb=" O GLY C 149 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLY C 149 " --> pdb=" O ILE C 164 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N THR C 296 " --> pdb=" O ILE C 329 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 237 through 240 removed outlier: 3.668A pdb=" N LYS C 237 " --> pdb=" O ILE C 249 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 28 through 31 removed outlier: 3.687A pdb=" N PHE D 30 " --> pdb=" O CYS D 16 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LEU D 103 " --> pdb=" O LEU D 7 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL D 9 " --> pdb=" O LEU D 103 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N THR D 105 " --> pdb=" O VAL D 9 " (cutoff:3.500A) removed outlier: 5.832A pdb=" N ASN D 11 " --> pdb=" O THR D 105 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR D 132 " --> pdb=" O VAL D 102 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N MET D 131 " --> pdb=" O ILE D 356 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'D' and resid 52 through 53 removed outlier: 3.518A pdb=" N ARG D 36 " --> pdb=" O THR D 65 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 70 through 71 Processing sheet with id=AC4, first strand: chain 'D' and resid 168 through 169 removed outlier: 3.554A pdb=" N LEU D 175 " --> pdb=" O THR D 161 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 168 through 169 removed outlier: 3.605A pdb=" N VAL D 162 " --> pdb=" O VAL D 151 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL D 151 " --> pdb=" O VAL D 162 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE D 164 " --> pdb=" O GLY D 149 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLY D 149 " --> pdb=" O ILE D 164 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N THR D 296 " --> pdb=" O ILE D 329 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 237 through 240 removed outlier: 3.668A pdb=" N LYS D 237 " --> pdb=" O ILE D 249 " (cutoff:3.500A) 540 hydrogen bonds defined for protein. 1416 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 3.74 Time building geometry restraints manager: 3.18 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 1976 1.31 - 1.44: 3136 1.44 - 1.56: 6776 1.56 - 1.69: 12 1.69 - 1.81: 152 Bond restraints: 12052 Sorted by residual: bond pdb=" C HIC D 72 " pdb=" O HIC D 72 " ideal model delta sigma weight residual 1.231 1.358 -0.127 2.00e-02 2.50e+03 4.01e+01 bond pdb=" C HIC B 72 " pdb=" O HIC B 72 " ideal model delta sigma weight residual 1.231 1.358 -0.127 2.00e-02 2.50e+03 4.00e+01 bond pdb=" C HIC C 72 " pdb=" O HIC C 72 " ideal model delta sigma weight residual 1.231 1.357 -0.126 2.00e-02 2.50e+03 3.97e+01 bond pdb=" C HIC A 72 " pdb=" O HIC A 72 " ideal model delta sigma weight residual 1.231 1.357 -0.126 2.00e-02 2.50e+03 3.95e+01 bond pdb=" CA SER C 367 " pdb=" CB SER C 367 " ideal model delta sigma weight residual 1.537 1.484 0.053 1.38e-02 5.25e+03 1.46e+01 ... (remaining 12047 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.73: 15496 1.73 - 3.47: 690 3.47 - 5.20: 120 5.20 - 6.93: 30 6.93 - 8.67: 16 Bond angle restraints: 16352 Sorted by residual: angle pdb=" N PRO B 242 " pdb=" CA PRO B 242 " pdb=" C PRO B 242 " ideal model delta sigma weight residual 113.84 122.51 -8.67 1.30e+00 5.92e-01 4.44e+01 angle pdb=" C PRO A 366 " pdb=" CA PRO A 366 " pdb=" CB PRO A 366 " ideal model delta sigma weight residual 112.89 105.66 7.23 1.31e+00 5.83e-01 3.05e+01 angle pdb=" C PRO C 366 " pdb=" CA PRO C 366 " pdb=" CB PRO C 366 " ideal model delta sigma weight residual 112.89 105.67 7.22 1.31e+00 5.83e-01 3.04e+01 angle pdb=" C PRO D 366 " pdb=" CA PRO D 366 " pdb=" CB PRO D 366 " ideal model delta sigma weight residual 112.89 105.69 7.20 1.31e+00 5.83e-01 3.02e+01 angle pdb=" N ASP B 362 " pdb=" CA ASP B 362 " pdb=" C ASP B 362 " ideal model delta sigma weight residual 114.12 107.29 6.83 1.39e+00 5.18e-01 2.41e+01 ... (remaining 16347 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 31.88: 6949 31.88 - 63.76: 274 63.76 - 95.65: 17 95.65 - 127.53: 0 127.53 - 159.41: 12 Dihedral angle restraints: 7252 sinusoidal: 2932 harmonic: 4320 Sorted by residual: dihedral pdb=" CH3 ACE C 0 " pdb=" C ACE C 0 " pdb=" N ASP C 1 " pdb=" CA ASP C 1 " ideal model delta sinusoidal sigma weight residual -180.00 -133.06 -46.94 1 5.00e+00 4.00e-02 1.22e+02 dihedral pdb=" CH3 ACE B 0 " pdb=" C ACE B 0 " pdb=" N ASP B 1 " pdb=" CA ASP B 1 " ideal model delta sinusoidal sigma weight residual -180.00 -133.07 -46.93 1 5.00e+00 4.00e-02 1.22e+02 dihedral pdb=" CH3 ACE D 0 " pdb=" C ACE D 0 " pdb=" N ASP D 1 " pdb=" CA ASP D 1 " ideal model delta sinusoidal sigma weight residual -180.00 -133.07 -46.93 1 5.00e+00 4.00e-02 1.22e+02 ... (remaining 7249 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.085: 1576 0.085 - 0.170: 216 0.170 - 0.255: 19 0.255 - 0.340: 0 0.340 - 0.425: 1 Chirality restraints: 1812 Sorted by residual: chirality pdb=" CA PRO B 242 " pdb=" N PRO B 242 " pdb=" C PRO B 242 " pdb=" CB PRO B 242 " both_signs ideal model delta sigma weight residual False 2.72 2.29 0.42 2.00e-01 2.50e+01 4.51e+00 chirality pdb=" CA GLU B 240 " pdb=" N GLU B 240 " pdb=" C GLU B 240 " pdb=" CB GLU B 240 " both_signs ideal model delta sigma weight residual False 2.51 2.76 -0.25 2.00e-01 2.50e+01 1.56e+00 chirality pdb=" CA ILE C 368 " pdb=" N ILE C 368 " pdb=" C ILE C 368 " pdb=" CB ILE C 368 " both_signs ideal model delta sigma weight residual False 2.43 2.67 -0.23 2.00e-01 2.50e+01 1.37e+00 ... (remaining 1809 not shown) Planarity restraints: 2096 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ACE B 0 " -0.075 2.00e-02 2.50e+03 2.28e-01 6.51e+02 pdb=" O ACE B 0 " -0.002 2.00e-02 2.50e+03 pdb=" CH3 ACE B 0 " 0.187 2.00e-02 2.50e+03 pdb=" N ASP B 1 " -0.382 2.00e-02 2.50e+03 pdb=" CA ASP B 1 " 0.272 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ACE D 0 " -0.074 2.00e-02 2.50e+03 2.28e-01 6.51e+02 pdb=" O ACE D 0 " -0.003 2.00e-02 2.50e+03 pdb=" CH3 ACE D 0 " 0.187 2.00e-02 2.50e+03 pdb=" N ASP D 1 " -0.382 2.00e-02 2.50e+03 pdb=" CA ASP D 1 " 0.272 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ACE C 0 " -0.074 2.00e-02 2.50e+03 2.28e-01 6.51e+02 pdb=" O ACE C 0 " -0.002 2.00e-02 2.50e+03 pdb=" CH3 ACE C 0 " 0.187 2.00e-02 2.50e+03 pdb=" N ASP C 1 " -0.382 2.00e-02 2.50e+03 pdb=" CA ASP C 1 " 0.272 2.00e-02 2.50e+03 ... (remaining 2093 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 303 2.70 - 3.25: 10689 3.25 - 3.80: 16644 3.80 - 4.35: 21342 4.35 - 4.90: 37451 Nonbonded interactions: 86429 Sorted by model distance: nonbonded pdb=" O ASP D 243 " pdb=" OD1 ASP D 243 " model vdw 2.150 3.040 nonbonded pdb=" O SER B 32 " pdb=" OG SER B 32 " model vdw 2.333 3.040 nonbonded pdb=" O SER D 32 " pdb=" OG SER D 32 " model vdw 2.333 3.040 nonbonded pdb=" O SER C 32 " pdb=" OG SER C 32 " model vdw 2.334 3.040 nonbonded pdb=" O SER A 32 " pdb=" OG SER A 32 " model vdw 2.334 3.040 ... (remaining 86424 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: 0.790 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: 0.440 Check model and map are aligned: 0.080 Set scattering table: 0.120 Process input model: 29.250 Find NCS groups from input model: 0.420 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:12.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 43.770 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7046 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 : 0.006 0.127 12052 Z= 0.387 Angle : 0.875 8.665 16352 Z= 0.534 Chirality : 0.058 0.425 1812 Planarity : 0.011 0.228 2096 Dihedral : 17.003 159.410 4484 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.79 % Favored : 96.21 % Rotamer: Outliers : 0.16 % Allowed : 11.39 % Favored : 88.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.38 (0.22), residues: 1476 helix: 0.70 (0.22), residues: 584 sheet: 0.56 (0.36), residues: 220 loop : -0.13 (0.24), residues: 672 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRP A 78 HIS 0.004 0.001 HIS A 172 PHE 0.013 0.001 PHE A 89 TYR 0.012 0.001 TYR B 336 ARG 0.004 0.001 ARG A 38 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 266 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 264 time to evaluate : 1.266 Fit side-chains REVERT: A 43 MET cc_start: 0.4364 (mmp) cc_final: 0.3568 (mtm) REVERT: A 67 LYS cc_start: 0.7200 (mttm) cc_final: 0.6879 (ptpt) REVERT: A 190 LYS cc_start: 0.6942 (ttmt) cc_final: 0.6206 (mttt) REVERT: A 240 GLU cc_start: 0.6330 (mt-10) cc_final: 0.5319 (pm20) REVERT: A 270 SER cc_start: 0.7023 (t) cc_final: 0.6822 (t) REVERT: A 287 ASP cc_start: 0.6812 (t70) cc_final: 0.6322 (t70) REVERT: A 295 ASN cc_start: 0.7701 (m-40) cc_final: 0.7381 (m-40) REVERT: A 312 MET cc_start: 0.8364 (tpp) cc_final: 0.8134 (tpt) REVERT: A 327 LYS cc_start: 0.6915 (mttp) cc_final: 0.6439 (pttt) REVERT: A 344 ILE cc_start: 0.6118 (mt) cc_final: 0.5896 (mp) REVERT: A 369 VAL cc_start: 0.7060 (t) cc_final: 0.6779 (p) REVERT: B 46 MET cc_start: 0.2908 (mmm) cc_final: 0.2389 (tmm) REVERT: B 49 LYS cc_start: 0.7633 (mtpp) cc_final: 0.6842 (mptt) REVERT: B 94 ARG cc_start: 0.7309 (mtt180) cc_final: 0.6796 (mtm110) REVERT: B 116 GLU cc_start: 0.6865 (mt-10) cc_final: 0.6418 (mt-10) REVERT: B 124 GLU cc_start: 0.6816 (mt-10) cc_final: 0.6420 (OUTLIER) REVERT: B 205 ARG cc_start: 0.6808 (ttm170) cc_final: 0.6606 (ttp80) REVERT: B 222 PHE cc_start: 0.7782 (t80) cc_final: 0.7462 (t80) REVERT: B 223 GLU cc_start: 0.6907 (mm-30) cc_final: 0.6347 (mm-30) REVERT: B 271 CYS cc_start: 0.8531 (m) cc_final: 0.7548 (m) REVERT: B 273 ILE cc_start: 0.7402 (mm) cc_final: 0.7123 (tt) REVERT: B 282 MET cc_start: 0.8177 (mmt) cc_final: 0.7935 (mmm) REVERT: B 304 MET cc_start: 0.8336 (tpt) cc_final: 0.7958 (tpt) REVERT: B 327 LYS cc_start: 0.7823 (mttp) cc_final: 0.7365 (mttt) REVERT: B 357 SER cc_start: 0.7630 (m) cc_final: 0.7155 (p) REVERT: C 49 LYS cc_start: 0.7606 (mtpp) cc_final: 0.7307 (mttm) REVERT: C 81 MET cc_start: 0.7446 (tpp) cc_final: 0.7211 (mmm) REVERT: C 210 ASP cc_start: 0.6871 (m-30) cc_final: 0.6446 (t0) REVERT: C 273 ILE cc_start: 0.8037 (mm) cc_final: 0.7557 (pt) REVERT: C 275 GLU cc_start: 0.6836 (tp30) cc_final: 0.6399 (tt0) REVERT: C 285 ASP cc_start: 0.6803 (m-30) cc_final: 0.6599 (m-30) REVERT: C 290 LYS cc_start: 0.7464 (tttm) cc_final: 0.7167 (ttpt) REVERT: C 327 LYS cc_start: 0.6742 (mttp) cc_final: 0.6215 (mppt) REVERT: C 358 LYS cc_start: 0.7353 (tmtt) cc_final: 0.6818 (tppt) REVERT: C 362 ASP cc_start: 0.6510 (t0) cc_final: 0.5635 (m-30) REVERT: D 46 MET cc_start: 0.3668 (mmm) cc_final: 0.3443 (ttm) REVERT: D 49 LYS cc_start: 0.6576 (mtpp) cc_final: 0.5763 (tppt) REVERT: D 50 ASP cc_start: 0.5947 (m-30) cc_final: 0.5337 (p0) REVERT: D 59 SER cc_start: 0.7534 (t) cc_final: 0.7316 (m) REVERT: D 90 TYR cc_start: 0.8162 (m-80) cc_final: 0.7935 (m-80) REVERT: D 124 GLU cc_start: 0.7242 (mt-10) cc_final: 0.6458 (pt0) REVERT: D 132 TYR cc_start: 0.8351 (t80) cc_final: 0.7911 (t80) REVERT: D 166 GLU cc_start: 0.6487 (mt-10) cc_final: 0.6274 (mt-10) REVERT: D 191 ILE cc_start: 0.7295 (tt) cc_final: 0.6969 (pt) REVERT: D 206 GLU cc_start: 0.7711 (mm-30) cc_final: 0.7468 (mm-30) REVERT: D 210 ASP cc_start: 0.7139 (m-30) cc_final: 0.6645 (m-30) REVERT: D 237 LYS cc_start: 0.7988 (mmtt) cc_final: 0.7528 (mttt) REVERT: D 315 GLU cc_start: 0.6454 (mm-30) cc_final: 0.6165 (mt-10) REVERT: D 352 GLN cc_start: 0.7141 (mm110) cc_final: 0.6779 (mm110) outliers start: 2 outliers final: 2 residues processed: 266 average time/residue: 1.3406 time to fit residues: 385.0783 Evaluate side-chains 161 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 160 time to evaluate : 1.362 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 241 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 124 optimal weight: 0.3980 chunk 112 optimal weight: 7.9990 chunk 62 optimal weight: 1.9990 chunk 38 optimal weight: 6.9990 chunk 75 optimal weight: 0.9990 chunk 59 optimal weight: 0.9990 chunk 116 optimal weight: 3.9990 chunk 44 optimal weight: 0.7980 chunk 70 optimal weight: 2.9990 chunk 86 optimal weight: 4.9990 chunk 134 optimal weight: 10.0000 overall best weight: 1.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 ASN C 100 HIS D 11 ASN D 100 HIS D 279 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7078 moved from start: 0.2268 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 12052 Z= 0.186 Angle : 0.620 6.392 16352 Z= 0.315 Chirality : 0.045 0.140 1812 Planarity : 0.004 0.055 2096 Dihedral : 13.502 179.591 1686 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 4.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.37 % Favored : 97.63 % Rotamer: Outliers : 2.61 % Allowed : 16.61 % Favored : 80.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.22), residues: 1476 helix: 0.62 (0.22), residues: 616 sheet: 0.75 (0.33), residues: 260 loop : -0.19 (0.24), residues: 600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 85 HIS 0.005 0.001 HIS D 100 PHE 0.012 0.001 PHE A 222 TYR 0.012 0.001 TYR C 142 ARG 0.005 0.000 ARG D 209 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 180 time to evaluate : 1.226 Fit side-chains REVERT: A 43 MET cc_start: 0.4153 (mmp) cc_final: 0.3084 (mtm) REVERT: A 83 LYS cc_start: 0.7177 (OUTLIER) cc_final: 0.6941 (mppt) REVERT: A 183 ASP cc_start: 0.6879 (m-30) cc_final: 0.6629 (m-30) REVERT: A 190 LYS cc_start: 0.7209 (ttmt) cc_final: 0.6452 (mttt) REVERT: A 270 SER cc_start: 0.7024 (t) cc_final: 0.6799 (t) REVERT: A 271 CYS cc_start: 0.6912 (OUTLIER) cc_final: 0.6287 (p) REVERT: A 275 GLU cc_start: 0.6772 (mm-30) cc_final: 0.6239 (mm-30) REVERT: A 291 ASP cc_start: 0.7341 (m-30) cc_final: 0.7031 (m-30) REVERT: A 327 LYS cc_start: 0.6951 (mttp) cc_final: 0.6558 (pttt) REVERT: A 369 VAL cc_start: 0.7121 (t) cc_final: 0.6851 (p) REVERT: B 40 GLN cc_start: 0.6166 (pm20) cc_final: 0.5220 (mt0) REVERT: B 46 MET cc_start: 0.2756 (mmm) cc_final: 0.2202 (tmm) REVERT: B 49 LYS cc_start: 0.7648 (mtpp) cc_final: 0.6768 (mppt) REVERT: B 67 LYS cc_start: 0.7412 (mttm) cc_final: 0.6873 (mtmm) REVERT: B 90 TYR cc_start: 0.7601 (m-80) cc_final: 0.7122 (m-80) REVERT: B 94 ARG cc_start: 0.7393 (mtt180) cc_final: 0.6826 (mtm110) REVERT: B 116 GLU cc_start: 0.6459 (mt-10) cc_final: 0.6063 (mt-10) REVERT: B 124 GLU cc_start: 0.6509 (mt-10) cc_final: 0.6063 (pt0) REVERT: B 271 CYS cc_start: 0.8506 (OUTLIER) cc_final: 0.7480 (m) REVERT: B 304 MET cc_start: 0.8218 (tpt) cc_final: 0.7788 (tpt) REVERT: B 327 LYS cc_start: 0.7862 (mttp) cc_final: 0.7427 (mttt) REVERT: B 357 SER cc_start: 0.7824 (m) cc_final: 0.7311 (p) REVERT: C 46 MET cc_start: 0.4518 (OUTLIER) cc_final: 0.4222 (tpp) REVERT: C 49 LYS cc_start: 0.7499 (mtpp) cc_final: 0.7181 (mttm) REVERT: C 50 ASP cc_start: 0.6824 (m-30) cc_final: 0.6365 (p0) REVERT: C 81 MET cc_start: 0.7113 (tpp) cc_final: 0.6870 (mmp) REVERT: C 94 ARG cc_start: 0.7395 (mmm160) cc_final: 0.7047 (mtm-85) REVERT: C 190 LYS cc_start: 0.7822 (ttmt) cc_final: 0.7519 (ttmm) REVERT: C 237 LYS cc_start: 0.6210 (OUTLIER) cc_final: 0.5916 (mttt) REVERT: C 275 GLU cc_start: 0.6874 (tp30) cc_final: 0.6524 (tt0) REVERT: C 282 MET cc_start: 0.7808 (OUTLIER) cc_final: 0.7458 (mmm) REVERT: C 290 LYS cc_start: 0.7782 (tttm) cc_final: 0.7381 (ttpt) REVERT: C 327 LYS cc_start: 0.7004 (mttp) cc_final: 0.6409 (mppt) REVERT: C 358 LYS cc_start: 0.6806 (tmtt) cc_final: 0.6210 (tttt) REVERT: C 362 ASP cc_start: 0.6148 (t0) cc_final: 0.5191 (m-30) REVERT: D 49 LYS cc_start: 0.6680 (mtpp) cc_final: 0.5990 (mmtm) REVERT: D 50 ASP cc_start: 0.6247 (m-30) cc_final: 0.5787 (p0) REVERT: D 59 SER cc_start: 0.7022 (t) cc_final: 0.6808 (m) REVERT: D 82 GLU cc_start: 0.6604 (pp20) cc_final: 0.6244 (pp20) REVERT: D 92 GLU cc_start: 0.6101 (tp30) cc_final: 0.5412 (mt-10) REVERT: D 98 GLU cc_start: 0.6976 (OUTLIER) cc_final: 0.6402 (mp0) REVERT: D 124 GLU cc_start: 0.7574 (mt-10) cc_final: 0.6637 (pt0) REVERT: D 132 TYR cc_start: 0.8368 (t80) cc_final: 0.7892 (t80) REVERT: D 152 MET cc_start: 0.7422 (OUTLIER) cc_final: 0.6589 (tpt) REVERT: D 271 CYS cc_start: 0.8070 (OUTLIER) cc_final: 0.7295 (p) REVERT: D 315 GLU cc_start: 0.6608 (mm-30) cc_final: 0.6202 (mt-10) REVERT: D 352 GLN cc_start: 0.7222 (mm110) cc_final: 0.6877 (mm110) outliers start: 33 outliers final: 9 residues processed: 199 average time/residue: 1.2893 time to fit residues: 277.2815 Evaluate side-chains 162 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 144 time to evaluate : 1.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LYS Chi-restraints excluded: chain A residue 131 MET Chi-restraints excluded: chain A residue 243 ASP Chi-restraints excluded: chain A residue 271 CYS Chi-restraints excluded: chain B residue 13 SER Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain C residue 46 MET Chi-restraints excluded: chain C residue 237 LYS Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain C residue 271 CYS Chi-restraints excluded: chain C residue 282 MET Chi-restraints excluded: chain C residue 369 VAL Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 271 CYS Chi-restraints excluded: chain D residue 344 ILE Chi-restraints excluded: chain D residue 369 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 74 optimal weight: 10.0000 chunk 41 optimal weight: 0.0370 chunk 111 optimal weight: 10.0000 chunk 91 optimal weight: 3.9990 chunk 37 optimal weight: 9.9990 chunk 134 optimal weight: 9.9990 chunk 145 optimal weight: 3.9990 chunk 119 optimal weight: 0.8980 chunk 133 optimal weight: 2.9990 chunk 45 optimal weight: 4.9990 chunk 108 optimal weight: 5.9990 overall best weight: 2.3864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 ASN B 262 GLN C 100 HIS D 11 ASN D 39 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7287 moved from start: 0.3591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 12052 Z= 0.295 Angle : 0.672 6.713 16352 Z= 0.339 Chirality : 0.047 0.144 1812 Planarity : 0.005 0.065 2096 Dihedral : 11.957 166.698 1686 Min Nonbonded Distance : 1.826 Molprobity Statistics. All-atom Clashscore : 4.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.32 % Favored : 96.68 % Rotamer: Outliers : 3.80 % Allowed : 18.28 % Favored : 77.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.21), residues: 1476 helix: 0.40 (0.21), residues: 624 sheet: 0.53 (0.31), residues: 280 loop : -0.34 (0.24), residues: 572 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP A 78 HIS 0.007 0.002 HIS B 100 PHE 0.017 0.002 PHE B 222 TYR 0.026 0.002 TYR C 239 ARG 0.006 0.001 ARG D 209 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 158 time to evaluate : 1.414 Fit side-chains revert: symmetry clash REVERT: A 43 MET cc_start: 0.4076 (mmp) cc_final: 0.2919 (mtm) REVERT: A 183 ASP cc_start: 0.6961 (m-30) cc_final: 0.6698 (m-30) REVERT: A 190 LYS cc_start: 0.7286 (ttmt) cc_final: 0.6418 (mttt) REVERT: A 240 GLU cc_start: 0.6239 (mt-10) cc_final: 0.5879 (tt0) REVERT: A 271 CYS cc_start: 0.7480 (OUTLIER) cc_final: 0.6899 (p) REVERT: A 275 GLU cc_start: 0.6894 (mm-30) cc_final: 0.6367 (mm-30) REVERT: A 327 LYS cc_start: 0.6917 (mttp) cc_final: 0.6429 (pttt) REVERT: A 363 GLU cc_start: 0.5207 (OUTLIER) cc_final: 0.4456 (mp0) REVERT: A 369 VAL cc_start: 0.6828 (t) cc_final: 0.6591 (p) REVERT: B 15 MET cc_start: 0.7995 (mmm) cc_final: 0.7557 (mtt) REVERT: B 46 MET cc_start: 0.2681 (mmm) cc_final: 0.2070 (tmm) REVERT: B 49 LYS cc_start: 0.7551 (mtpp) cc_final: 0.6545 (mppt) REVERT: B 67 LYS cc_start: 0.7526 (mttm) cc_final: 0.6999 (mtmm) REVERT: B 81 MET cc_start: 0.7029 (tpt) cc_final: 0.6738 (tpp) REVERT: B 90 TYR cc_start: 0.7744 (m-80) cc_final: 0.7308 (m-80) REVERT: B 94 ARG cc_start: 0.7468 (mtt180) cc_final: 0.6861 (mtm110) REVERT: B 116 GLU cc_start: 0.6781 (mt-10) cc_final: 0.6368 (mt-10) REVERT: B 124 GLU cc_start: 0.6110 (mt-10) cc_final: 0.5655 (pt0) REVERT: B 166 GLU cc_start: 0.7226 (OUTLIER) cc_final: 0.6963 (tm-30) REVERT: B 271 CYS cc_start: 0.8385 (m) cc_final: 0.7795 (p) REVERT: B 290 LYS cc_start: 0.8057 (tttm) cc_final: 0.7464 (tptt) REVERT: B 327 LYS cc_start: 0.7704 (mttp) cc_final: 0.7227 (mttt) REVERT: B 366 PRO cc_start: 0.7531 (Cg_endo) cc_final: 0.7230 (Cg_exo) REVERT: C 46 MET cc_start: 0.4809 (OUTLIER) cc_final: 0.4381 (mmt) REVERT: C 49 LYS cc_start: 0.7923 (mtpp) cc_final: 0.7600 (mttm) REVERT: C 50 ASP cc_start: 0.6887 (m-30) cc_final: 0.6586 (p0) REVERT: C 51 SER cc_start: 0.8527 (m) cc_final: 0.8325 (p) REVERT: C 81 MET cc_start: 0.7428 (tpp) cc_final: 0.7226 (mmm) REVERT: C 94 ARG cc_start: 0.7340 (mmm160) cc_final: 0.6954 (mtm-85) REVERT: C 124 GLU cc_start: 0.5954 (mt-10) cc_final: 0.5386 (mt-10) REVERT: C 191 ILE cc_start: 0.8468 (tt) cc_final: 0.8171 (tp) REVERT: C 237 LYS cc_start: 0.6377 (OUTLIER) cc_final: 0.5884 (mttt) REVERT: C 275 GLU cc_start: 0.7119 (tp30) cc_final: 0.6728 (tt0) REVERT: C 290 LYS cc_start: 0.7780 (tttm) cc_final: 0.7510 (ttmt) REVERT: C 327 LYS cc_start: 0.7219 (mttp) cc_final: 0.6625 (mtmt) REVERT: C 357 SER cc_start: 0.7839 (m) cc_final: 0.7619 (t) REVERT: C 362 ASP cc_start: 0.6815 (t0) cc_final: 0.5746 (m-30) REVERT: D 49 LYS cc_start: 0.7002 (mtpp) cc_final: 0.6418 (mmtm) REVERT: D 50 ASP cc_start: 0.6730 (m-30) cc_final: 0.6230 (p0) REVERT: D 82 GLU cc_start: 0.6689 (pp20) cc_final: 0.6236 (pp20) REVERT: D 92 GLU cc_start: 0.6478 (tp30) cc_final: 0.5816 (mm-30) REVERT: D 98 GLU cc_start: 0.7338 (OUTLIER) cc_final: 0.6739 (mp0) REVERT: D 121 ILE cc_start: 0.6504 (mm) cc_final: 0.6251 (mp) REVERT: D 124 GLU cc_start: 0.7357 (mt-10) cc_final: 0.6360 (pt0) REVERT: D 131 MET cc_start: 0.8022 (OUTLIER) cc_final: 0.7793 (ttt) REVERT: D 152 MET cc_start: 0.7696 (OUTLIER) cc_final: 0.7357 (tpt) REVERT: D 271 CYS cc_start: 0.8068 (OUTLIER) cc_final: 0.7300 (p) REVERT: D 315 GLU cc_start: 0.6691 (mm-30) cc_final: 0.6194 (mp0) REVERT: D 352 GLN cc_start: 0.7206 (mm110) cc_final: 0.6877 (mm110) REVERT: D 362 ASP cc_start: 0.6041 (t0) cc_final: 0.5605 (p0) outliers start: 48 outliers final: 18 residues processed: 190 average time/residue: 1.3138 time to fit residues: 269.3416 Evaluate side-chains 166 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 139 time to evaluate : 1.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 MET Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 243 ASP Chi-restraints excluded: chain A residue 271 CYS Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 347 SER Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain B residue 13 SER Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 166 GLU Chi-restraints excluded: chain C residue 46 MET Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 237 LYS Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain C residue 271 CYS Chi-restraints excluded: chain C residue 313 GLN Chi-restraints excluded: chain C residue 350 THR Chi-restraints excluded: chain C residue 369 VAL Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 131 MET Chi-restraints excluded: chain D residue 151 VAL Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 170 LEU Chi-restraints excluded: chain D residue 236 GLU Chi-restraints excluded: chain D residue 271 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 133 optimal weight: 5.9990 chunk 101 optimal weight: 6.9990 chunk 69 optimal weight: 5.9990 chunk 14 optimal weight: 8.9990 chunk 64 optimal weight: 10.0000 chunk 90 optimal weight: 6.9990 chunk 135 optimal weight: 0.8980 chunk 143 optimal weight: 4.9990 chunk 70 optimal weight: 2.9990 chunk 128 optimal weight: 5.9990 chunk 38 optimal weight: 7.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 ASN ** A 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 120 GLN D 11 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7381 moved from start: 0.4350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.045 12052 Z= 0.465 Angle : 0.751 7.259 16352 Z= 0.387 Chirality : 0.051 0.177 1812 Planarity : 0.006 0.063 2096 Dihedral : 11.991 165.675 1686 Min Nonbonded Distance : 1.840 Molprobity Statistics. All-atom Clashscore : 4.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.12 % Favored : 96.88 % Rotamer: Outliers : 5.14 % Allowed : 19.38 % Favored : 75.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.45 (0.21), residues: 1476 helix: 0.27 (0.21), residues: 592 sheet: -0.04 (0.30), residues: 288 loop : -0.87 (0.23), residues: 596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.003 TRP B 355 HIS 0.008 0.002 HIS A 160 PHE 0.020 0.002 PHE C 265 TYR 0.023 0.003 TYR B 336 ARG 0.006 0.001 ARG D 94 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 148 time to evaluate : 1.307 Fit side-chains REVERT: A 43 MET cc_start: 0.4391 (mmp) cc_final: 0.2656 (mtm) REVERT: A 49 LYS cc_start: 0.5556 (mtpp) cc_final: 0.5275 (ptmt) REVERT: A 147 THR cc_start: 0.8304 (p) cc_final: 0.7954 (m) REVERT: A 183 ASP cc_start: 0.7062 (m-30) cc_final: 0.6785 (m-30) REVERT: A 190 LYS cc_start: 0.7266 (ttmt) cc_final: 0.6361 (mttt) REVERT: A 240 GLU cc_start: 0.6352 (mt-10) cc_final: 0.5873 (tt0) REVERT: A 271 CYS cc_start: 0.7722 (OUTLIER) cc_final: 0.7037 (p) REVERT: A 275 GLU cc_start: 0.6935 (mm-30) cc_final: 0.6432 (mm-30) REVERT: A 313 GLN cc_start: 0.7368 (OUTLIER) cc_final: 0.6165 (tp40) REVERT: A 326 ILE cc_start: 0.7737 (OUTLIER) cc_final: 0.7476 (mp) REVERT: A 327 LYS cc_start: 0.6880 (mttp) cc_final: 0.6558 (mptp) REVERT: A 359 GLN cc_start: 0.5759 (mm-40) cc_final: 0.4974 (pm20) REVERT: A 363 GLU cc_start: 0.5162 (OUTLIER) cc_final: 0.4501 (mp0) REVERT: A 369 VAL cc_start: 0.6769 (t) cc_final: 0.6482 (p) REVERT: B 46 MET cc_start: 0.2680 (mmm) cc_final: 0.1970 (tmm) REVERT: B 49 LYS cc_start: 0.7545 (mtpp) cc_final: 0.6593 (mppt) REVERT: B 67 LYS cc_start: 0.7463 (mttm) cc_final: 0.6907 (mtmm) REVERT: B 81 MET cc_start: 0.6997 (tpt) cc_final: 0.6694 (tpp) REVERT: B 90 TYR cc_start: 0.7790 (m-80) cc_final: 0.7296 (m-80) REVERT: B 94 ARG cc_start: 0.7422 (mtt180) cc_final: 0.6713 (mtm110) REVERT: B 116 GLU cc_start: 0.6767 (mt-10) cc_final: 0.6345 (mt-10) REVERT: B 124 GLU cc_start: 0.6065 (mt-10) cc_final: 0.5524 (pt0) REVERT: B 166 GLU cc_start: 0.7333 (OUTLIER) cc_final: 0.6988 (tm-30) REVERT: B 271 CYS cc_start: 0.8359 (OUTLIER) cc_final: 0.7669 (p) REVERT: B 290 LYS cc_start: 0.8152 (tttm) cc_final: 0.7566 (tptt) REVERT: B 312 MET cc_start: 0.7878 (OUTLIER) cc_final: 0.7654 (ttp) REVERT: B 327 LYS cc_start: 0.7576 (mttp) cc_final: 0.7156 (mttt) REVERT: B 362 ASP cc_start: 0.6309 (OUTLIER) cc_final: 0.5476 (t0) REVERT: B 366 PRO cc_start: 0.7555 (Cg_endo) cc_final: 0.7350 (Cg_exo) REVERT: C 46 MET cc_start: 0.5089 (OUTLIER) cc_final: 0.4640 (tpp) REVERT: C 49 LYS cc_start: 0.7917 (mtpp) cc_final: 0.7605 (mttm) REVERT: C 50 ASP cc_start: 0.6900 (m-30) cc_final: 0.6591 (p0) REVERT: C 94 ARG cc_start: 0.7492 (mmm160) cc_final: 0.7069 (mtm110) REVERT: C 124 GLU cc_start: 0.6050 (mt-10) cc_final: 0.5722 (mt-10) REVERT: C 191 ILE cc_start: 0.8443 (tt) cc_final: 0.8161 (tp) REVERT: C 275 GLU cc_start: 0.7126 (tp30) cc_final: 0.6668 (mt-10) REVERT: C 287 ASP cc_start: 0.7270 (OUTLIER) cc_final: 0.6965 (m-30) REVERT: C 290 LYS cc_start: 0.7835 (tttm) cc_final: 0.7552 (ttmt) REVERT: C 327 LYS cc_start: 0.7218 (mttp) cc_final: 0.6888 (mtmp) REVERT: C 362 ASP cc_start: 0.7134 (t0) cc_final: 0.6033 (m-30) REVERT: D 49 LYS cc_start: 0.6910 (mtpp) cc_final: 0.6391 (mmtt) REVERT: D 50 ASP cc_start: 0.6900 (m-30) cc_final: 0.6520 (p0) REVERT: D 81 MET cc_start: 0.7300 (OUTLIER) cc_final: 0.7081 (mmm) REVERT: D 82 GLU cc_start: 0.6690 (pp20) cc_final: 0.6201 (pp20) REVERT: D 92 GLU cc_start: 0.6638 (tp30) cc_final: 0.6030 (mm-30) REVERT: D 98 GLU cc_start: 0.7233 (OUTLIER) cc_final: 0.6421 (mp0) REVERT: D 121 ILE cc_start: 0.6660 (mm) cc_final: 0.6304 (mp) REVERT: D 124 GLU cc_start: 0.7025 (mt-10) cc_final: 0.6023 (pt0) REVERT: D 152 MET cc_start: 0.7850 (OUTLIER) cc_final: 0.7461 (tpt) REVERT: D 271 CYS cc_start: 0.8106 (OUTLIER) cc_final: 0.7403 (p) REVERT: D 315 GLU cc_start: 0.6727 (mm-30) cc_final: 0.6205 (mp0) REVERT: D 352 GLN cc_start: 0.7327 (mm110) cc_final: 0.6963 (mm110) REVERT: D 362 ASP cc_start: 0.6234 (t0) cc_final: 0.5569 (p0) outliers start: 65 outliers final: 25 residues processed: 194 average time/residue: 1.2645 time to fit residues: 265.5593 Evaluate side-chains 182 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 143 time to evaluate : 1.399 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 33 ILE Chi-restraints excluded: chain A residue 46 MET Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 271 CYS Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 313 GLN Chi-restraints excluded: chain A residue 326 ILE Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain B residue 13 SER Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 147 THR Chi-restraints excluded: chain B residue 151 VAL Chi-restraints excluded: chain B residue 166 GLU Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 312 MET Chi-restraints excluded: chain B residue 319 LEU Chi-restraints excluded: chain B residue 362 ASP Chi-restraints excluded: chain C residue 46 MET Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 241 LEU Chi-restraints excluded: chain C residue 271 CYS Chi-restraints excluded: chain C residue 282 MET Chi-restraints excluded: chain C residue 287 ASP Chi-restraints excluded: chain C residue 313 GLN Chi-restraints excluded: chain C residue 350 THR Chi-restraints excluded: chain C residue 369 VAL Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 81 MET Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 151 VAL Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 170 LEU Chi-restraints excluded: chain D residue 243 ASP Chi-restraints excluded: chain D residue 271 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 119 optimal weight: 3.9990 chunk 81 optimal weight: 6.9990 chunk 2 optimal weight: 0.9980 chunk 106 optimal weight: 0.9990 chunk 59 optimal weight: 2.9990 chunk 122 optimal weight: 4.9990 chunk 98 optimal weight: 2.9990 chunk 0 optimal weight: 8.9990 chunk 73 optimal weight: 4.9990 chunk 128 optimal weight: 4.9990 chunk 36 optimal weight: 4.9990 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 ASN ** A 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 91 ASN D 11 ASN D 100 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7340 moved from start: 0.4534 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 12052 Z= 0.278 Angle : 0.625 6.788 16352 Z= 0.314 Chirality : 0.046 0.151 1812 Planarity : 0.005 0.061 2096 Dihedral : 11.478 161.796 1686 Min Nonbonded Distance : 1.901 Molprobity Statistics. All-atom Clashscore : 4.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 4.27 % Allowed : 21.28 % Favored : 74.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.29 (0.21), residues: 1476 helix: 0.48 (0.22), residues: 596 sheet: 0.04 (0.30), residues: 288 loop : -0.91 (0.24), residues: 592 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP B 355 HIS 0.005 0.001 HIS D 100 PHE 0.010 0.001 PHE B 123 TYR 0.016 0.002 TYR A 239 ARG 0.003 0.000 ARG C 334 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 144 time to evaluate : 1.402 Fit side-chains REVERT: A 43 MET cc_start: 0.4599 (mmp) cc_final: 0.2946 (mtm) REVERT: A 49 LYS cc_start: 0.5499 (mtpp) cc_final: 0.5124 (ptmt) REVERT: A 147 THR cc_start: 0.8158 (p) cc_final: 0.7846 (m) REVERT: A 183 ASP cc_start: 0.6978 (m-30) cc_final: 0.6699 (m-30) REVERT: A 190 LYS cc_start: 0.7234 (ttmt) cc_final: 0.6336 (mttt) REVERT: A 240 GLU cc_start: 0.6226 (mt-10) cc_final: 0.5812 (tt0) REVERT: A 271 CYS cc_start: 0.7783 (OUTLIER) cc_final: 0.7134 (p) REVERT: A 275 GLU cc_start: 0.6917 (mm-30) cc_final: 0.6450 (mm-30) REVERT: A 327 LYS cc_start: 0.6860 (mttp) cc_final: 0.6582 (mptp) REVERT: A 363 GLU cc_start: 0.5090 (OUTLIER) cc_final: 0.4458 (mp0) REVERT: A 368 ILE cc_start: 0.5715 (tt) cc_final: 0.5372 (tp) REVERT: B 46 MET cc_start: 0.2815 (mmm) cc_final: 0.2260 (tmm) REVERT: B 49 LYS cc_start: 0.7491 (mtpp) cc_final: 0.6524 (mppt) REVERT: B 67 LYS cc_start: 0.7607 (mttm) cc_final: 0.6997 (mtmm) REVERT: B 81 MET cc_start: 0.7061 (tpt) cc_final: 0.6804 (tpp) REVERT: B 90 TYR cc_start: 0.7767 (m-80) cc_final: 0.7291 (m-80) REVERT: B 94 ARG cc_start: 0.7367 (mtt180) cc_final: 0.6589 (mtm110) REVERT: B 116 GLU cc_start: 0.6639 (mt-10) cc_final: 0.6212 (mt-10) REVERT: B 124 GLU cc_start: 0.6112 (mt-10) cc_final: 0.5496 (pt0) REVERT: B 166 GLU cc_start: 0.7209 (OUTLIER) cc_final: 0.6920 (tm-30) REVERT: B 271 CYS cc_start: 0.8328 (OUTLIER) cc_final: 0.7702 (p) REVERT: B 290 LYS cc_start: 0.8097 (tttm) cc_final: 0.7551 (tptt) REVERT: B 312 MET cc_start: 0.7812 (OUTLIER) cc_final: 0.7603 (ttp) REVERT: B 327 LYS cc_start: 0.7580 (mttp) cc_final: 0.7160 (mttt) REVERT: B 366 PRO cc_start: 0.7486 (Cg_endo) cc_final: 0.7280 (Cg_exo) REVERT: C 46 MET cc_start: 0.5008 (OUTLIER) cc_final: 0.4501 (tpp) REVERT: C 49 LYS cc_start: 0.7896 (mtpp) cc_final: 0.7610 (mttm) REVERT: C 50 ASP cc_start: 0.7104 (m-30) cc_final: 0.6712 (p0) REVERT: C 94 ARG cc_start: 0.7475 (mmm160) cc_final: 0.7103 (mtm110) REVERT: C 124 GLU cc_start: 0.6140 (mt-10) cc_final: 0.5492 (mt-10) REVERT: C 191 ILE cc_start: 0.8479 (tt) cc_final: 0.8196 (tp) REVERT: C 275 GLU cc_start: 0.7089 (tp30) cc_final: 0.6646 (mt-10) REVERT: C 287 ASP cc_start: 0.7229 (OUTLIER) cc_final: 0.6970 (m-30) REVERT: C 290 LYS cc_start: 0.7729 (tttm) cc_final: 0.7459 (ttmt) REVERT: C 327 LYS cc_start: 0.7218 (mttp) cc_final: 0.6828 (mtmp) REVERT: C 362 ASP cc_start: 0.7207 (t0) cc_final: 0.6044 (m-30) REVERT: D 49 LYS cc_start: 0.6919 (mtpp) cc_final: 0.6392 (mmtm) REVERT: D 50 ASP cc_start: 0.6889 (m-30) cc_final: 0.6581 (p0) REVERT: D 82 GLU cc_start: 0.6806 (pp20) cc_final: 0.6378 (pp20) REVERT: D 92 GLU cc_start: 0.6700 (tp30) cc_final: 0.6126 (mm-30) REVERT: D 98 GLU cc_start: 0.7244 (OUTLIER) cc_final: 0.6354 (mp0) REVERT: D 121 ILE cc_start: 0.6531 (mm) cc_final: 0.6172 (mp) REVERT: D 124 GLU cc_start: 0.7004 (mt-10) cc_final: 0.6086 (pt0) REVERT: D 166 GLU cc_start: 0.6240 (mt-10) cc_final: 0.5423 (pt0) REVERT: D 315 GLU cc_start: 0.6554 (mm-30) cc_final: 0.6087 (mp0) REVERT: D 352 GLN cc_start: 0.7337 (mm110) cc_final: 0.6976 (mm110) REVERT: D 362 ASP cc_start: 0.6296 (t0) cc_final: 0.5603 (p0) outliers start: 54 outliers final: 22 residues processed: 181 average time/residue: 1.2665 time to fit residues: 248.5686 Evaluate side-chains 170 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 140 time to evaluate : 1.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 158 VAL Chi-restraints excluded: chain A residue 271 CYS Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain B residue 13 SER Chi-restraints excluded: chain B residue 24 ASP Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 147 THR Chi-restraints excluded: chain B residue 151 VAL Chi-restraints excluded: chain B residue 166 GLU Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 312 MET Chi-restraints excluded: chain B residue 319 LEU Chi-restraints excluded: chain C residue 46 MET Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 271 CYS Chi-restraints excluded: chain C residue 282 MET Chi-restraints excluded: chain C residue 287 ASP Chi-restraints excluded: chain C residue 369 VAL Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 151 VAL Chi-restraints excluded: chain D residue 170 LEU Chi-restraints excluded: chain D residue 236 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 48 optimal weight: 3.9990 chunk 128 optimal weight: 6.9990 chunk 28 optimal weight: 6.9990 chunk 83 optimal weight: 5.9990 chunk 35 optimal weight: 4.9990 chunk 143 optimal weight: 0.5980 chunk 118 optimal weight: 1.9990 chunk 66 optimal weight: 7.9990 chunk 11 optimal weight: 0.9990 chunk 47 optimal weight: 1.9990 chunk 75 optimal weight: 6.9990 overall best weight: 1.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 ASN ** A 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 120 GLN D 11 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7325 moved from start: 0.4640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 12052 Z= 0.233 Angle : 0.596 6.761 16352 Z= 0.295 Chirality : 0.045 0.138 1812 Planarity : 0.005 0.063 2096 Dihedral : 11.192 161.330 1684 Min Nonbonded Distance : 1.910 Molprobity Statistics. All-atom Clashscore : 4.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 3.80 % Allowed : 22.39 % Favored : 73.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.12 (0.21), residues: 1476 helix: 0.65 (0.22), residues: 596 sheet: 0.04 (0.30), residues: 296 loop : -0.80 (0.24), residues: 584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 355 HIS 0.004 0.001 HIS B 100 PHE 0.008 0.001 PHE D 30 TYR 0.015 0.001 TYR A 239 ARG 0.005 0.000 ARG D 94 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 145 time to evaluate : 1.353 Fit side-chains REVERT: A 43 MET cc_start: 0.4590 (mmp) cc_final: 0.2896 (mtm) REVERT: A 49 LYS cc_start: 0.5473 (mtpp) cc_final: 0.5093 (ptmt) REVERT: A 146 ARG cc_start: 0.7841 (mtt90) cc_final: 0.7366 (ptp-170) REVERT: A 147 THR cc_start: 0.8118 (p) cc_final: 0.7838 (m) REVERT: A 183 ASP cc_start: 0.6967 (m-30) cc_final: 0.6678 (m-30) REVERT: A 190 LYS cc_start: 0.7245 (ttmt) cc_final: 0.6320 (mttt) REVERT: A 240 GLU cc_start: 0.6180 (mt-10) cc_final: 0.5794 (tt0) REVERT: A 271 CYS cc_start: 0.7704 (OUTLIER) cc_final: 0.7155 (p) REVERT: A 275 GLU cc_start: 0.6883 (mm-30) cc_final: 0.6474 (mm-30) REVERT: A 327 LYS cc_start: 0.6822 (mttp) cc_final: 0.6503 (mptp) REVERT: A 363 GLU cc_start: 0.5052 (OUTLIER) cc_final: 0.4419 (mp0) REVERT: B 46 MET cc_start: 0.2962 (mmm) cc_final: 0.2384 (tmm) REVERT: B 49 LYS cc_start: 0.7448 (mtpp) cc_final: 0.6510 (mppt) REVERT: B 67 LYS cc_start: 0.7597 (mttm) cc_final: 0.6983 (mtmm) REVERT: B 81 MET cc_start: 0.7048 (tpt) cc_final: 0.6825 (tpp) REVERT: B 90 TYR cc_start: 0.7772 (m-80) cc_final: 0.7238 (m-80) REVERT: B 94 ARG cc_start: 0.7390 (mtt180) cc_final: 0.6529 (mtm110) REVERT: B 116 GLU cc_start: 0.6612 (mt-10) cc_final: 0.6196 (mt-10) REVERT: B 124 GLU cc_start: 0.6301 (mt-10) cc_final: 0.5672 (pt0) REVERT: B 271 CYS cc_start: 0.8311 (OUTLIER) cc_final: 0.7683 (p) REVERT: B 290 LYS cc_start: 0.8087 (tttm) cc_final: 0.7530 (tptt) REVERT: B 327 LYS cc_start: 0.7547 (mttp) cc_final: 0.7135 (mttt) REVERT: B 362 ASP cc_start: 0.6286 (OUTLIER) cc_final: 0.5605 (t0) REVERT: C 46 MET cc_start: 0.4987 (OUTLIER) cc_final: 0.4437 (tpp) REVERT: C 49 LYS cc_start: 0.7857 (mtpp) cc_final: 0.7573 (mttm) REVERT: C 50 ASP cc_start: 0.7124 (m-30) cc_final: 0.6713 (p0) REVERT: C 94 ARG cc_start: 0.7486 (mmm160) cc_final: 0.7107 (mtm110) REVERT: C 124 GLU cc_start: 0.6134 (mt-10) cc_final: 0.5496 (mt-10) REVERT: C 191 ILE cc_start: 0.8481 (tt) cc_final: 0.8200 (tp) REVERT: C 275 GLU cc_start: 0.7099 (tp30) cc_final: 0.6667 (mt-10) REVERT: C 287 ASP cc_start: 0.7249 (OUTLIER) cc_final: 0.6977 (m-30) REVERT: C 290 LYS cc_start: 0.7752 (tttm) cc_final: 0.7459 (ttmt) REVERT: C 313 GLN cc_start: 0.7710 (OUTLIER) cc_final: 0.7352 (tp40) REVERT: C 323 THR cc_start: 0.7007 (OUTLIER) cc_final: 0.6636 (p) REVERT: C 327 LYS cc_start: 0.7240 (mttp) cc_final: 0.6831 (mtmp) REVERT: C 362 ASP cc_start: 0.7177 (t0) cc_final: 0.6024 (m-30) REVERT: D 49 LYS cc_start: 0.6925 (mtpp) cc_final: 0.6416 (mmtm) REVERT: D 50 ASP cc_start: 0.6860 (m-30) cc_final: 0.6575 (p0) REVERT: D 81 MET cc_start: 0.7165 (OUTLIER) cc_final: 0.6909 (mmm) REVERT: D 82 GLU cc_start: 0.6809 (pp20) cc_final: 0.6381 (pp20) REVERT: D 92 GLU cc_start: 0.6696 (tp30) cc_final: 0.6128 (mm-30) REVERT: D 98 GLU cc_start: 0.7265 (OUTLIER) cc_final: 0.6387 (mp0) REVERT: D 121 ILE cc_start: 0.6533 (mm) cc_final: 0.6204 (mp) REVERT: D 124 GLU cc_start: 0.6988 (mt-10) cc_final: 0.6077 (pt0) REVERT: D 166 GLU cc_start: 0.6203 (mt-10) cc_final: 0.5353 (pt0) REVERT: D 271 CYS cc_start: 0.8204 (OUTLIER) cc_final: 0.7469 (p) REVERT: D 315 GLU cc_start: 0.6551 (mm-30) cc_final: 0.6085 (mp0) REVERT: D 352 GLN cc_start: 0.7439 (mm110) cc_final: 0.7075 (mm110) REVERT: D 362 ASP cc_start: 0.6253 (t0) cc_final: 0.5557 (p0) outliers start: 48 outliers final: 24 residues processed: 181 average time/residue: 1.2704 time to fit residues: 249.1663 Evaluate side-chains 176 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 141 time to evaluate : 1.226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 131 MET Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 158 VAL Chi-restraints excluded: chain A residue 271 CYS Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain B residue 13 SER Chi-restraints excluded: chain B residue 24 ASP Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 147 THR Chi-restraints excluded: chain B residue 151 VAL Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 319 LEU Chi-restraints excluded: chain B residue 343 SER Chi-restraints excluded: chain B residue 362 ASP Chi-restraints excluded: chain C residue 46 MET Chi-restraints excluded: chain C residue 51 SER Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 271 CYS Chi-restraints excluded: chain C residue 287 ASP Chi-restraints excluded: chain C residue 313 GLN Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 369 VAL Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 81 MET Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 151 VAL Chi-restraints excluded: chain D residue 170 LEU Chi-restraints excluded: chain D residue 236 GLU Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 271 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 138 optimal weight: 6.9990 chunk 16 optimal weight: 7.9990 chunk 81 optimal weight: 0.6980 chunk 104 optimal weight: 0.8980 chunk 120 optimal weight: 0.0870 chunk 79 optimal weight: 5.9990 chunk 142 optimal weight: 0.8980 chunk 89 optimal weight: 8.9990 chunk 86 optimal weight: 4.9990 chunk 65 optimal weight: 4.9990 chunk 88 optimal weight: 1.9990 overall best weight: 0.9160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 ASN C 160 HIS D 11 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7272 moved from start: 0.4720 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 12052 Z= 0.149 Angle : 0.550 6.526 16352 Z= 0.265 Chirality : 0.043 0.131 1812 Planarity : 0.005 0.066 2096 Dihedral : 10.783 155.665 1684 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 5.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 3.16 % Allowed : 23.02 % Favored : 73.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.28 (0.22), residues: 1476 helix: 0.93 (0.22), residues: 596 sheet: 0.42 (0.31), residues: 284 loop : -0.61 (0.24), residues: 596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 355 HIS 0.003 0.001 HIS B 100 PHE 0.007 0.001 PHE A 278 TYR 0.013 0.001 TYR A 239 ARG 0.006 0.000 ARG D 94 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 150 time to evaluate : 1.373 Fit side-chains revert: symmetry clash REVERT: A 43 MET cc_start: 0.4536 (mmp) cc_final: 0.2793 (mtm) REVERT: A 49 LYS cc_start: 0.5367 (mtpp) cc_final: 0.5076 (ttpt) REVERT: A 146 ARG cc_start: 0.7794 (mtt90) cc_final: 0.7297 (ptp-170) REVERT: A 147 THR cc_start: 0.8085 (p) cc_final: 0.7760 (m) REVERT: A 183 ASP cc_start: 0.6882 (m-30) cc_final: 0.6610 (m-30) REVERT: A 190 LYS cc_start: 0.7192 (ttmt) cc_final: 0.6284 (mttt) REVERT: A 271 CYS cc_start: 0.7629 (OUTLIER) cc_final: 0.7178 (p) REVERT: A 275 GLU cc_start: 0.6886 (mm-30) cc_final: 0.6468 (mm-30) REVERT: A 313 GLN cc_start: 0.7199 (OUTLIER) cc_final: 0.6851 (tt0) REVERT: A 327 LYS cc_start: 0.6777 (mttp) cc_final: 0.6466 (mptp) REVERT: A 359 GLN cc_start: 0.5570 (mm-40) cc_final: 0.4789 (pm20) REVERT: A 363 GLU cc_start: 0.4921 (OUTLIER) cc_final: 0.4279 (mp0) REVERT: B 46 MET cc_start: 0.3022 (mmm) cc_final: 0.2171 (tmm) REVERT: B 49 LYS cc_start: 0.7447 (mtpp) cc_final: 0.6498 (mppt) REVERT: B 67 LYS cc_start: 0.7661 (mttm) cc_final: 0.7046 (mtmm) REVERT: B 90 TYR cc_start: 0.7704 (m-80) cc_final: 0.7191 (m-80) REVERT: B 94 ARG cc_start: 0.7371 (mtt180) cc_final: 0.6518 (mtm110) REVERT: B 116 GLU cc_start: 0.6412 (mt-10) cc_final: 0.6019 (mt-10) REVERT: B 271 CYS cc_start: 0.8288 (OUTLIER) cc_final: 0.7725 (p) REVERT: B 282 MET cc_start: 0.8076 (tpp) cc_final: 0.7691 (mmp) REVERT: B 290 LYS cc_start: 0.7916 (tttm) cc_final: 0.7321 (tptt) REVERT: B 327 LYS cc_start: 0.7571 (mttp) cc_final: 0.7171 (mttt) REVERT: B 357 SER cc_start: 0.8141 (m) cc_final: 0.7739 (t) REVERT: B 362 ASP cc_start: 0.6264 (OUTLIER) cc_final: 0.5673 (t0) REVERT: C 46 MET cc_start: 0.4991 (OUTLIER) cc_final: 0.4544 (tpp) REVERT: C 49 LYS cc_start: 0.7845 (mtpp) cc_final: 0.7555 (mttm) REVERT: C 50 ASP cc_start: 0.7126 (m-30) cc_final: 0.6711 (p0) REVERT: C 94 ARG cc_start: 0.7506 (mmm160) cc_final: 0.7073 (mtm110) REVERT: C 191 ILE cc_start: 0.8409 (tt) cc_final: 0.8135 (tp) REVERT: C 275 GLU cc_start: 0.7121 (tp30) cc_final: 0.6707 (mt-10) REVERT: C 290 LYS cc_start: 0.7719 (tttm) cc_final: 0.7421 (ttmt) REVERT: C 313 GLN cc_start: 0.7596 (OUTLIER) cc_final: 0.7253 (tp40) REVERT: C 327 LYS cc_start: 0.7213 (mttp) cc_final: 0.6815 (mtmp) REVERT: C 362 ASP cc_start: 0.7082 (t0) cc_final: 0.5967 (m-30) REVERT: D 49 LYS cc_start: 0.6865 (mtpp) cc_final: 0.6361 (mmtm) REVERT: D 50 ASP cc_start: 0.6924 (m-30) cc_final: 0.6601 (p0) REVERT: D 82 GLU cc_start: 0.6825 (pp20) cc_final: 0.6418 (pp20) REVERT: D 92 GLU cc_start: 0.6653 (tp30) cc_final: 0.6133 (mm-30) REVERT: D 121 ILE cc_start: 0.6402 (mm) cc_final: 0.6098 (mp) REVERT: D 124 GLU cc_start: 0.7005 (mt-10) cc_final: 0.6080 (pt0) REVERT: D 162 VAL cc_start: 0.8107 (OUTLIER) cc_final: 0.7807 (p) REVERT: D 166 GLU cc_start: 0.6131 (mt-10) cc_final: 0.5197 (pt0) REVERT: D 271 CYS cc_start: 0.8207 (OUTLIER) cc_final: 0.7510 (p) REVERT: D 315 GLU cc_start: 0.6491 (mm-30) cc_final: 0.5961 (mp0) REVERT: D 325 LYS cc_start: 0.6726 (mttt) cc_final: 0.6268 (mppt) REVERT: D 352 GLN cc_start: 0.7447 (mm110) cc_final: 0.7085 (mm110) REVERT: D 362 ASP cc_start: 0.6342 (t0) cc_final: 0.5521 (p0) outliers start: 40 outliers final: 17 residues processed: 179 average time/residue: 1.3146 time to fit residues: 254.4519 Evaluate side-chains 171 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 145 time to evaluate : 1.365 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LYS Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 158 VAL Chi-restraints excluded: chain A residue 271 CYS Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 313 GLN Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain B residue 13 SER Chi-restraints excluded: chain B residue 24 ASP Chi-restraints excluded: chain B residue 151 VAL Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 319 LEU Chi-restraints excluded: chain B residue 362 ASP Chi-restraints excluded: chain C residue 46 MET Chi-restraints excluded: chain C residue 147 THR Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 271 CYS Chi-restraints excluded: chain C residue 313 GLN Chi-restraints excluded: chain C residue 369 VAL Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 151 VAL Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 236 GLU Chi-restraints excluded: chain D residue 271 CYS Chi-restraints excluded: chain D residue 285 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 56 optimal weight: 0.0770 chunk 85 optimal weight: 1.9990 chunk 42 optimal weight: 6.9990 chunk 28 optimal weight: 4.9990 chunk 27 optimal weight: 5.9990 chunk 90 optimal weight: 0.4980 chunk 97 optimal weight: 9.9990 chunk 70 optimal weight: 6.9990 chunk 13 optimal weight: 8.9990 chunk 112 optimal weight: 10.0000 chunk 129 optimal weight: 5.9990 overall best weight: 2.7144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 ASN ** A 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 120 GLN D 11 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7347 moved from start: 0.4820 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 12052 Z= 0.309 Angle : 0.638 11.216 16352 Z= 0.316 Chirality : 0.046 0.141 1812 Planarity : 0.005 0.070 2096 Dihedral : 11.008 157.106 1684 Min Nonbonded Distance : 1.855 Molprobity Statistics. All-atom Clashscore : 4.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 3.24 % Allowed : 23.89 % Favored : 72.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.22), residues: 1476 helix: 0.74 (0.22), residues: 596 sheet: 0.17 (0.30), residues: 296 loop : -0.74 (0.24), residues: 584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP B 355 HIS 0.004 0.001 HIS A 160 PHE 0.010 0.001 PHE C 265 TYR 0.017 0.002 TYR A 239 ARG 0.006 0.001 ARG D 94 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 150 time to evaluate : 1.324 Fit side-chains revert: symmetry clash REVERT: A 43 MET cc_start: 0.4603 (mmp) cc_final: 0.2960 (mtm) REVERT: A 49 LYS cc_start: 0.5621 (mtpp) cc_final: 0.5286 (ttpt) REVERT: A 146 ARG cc_start: 0.7887 (mtt90) cc_final: 0.7387 (ptp-170) REVERT: A 147 THR cc_start: 0.8178 (p) cc_final: 0.7831 (m) REVERT: A 183 ASP cc_start: 0.6944 (m-30) cc_final: 0.6668 (m-30) REVERT: A 190 LYS cc_start: 0.7213 (ttmt) cc_final: 0.6289 (mttt) REVERT: A 240 GLU cc_start: 0.6188 (mt-10) cc_final: 0.5806 (tt0) REVERT: A 271 CYS cc_start: 0.7705 (OUTLIER) cc_final: 0.7196 (p) REVERT: A 275 GLU cc_start: 0.6920 (mm-30) cc_final: 0.6509 (mm-30) REVERT: A 313 GLN cc_start: 0.7268 (OUTLIER) cc_final: 0.6883 (tt0) REVERT: A 327 LYS cc_start: 0.6672 (mttp) cc_final: 0.6379 (mptp) REVERT: A 359 GLN cc_start: 0.5550 (mm-40) cc_final: 0.4820 (pm20) REVERT: A 363 GLU cc_start: 0.5081 (OUTLIER) cc_final: 0.4426 (mp0) REVERT: B 15 MET cc_start: 0.7992 (mmm) cc_final: 0.7638 (mtt) REVERT: B 46 MET cc_start: 0.2956 (mmm) cc_final: 0.2410 (tmm) REVERT: B 49 LYS cc_start: 0.7424 (mtpp) cc_final: 0.6437 (mppt) REVERT: B 67 LYS cc_start: 0.7615 (mttm) cc_final: 0.7013 (mtmm) REVERT: B 90 TYR cc_start: 0.7779 (m-80) cc_final: 0.7258 (m-80) REVERT: B 94 ARG cc_start: 0.7359 (mtt180) cc_final: 0.6538 (mtm110) REVERT: B 116 GLU cc_start: 0.6529 (mt-10) cc_final: 0.6152 (mt-10) REVERT: B 124 GLU cc_start: 0.6027 (mt-10) cc_final: 0.5405 (pt0) REVERT: B 271 CYS cc_start: 0.8326 (OUTLIER) cc_final: 0.7688 (p) REVERT: B 290 LYS cc_start: 0.8078 (tttm) cc_final: 0.7487 (tptt) REVERT: B 327 LYS cc_start: 0.7567 (mttp) cc_final: 0.7157 (mttt) REVERT: B 362 ASP cc_start: 0.6332 (OUTLIER) cc_final: 0.5679 (t0) REVERT: C 46 MET cc_start: 0.5058 (OUTLIER) cc_final: 0.4477 (tpp) REVERT: C 49 LYS cc_start: 0.7826 (mtpp) cc_final: 0.7553 (mttm) REVERT: C 50 ASP cc_start: 0.7142 (m-30) cc_final: 0.6725 (p0) REVERT: C 94 ARG cc_start: 0.7472 (mmm160) cc_final: 0.6879 (mtm-85) REVERT: C 191 ILE cc_start: 0.8466 (tt) cc_final: 0.8191 (tp) REVERT: C 275 GLU cc_start: 0.7159 (tp30) cc_final: 0.6696 (mt-10) REVERT: C 282 MET cc_start: 0.7865 (OUTLIER) cc_final: 0.7636 (tpp) REVERT: C 290 LYS cc_start: 0.7820 (tttm) cc_final: 0.7519 (ttmt) REVERT: C 313 GLN cc_start: 0.7710 (OUTLIER) cc_final: 0.7278 (tp40) REVERT: C 323 THR cc_start: 0.7066 (m) cc_final: 0.6685 (p) REVERT: C 327 LYS cc_start: 0.7157 (mttp) cc_final: 0.6765 (mtmp) REVERT: C 362 ASP cc_start: 0.7093 (t0) cc_final: 0.5963 (m-30) REVERT: D 49 LYS cc_start: 0.6820 (mtpp) cc_final: 0.6307 (mmtm) REVERT: D 50 ASP cc_start: 0.6897 (m-30) cc_final: 0.6605 (p0) REVERT: D 81 MET cc_start: 0.7421 (OUTLIER) cc_final: 0.7057 (mmm) REVERT: D 82 GLU cc_start: 0.6844 (pp20) cc_final: 0.6400 (pp20) REVERT: D 92 GLU cc_start: 0.6658 (tp30) cc_final: 0.6109 (mm-30) REVERT: D 98 GLU cc_start: 0.7172 (OUTLIER) cc_final: 0.6283 (mp0) REVERT: D 121 ILE cc_start: 0.6577 (mm) cc_final: 0.6240 (mp) REVERT: D 124 GLU cc_start: 0.7022 (mt-10) cc_final: 0.6113 (pt0) REVERT: D 162 VAL cc_start: 0.8215 (OUTLIER) cc_final: 0.7912 (p) REVERT: D 166 GLU cc_start: 0.6197 (mt-10) cc_final: 0.5225 (pt0) REVERT: D 315 GLU cc_start: 0.6534 (mm-30) cc_final: 0.6061 (mp0) REVERT: D 325 LYS cc_start: 0.6823 (mttt) cc_final: 0.6340 (mppt) REVERT: D 352 GLN cc_start: 0.7447 (mm110) cc_final: 0.7090 (mm110) REVERT: D 362 ASP cc_start: 0.6269 (t0) cc_final: 0.5495 (p0) outliers start: 41 outliers final: 21 residues processed: 179 average time/residue: 1.3298 time to fit residues: 256.9130 Evaluate side-chains 182 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 150 time to evaluate : 1.259 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 158 VAL Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 271 CYS Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 313 GLN Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain B residue 24 ASP Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 147 THR Chi-restraints excluded: chain B residue 151 VAL Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 319 LEU Chi-restraints excluded: chain B residue 343 SER Chi-restraints excluded: chain B residue 362 ASP Chi-restraints excluded: chain C residue 46 MET Chi-restraints excluded: chain C residue 147 THR Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 271 CYS Chi-restraints excluded: chain C residue 282 MET Chi-restraints excluded: chain C residue 313 GLN Chi-restraints excluded: chain C residue 369 VAL Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 81 MET Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 151 VAL Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 236 GLU Chi-restraints excluded: chain D residue 285 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 136 optimal weight: 0.8980 chunk 124 optimal weight: 0.9990 chunk 132 optimal weight: 0.9990 chunk 80 optimal weight: 6.9990 chunk 57 optimal weight: 4.9990 chunk 104 optimal weight: 0.8980 chunk 40 optimal weight: 0.6980 chunk 120 optimal weight: 6.9990 chunk 125 optimal weight: 1.9990 chunk 87 optimal weight: 4.9990 chunk 140 optimal weight: 7.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 ASN A 114 ASN D 11 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7278 moved from start: 0.4873 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 12052 Z= 0.155 Angle : 0.562 10.959 16352 Z= 0.270 Chirality : 0.043 0.140 1812 Planarity : 0.005 0.072 2096 Dihedral : 10.600 163.500 1684 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 4.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 2.85 % Allowed : 24.29 % Favored : 72.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.22), residues: 1476 helix: 0.94 (0.22), residues: 600 sheet: 0.41 (0.30), residues: 292 loop : -0.56 (0.25), residues: 584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 355 HIS 0.003 0.001 HIS B 100 PHE 0.009 0.001 PHE A 278 TYR 0.013 0.001 TYR A 239 ARG 0.005 0.000 ARG D 94 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 148 time to evaluate : 1.315 Fit side-chains revert: symmetry clash REVERT: A 43 MET cc_start: 0.4589 (mmp) cc_final: 0.2980 (mtm) REVERT: A 49 LYS cc_start: 0.5443 (mtpp) cc_final: 0.5168 (ttpt) REVERT: A 146 ARG cc_start: 0.7814 (mtt90) cc_final: 0.7317 (ptp-170) REVERT: A 147 THR cc_start: 0.8068 (p) cc_final: 0.7787 (m) REVERT: A 183 ASP cc_start: 0.6876 (m-30) cc_final: 0.6603 (m-30) REVERT: A 190 LYS cc_start: 0.7215 (ttmt) cc_final: 0.6291 (mttt) REVERT: A 240 GLU cc_start: 0.6093 (mt-10) cc_final: 0.5766 (tt0) REVERT: A 271 CYS cc_start: 0.7639 (OUTLIER) cc_final: 0.7208 (p) REVERT: A 275 GLU cc_start: 0.6864 (mm-30) cc_final: 0.6471 (mm-30) REVERT: A 313 GLN cc_start: 0.7218 (OUTLIER) cc_final: 0.6881 (tt0) REVERT: A 359 GLN cc_start: 0.5609 (mm-40) cc_final: 0.4947 (pm20) REVERT: A 363 GLU cc_start: 0.4927 (OUTLIER) cc_final: 0.4406 (mt-10) REVERT: B 15 MET cc_start: 0.7897 (mmm) cc_final: 0.7538 (mtt) REVERT: B 46 MET cc_start: 0.3062 (mmm) cc_final: 0.2472 (tmm) REVERT: B 49 LYS cc_start: 0.7407 (mtpp) cc_final: 0.6430 (mppt) REVERT: B 67 LYS cc_start: 0.7647 (mttm) cc_final: 0.7040 (mtmm) REVERT: B 90 TYR cc_start: 0.7682 (m-80) cc_final: 0.7178 (m-80) REVERT: B 94 ARG cc_start: 0.7315 (mtt180) cc_final: 0.6514 (mtm110) REVERT: B 116 GLU cc_start: 0.6442 (mt-10) cc_final: 0.6072 (mt-10) REVERT: B 271 CYS cc_start: 0.8263 (OUTLIER) cc_final: 0.7718 (p) REVERT: B 290 LYS cc_start: 0.7899 (tttm) cc_final: 0.7294 (tptt) REVERT: B 327 LYS cc_start: 0.7555 (mttp) cc_final: 0.7151 (mttt) REVERT: B 357 SER cc_start: 0.8152 (m) cc_final: 0.7751 (t) REVERT: B 362 ASP cc_start: 0.6324 (OUTLIER) cc_final: 0.5782 (t0) REVERT: C 46 MET cc_start: 0.5014 (OUTLIER) cc_final: 0.4560 (tpp) REVERT: C 50 ASP cc_start: 0.7143 (m-30) cc_final: 0.6719 (p0) REVERT: C 94 ARG cc_start: 0.7450 (mmm160) cc_final: 0.6970 (mtm110) REVERT: C 191 ILE cc_start: 0.8426 (tt) cc_final: 0.8152 (tp) REVERT: C 275 GLU cc_start: 0.7153 (tp30) cc_final: 0.6701 (mt-10) REVERT: C 282 MET cc_start: 0.7801 (mmt) cc_final: 0.7591 (tpp) REVERT: C 290 LYS cc_start: 0.7766 (tttm) cc_final: 0.7467 (ttmt) REVERT: C 327 LYS cc_start: 0.7212 (mttp) cc_final: 0.6847 (mtmp) REVERT: D 49 LYS cc_start: 0.6780 (mtpp) cc_final: 0.6271 (mmtm) REVERT: D 50 ASP cc_start: 0.6870 (m-30) cc_final: 0.6583 (p0) REVERT: D 81 MET cc_start: 0.7287 (OUTLIER) cc_final: 0.6966 (mmm) REVERT: D 82 GLU cc_start: 0.6738 (pp20) cc_final: 0.6363 (pp20) REVERT: D 92 GLU cc_start: 0.6671 (tp30) cc_final: 0.6142 (mm-30) REVERT: D 98 GLU cc_start: 0.7195 (OUTLIER) cc_final: 0.6392 (mp0) REVERT: D 121 ILE cc_start: 0.6449 (mm) cc_final: 0.6126 (mp) REVERT: D 124 GLU cc_start: 0.6960 (mt-10) cc_final: 0.5982 (pt0) REVERT: D 166 GLU cc_start: 0.6137 (mt-10) cc_final: 0.5091 (pt0) REVERT: D 315 GLU cc_start: 0.6487 (mm-30) cc_final: 0.5977 (mp0) REVERT: D 325 LYS cc_start: 0.6763 (mttt) cc_final: 0.6259 (mppt) REVERT: D 352 GLN cc_start: 0.7463 (mm110) cc_final: 0.7116 (mm110) REVERT: D 362 ASP cc_start: 0.6264 (t0) cc_final: 0.5483 (p0) outliers start: 36 outliers final: 23 residues processed: 175 average time/residue: 1.3197 time to fit residues: 249.8859 Evaluate side-chains 177 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 146 time to evaluate : 1.482 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 LYS Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 158 VAL Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 271 CYS Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 313 GLN Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain B residue 13 SER Chi-restraints excluded: chain B residue 24 ASP Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 147 THR Chi-restraints excluded: chain B residue 151 VAL Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 319 LEU Chi-restraints excluded: chain B residue 362 ASP Chi-restraints excluded: chain C residue 46 MET Chi-restraints excluded: chain C residue 51 SER Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 271 CYS Chi-restraints excluded: chain C residue 369 VAL Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 81 MET Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 151 VAL Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 236 GLU Chi-restraints excluded: chain D residue 285 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 85 optimal weight: 3.9990 chunk 66 optimal weight: 0.8980 chunk 97 optimal weight: 9.9990 chunk 147 optimal weight: 5.9990 chunk 135 optimal weight: 2.9990 chunk 117 optimal weight: 6.9990 chunk 12 optimal weight: 0.0060 chunk 90 optimal weight: 0.8980 chunk 71 optimal weight: 0.9990 chunk 93 optimal weight: 0.0570 chunk 125 optimal weight: 2.9990 overall best weight: 0.5716 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 ASN A 120 GLN D 11 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7242 moved from start: 0.4909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 12052 Z= 0.138 Angle : 0.548 10.779 16352 Z= 0.260 Chirality : 0.042 0.141 1812 Planarity : 0.004 0.071 2096 Dihedral : 10.174 172.314 1684 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 5.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.71 % Favored : 97.29 % Rotamer: Outliers : 2.22 % Allowed : 25.32 % Favored : 72.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.22), residues: 1476 helix: 1.14 (0.22), residues: 600 sheet: 0.70 (0.31), residues: 284 loop : -0.44 (0.25), residues: 592 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 355 HIS 0.002 0.001 HIS B 100 PHE 0.009 0.001 PHE A 278 TYR 0.012 0.001 TYR A 239 ARG 0.007 0.000 ARG D 94 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2952 Ramachandran restraints generated. 1476 Oldfield, 0 Emsley, 1476 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 149 time to evaluate : 1.425 Fit side-chains REVERT: A 43 MET cc_start: 0.4544 (mmp) cc_final: 0.2921 (mtm) REVERT: A 49 LYS cc_start: 0.5289 (mtpp) cc_final: 0.4987 (ttpt) REVERT: A 146 ARG cc_start: 0.7828 (mtt90) cc_final: 0.7328 (ptp-170) REVERT: A 147 THR cc_start: 0.8024 (p) cc_final: 0.7752 (m) REVERT: A 183 ASP cc_start: 0.6893 (m-30) cc_final: 0.6626 (m-30) REVERT: A 190 LYS cc_start: 0.7192 (ttmt) cc_final: 0.6290 (mttt) REVERT: A 271 CYS cc_start: 0.7646 (OUTLIER) cc_final: 0.7253 (p) REVERT: A 275 GLU cc_start: 0.6874 (mm-30) cc_final: 0.6483 (mm-30) REVERT: A 313 GLN cc_start: 0.7224 (OUTLIER) cc_final: 0.6937 (tt0) REVERT: A 324 MET cc_start: 0.7186 (mmp) cc_final: 0.6805 (mmm) REVERT: A 359 GLN cc_start: 0.5619 (mm-40) cc_final: 0.4914 (pm20) REVERT: A 363 GLU cc_start: 0.4857 (OUTLIER) cc_final: 0.4459 (mt-10) REVERT: B 46 MET cc_start: 0.3144 (mmm) cc_final: 0.2562 (tmm) REVERT: B 49 LYS cc_start: 0.7401 (mtpp) cc_final: 0.6430 (mppt) REVERT: B 67 LYS cc_start: 0.7656 (mttm) cc_final: 0.7038 (mtmm) REVERT: B 90 TYR cc_start: 0.7603 (m-80) cc_final: 0.7103 (m-80) REVERT: B 94 ARG cc_start: 0.7301 (mtt180) cc_final: 0.6495 (mtm110) REVERT: B 116 GLU cc_start: 0.6417 (mt-10) cc_final: 0.6054 (mt-10) REVERT: B 271 CYS cc_start: 0.8202 (OUTLIER) cc_final: 0.7698 (p) REVERT: B 282 MET cc_start: 0.7981 (tpp) cc_final: 0.7625 (mmp) REVERT: B 290 LYS cc_start: 0.8014 (tttm) cc_final: 0.7426 (tptt) REVERT: B 327 LYS cc_start: 0.7576 (mttp) cc_final: 0.7174 (mttt) REVERT: B 357 SER cc_start: 0.8005 (m) cc_final: 0.7626 (t) REVERT: B 362 ASP cc_start: 0.6351 (OUTLIER) cc_final: 0.5828 (t0) REVERT: C 46 MET cc_start: 0.4919 (OUTLIER) cc_final: 0.4473 (tpp) REVERT: C 94 ARG cc_start: 0.7475 (mmm160) cc_final: 0.7030 (mtm110) REVERT: C 191 ILE cc_start: 0.8381 (tt) cc_final: 0.8119 (tp) REVERT: C 271 CYS cc_start: 0.8236 (OUTLIER) cc_final: 0.7587 (p) REVERT: C 275 GLU cc_start: 0.7156 (tp30) cc_final: 0.6721 (mt-10) REVERT: C 290 LYS cc_start: 0.7694 (tttm) cc_final: 0.7398 (ttmt) REVERT: C 313 GLN cc_start: 0.7537 (OUTLIER) cc_final: 0.7080 (tp40) REVERT: C 327 LYS cc_start: 0.7198 (mttp) cc_final: 0.6809 (mtmp) REVERT: C 362 ASP cc_start: 0.7078 (t0) cc_final: 0.5996 (m-30) REVERT: C 368 ILE cc_start: 0.6762 (tt) cc_final: 0.6403 (tp) REVERT: D 49 LYS cc_start: 0.6759 (mtpp) cc_final: 0.6249 (mmtm) REVERT: D 50 ASP cc_start: 0.6837 (m-30) cc_final: 0.6584 (p0) REVERT: D 81 MET cc_start: 0.7183 (OUTLIER) cc_final: 0.6953 (mmm) REVERT: D 82 GLU cc_start: 0.6782 (pp20) cc_final: 0.6383 (pp20) REVERT: D 92 GLU cc_start: 0.6627 (tp30) cc_final: 0.6105 (mm-30) REVERT: D 121 ILE cc_start: 0.6381 (mm) cc_final: 0.6085 (mp) REVERT: D 124 GLU cc_start: 0.7000 (mt-10) cc_final: 0.6029 (pt0) REVERT: D 166 GLU cc_start: 0.6111 (mt-10) cc_final: 0.5038 (pt0) REVERT: D 315 GLU cc_start: 0.6407 (mm-30) cc_final: 0.5908 (mp0) REVERT: D 325 LYS cc_start: 0.6702 (mttt) cc_final: 0.6262 (mppt) REVERT: D 352 GLN cc_start: 0.7499 (mm110) cc_final: 0.7152 (mm110) REVERT: D 362 ASP cc_start: 0.6262 (t0) cc_final: 0.5467 (p0) outliers start: 28 outliers final: 14 residues processed: 170 average time/residue: 1.2957 time to fit residues: 238.2147 Evaluate side-chains 169 residues out of total 1264 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 146 time to evaluate : 1.352 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 271 CYS Chi-restraints excluded: chain A residue 312 MET Chi-restraints excluded: chain A residue 313 GLN Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain B residue 24 ASP Chi-restraints excluded: chain B residue 151 VAL Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 319 LEU Chi-restraints excluded: chain B residue 362 ASP Chi-restraints excluded: chain C residue 46 MET Chi-restraints excluded: chain C residue 51 SER Chi-restraints excluded: chain C residue 151 VAL Chi-restraints excluded: chain C residue 271 CYS Chi-restraints excluded: chain C residue 313 GLN Chi-restraints excluded: chain C residue 369 VAL Chi-restraints excluded: chain D residue 81 MET Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 285 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 148 random chunks: chunk 35 optimal weight: 2.9990 chunk 108 optimal weight: 7.9990 chunk 17 optimal weight: 7.9990 chunk 32 optimal weight: 8.9990 chunk 117 optimal weight: 1.9990 chunk 49 optimal weight: 2.9990 chunk 120 optimal weight: 5.9990 chunk 14 optimal weight: 4.9990 chunk 21 optimal weight: 0.7980 chunk 103 optimal weight: 0.9990 chunk 6 optimal weight: 6.9990 overall best weight: 1.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 11 ASN A 120 GLN D 11 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3789 r_free = 0.3789 target = 0.138355 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.127406 restraints weight = 15872.457| |-----------------------------------------------------------------------------| r_work (start): 0.3661 rms_B_bonded: 1.80 r_work: 0.3572 rms_B_bonded: 2.22 restraints_weight: 0.5000 r_work: 0.3453 rms_B_bonded: 3.97 restraints_weight: 0.2500 r_work (final): 0.3453 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7868 moved from start: 0.4942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 12052 Z= 0.236 Angle : 0.598 11.788 16352 Z= 0.291 Chirality : 0.045 0.148 1812 Planarity : 0.005 0.072 2096 Dihedral : 10.137 171.497 1684 Min Nonbonded Distance : 1.885 Molprobity Statistics. All-atom Clashscore : 4.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 2.45 % Allowed : 25.16 % Favored : 72.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.44 (0.22), residues: 1476 helix: 1.06 (0.22), residues: 596 sheet: 0.45 (0.30), residues: 296 loop : -0.49 (0.25), residues: 584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 355 HIS 0.004 0.001 HIS A 160 PHE 0.009 0.001 PHE A 278 TYR 0.016 0.001 TYR A 239 ARG 0.007 0.000 ARG D 94 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4346.17 seconds wall clock time: 78 minutes 36.76 seconds (4716.76 seconds total)