Starting phenix.real_space_refine on Fri Nov 15 11:10:12 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jbf_36144/11_2024/8jbf_36144.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jbf_36144/11_2024/8jbf_36144.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jbf_36144/11_2024/8jbf_36144.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jbf_36144/11_2024/8jbf_36144.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jbf_36144/11_2024/8jbf_36144.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jbf_36144/11_2024/8jbf_36144.cif" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.022 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 37 atoms to isotropic. 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: 4 Type Number sf(0) Gaussians S 58 5.16 5 C 5622 2.51 5 N 1489 2.21 5 O 1615 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 33 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5513/modules/chem_data/mon_lib" Total number of atoms: 8784 Number of models: 1 Model: "" Number of chains: 6 Chain: "B" Number of atoms: 2194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 2194 Classifications: {'peptide': 282} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'PTRANS': 11, 'TRANS': 270} Chain breaks: 1 Unresolved non-hydrogen bonds: 123 Unresolved non-hydrogen angles: 145 Unresolved non-hydrogen dihedrals: 110 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 2, 'PHE:plan': 3, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 67 Chain: "D" Number of atoms: 2542 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2542 Classifications: {'peptide': 338} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 5, 'TRANS': 332} Unresolved non-hydrogen bonds: 57 Unresolved non-hydrogen angles: 69 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 4, 'ARG:plan': 4, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 46 Chain: "E" Number of atoms: 1751 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1751 Classifications: {'peptide': 231} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 10, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 31 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 20 Chain: "G" Number of atoms: 406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 406 Classifications: {'peptide': 57} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 4, 'TRANS': 52} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 34 Unresolved non-hydrogen dihedrals: 26 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 17 Chain: "A" Number of atoms: 58 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 58 Classifications: {'peptide': 8} Link IDs: {'TRANS': 7} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 3 Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 1833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1833 Classifications: {'peptide': 229} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 6, 'TRANS': 222} Chain breaks: 1 Unresolved non-hydrogen bonds: 51 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 4, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 35 Time building chain proxies: 5.59, per 1000 atoms: 0.64 Number of scatterers: 8784 At special positions: 0 Unit cell: (117.42, 116.39, 106.09, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 58 16.00 O 1615 8.00 N 1489 7.00 C 5622 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: 2.31 Conformation dependent library (CDL) restraints added in 1.1 seconds 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2146 Finding SS restraints... Secondary structure from input PDB file: 34 helices and 15 sheets defined 35.3% alpha, 20.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.13 Creating SS restraints... Processing helix chain 'B' and resid 81 through 100 removed outlier: 3.599A pdb=" N ALA B 86 " --> pdb=" O SER B 82 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU B 87 " --> pdb=" O TRP B 83 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER B 89 " --> pdb=" O ILE B 85 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ALA B 91 " --> pdb=" O LEU B 87 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL B 94 " --> pdb=" O LEU B 90 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N VAL B 95 " --> pdb=" O ALA B 91 " (cutoff:3.500A) Processing helix chain 'B' and resid 105 through 112 Processing helix chain 'B' and resid 121 through 137 Processing helix chain 'B' and resid 140 through 145 removed outlier: 3.679A pdb=" N ILE B 144 " --> pdb=" O LEU B 140 " (cutoff:3.500A) Processing helix chain 'B' and resid 156 through 162 removed outlier: 3.649A pdb=" N PHE B 160 " --> pdb=" O ASN B 156 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 186 removed outlier: 3.650A pdb=" N VAL B 169 " --> pdb=" O PRO B 165 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N MET B 176 " --> pdb=" O SER B 172 " (cutoff:3.500A) Processing helix chain 'B' and resid 196 through 220 removed outlier: 3.815A pdb=" N LYS B 201 " --> pdb=" O ALA B 197 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL B 203 " --> pdb=" O ALA B 199 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER B 206 " --> pdb=" O ILE B 202 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TRP B 208 " --> pdb=" O ILE B 204 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU B 214 " --> pdb=" O LEU B 210 " (cutoff:3.500A) Proline residue: B 217 - end of helix Processing helix chain 'B' and resid 240 through 248 removed outlier: 3.938A pdb=" N THR B 246 " --> pdb=" O LYS B 242 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N HIS B 248 " --> pdb=" O HIS B 244 " (cutoff:3.500A) Processing helix chain 'B' and resid 248 through 253 removed outlier: 3.646A pdb=" N ILE B 252 " --> pdb=" O HIS B 248 " (cutoff:3.500A) Processing helix chain 'B' and resid 256 through 276 removed outlier: 3.570A pdb=" N TYR B 267 " --> pdb=" O MET B 263 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N THR B 268 " --> pdb=" O GLY B 264 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N TRP B 275 " --> pdb=" O GLY B 271 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLY B 276 " --> pdb=" O ILE B 272 " (cutoff:3.500A) Processing helix chain 'B' and resid 290 through 295 Processing helix chain 'B' and resid 296 through 307 removed outlier: 3.583A pdb=" N VAL B 305 " --> pdb=" O MET B 301 " (cutoff:3.500A) Processing helix chain 'B' and resid 312 through 324 Processing helix chain 'B' and resid 325 through 332 removed outlier: 3.839A pdb=" N ARG B 330 " --> pdb=" O GLN B 327 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N TRP B 331 " --> pdb=" O LEU B 328 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LYS B 332 " --> pdb=" O ASN B 329 " (cutoff:3.500A) Processing helix chain 'B' and resid 333 through 348 removed outlier: 3.539A pdb=" N ALA B 345 " --> pdb=" O SER B 341 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER B 348 " --> pdb=" O LEU B 344 " (cutoff:3.500A) Processing helix chain 'B' and resid 350 through 360 removed outlier: 3.756A pdb=" N ILE B 354 " --> pdb=" O MET B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 360 through 369 removed outlier: 3.614A pdb=" N ARG B 364 " --> pdb=" O ASN B 360 " (cutoff:3.500A) Processing helix chain 'D' and resid 4 through 24 removed outlier: 3.845A pdb=" N GLU D 10 " --> pdb=" O GLN D 6 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 34 Processing helix chain 'E' and resid 28 through 32 Processing helix chain 'E' and resid 87 through 91 removed outlier: 3.928A pdb=" N THR E 91 " --> pdb=" O SER E 88 " (cutoff:3.500A) Processing helix chain 'E' and resid 220 through 224 removed outlier: 3.802A pdb=" N VAL E 224 " --> pdb=" O ALA E 221 " (cutoff:3.500A) Processing helix chain 'G' and resid 8 through 19 removed outlier: 3.686A pdb=" N LYS G 14 " --> pdb=" O ALA G 10 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU G 15 " --> pdb=" O GLN G 11 " (cutoff:3.500A) Processing helix chain 'G' and resid 29 through 44 removed outlier: 3.731A pdb=" N TYR G 40 " --> pdb=" O ASP G 36 " (cutoff:3.500A) Processing helix chain 'C' and resid 8 through 26 removed outlier: 3.803A pdb=" N LYS C 21 " --> pdb=" O LYS C 17 " (cutoff:3.500A) Processing helix chain 'C' and resid 26 through 32 Processing helix chain 'C' and resid 45 through 50 removed outlier: 3.842A pdb=" N VAL C 50 " --> pdb=" O LYS C 46 " (cutoff:3.500A) Processing helix chain 'C' and resid 210 through 214 removed outlier: 3.677A pdb=" N GLN C 213 " --> pdb=" O LYS C 210 " (cutoff:3.500A) Processing helix chain 'C' and resid 232 through 245 removed outlier: 3.513A pdb=" N ALA C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) Processing helix chain 'C' and resid 260 through 269 removed outlier: 3.819A pdb=" N LYS C 267 " --> pdb=" O LEU C 263 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL C 268 " --> pdb=" O LEU C 264 " (cutoff:3.500A) Processing helix chain 'C' and resid 274 through 279 removed outlier: 4.545A pdb=" N TYR C 278 " --> pdb=" O LYS C 274 " (cutoff:3.500A) Processing helix chain 'C' and resid 280 through 283 removed outlier: 4.213A pdb=" N ALA C 283 " --> pdb=" O PRO C 280 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 280 through 283' Processing helix chain 'C' and resid 298 through 319 removed outlier: 3.694A pdb=" N THR C 302 " --> pdb=" O ASP C 298 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N PHE C 307 " --> pdb=" O ARG C 303 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE C 315 " --> pdb=" O GLU C 311 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER C 316 " --> pdb=" O PHE C 312 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA C 318 " --> pdb=" O ASP C 314 " (cutoff:3.500A) Processing helix chain 'C' and resid 337 through 358 Processing sheet with id=AA1, first strand: chain 'B' and resid 223 through 224 removed outlier: 3.884A pdb=" N VAL B 235 " --> pdb=" O LYS B 223 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 47 through 51 removed outlier: 6.542A pdb=" N ILE D 338 " --> pdb=" O ARG D 48 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N THR D 50 " --> pdb=" O LEU D 336 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N LEU D 336 " --> pdb=" O THR D 50 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 58 through 63 removed outlier: 3.615A pdb=" N ALA D 60 " --> pdb=" O ALA D 73 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N SER D 74 " --> pdb=" O LYS D 78 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS D 78 " --> pdb=" O SER D 74 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N LEU D 79 " --> pdb=" O ALA D 92 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALA D 92 " --> pdb=" O LEU D 79 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N ILE D 81 " --> pdb=" O VAL D 90 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 100 through 105 removed outlier: 6.722A pdb=" N GLY D 115 " --> pdb=" O MET D 101 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N CYS D 103 " --> pdb=" O ALA D 113 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N ALA D 113 " --> pdb=" O CYS D 103 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N TYR D 105 " --> pdb=" O TYR D 111 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N TYR D 111 " --> pdb=" O TYR D 105 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLY D 116 " --> pdb=" O ILE D 120 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ILE D 120 " --> pdb=" O GLY D 116 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG D 137 " --> pdb=" O ILE D 123 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N ASN D 125 " --> pdb=" O VAL D 135 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N VAL D 135 " --> pdb=" O ASN D 125 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 146 through 153 removed outlier: 6.816A pdb=" N GLN D 156 " --> pdb=" O LEU D 152 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ILE D 157 " --> pdb=" O TRP D 169 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 187 through 192 removed outlier: 3.537A pdb=" N GLN D 220 " --> pdb=" O LEU D 210 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N ASP D 212 " --> pdb=" O CYS D 218 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N CYS D 218 " --> pdb=" O ASP D 212 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 229 through 234 removed outlier: 3.546A pdb=" N SER D 245 " --> pdb=" O THR D 249 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N THR D 249 " --> pdb=" O SER D 245 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N CYS D 250 " --> pdb=" O THR D 263 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N THR D 263 " --> pdb=" O CYS D 250 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N LEU D 252 " --> pdb=" O LEU D 261 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN D 259 " --> pdb=" O ASP D 254 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 273 through 278 removed outlier: 3.546A pdb=" N SER D 275 " --> pdb=" O GLY D 288 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY D 306 " --> pdb=" O VAL D 296 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N ASP D 298 " --> pdb=" O ARG D 304 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N ARG D 304 " --> pdb=" O ASP D 298 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 4 through 7 removed outlier: 3.569A pdb=" N VAL E 5 " --> pdb=" O SER E 23 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ARG E 18 " --> pdb=" O MET E 83 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 58 through 60 removed outlier: 6.540A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N TYR E 50 " --> pdb=" O MET E 34 " (cutoff:3.500A) removed outlier: 7.177A pdb=" N MET E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 92 through 94 Processing sheet with id=AB3, first strand: chain 'E' and resid 146 through 148 Processing sheet with id=AB4, first strand: chain 'E' and resid 155 through 160 removed outlier: 3.559A pdb=" N THR E 215 " --> pdb=" O SER E 204 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 194 through 195 removed outlier: 5.704A pdb=" N LEU E 187 " --> pdb=" O LEU E 178 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N LEU E 178 " --> pdb=" O LEU E 187 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ILE E 189 " --> pdb=" O TRP E 176 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 184 through 191 removed outlier: 4.253A pdb=" N VAL C 201 " --> pdb=" O LEU C 38 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N GLY C 40 " --> pdb=" O VAL C 201 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ALA C 220 " --> pdb=" O ARG C 35 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N ILE C 221 " --> pdb=" O ILE C 255 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N PHE C 257 " --> pdb=" O ILE C 221 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N PHE C 223 " --> pdb=" O PHE C 257 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N ASN C 259 " --> pdb=" O PHE C 223 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N VAL C 225 " --> pdb=" O ASN C 259 " (cutoff:3.500A) 355 hydrogen bonds defined for protein. 996 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: 2.38 Time building geometry restraints manager: 2.65 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2782 1.34 - 1.46: 1882 1.46 - 1.57: 4233 1.57 - 1.69: 0 1.69 - 1.81: 87 Bond restraints: 8984 Sorted by residual: bond pdb=" C ASP E 74 " pdb=" N PRO E 75 " ideal model delta sigma weight residual 1.335 1.373 -0.037 1.30e-02 5.92e+03 8.28e+00 bond pdb=" CB CYS D 103 " pdb=" SG CYS D 103 " ideal model delta sigma weight residual 1.808 1.758 0.050 3.30e-02 9.18e+02 2.28e+00 bond pdb=" CB PRO B 259 " pdb=" CG PRO B 259 " ideal model delta sigma weight residual 1.492 1.419 0.073 5.00e-02 4.00e+02 2.12e+00 bond pdb=" N PHE B 78 " pdb=" CA PHE B 78 " ideal model delta sigma weight residual 1.460 1.488 -0.028 1.95e-02 2.63e+03 2.09e+00 bond pdb=" CG1 ILE D 81 " pdb=" CD1 ILE D 81 " ideal model delta sigma weight residual 1.513 1.460 0.053 3.90e-02 6.57e+02 1.82e+00 ... (remaining 8979 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.33: 12111 3.33 - 6.66: 96 6.66 - 9.99: 14 9.99 - 13.32: 1 13.32 - 16.65: 1 Bond angle restraints: 12223 Sorted by residual: angle pdb=" C ASP D 195 " pdb=" N THR D 196 " pdb=" CA THR D 196 " ideal model delta sigma weight residual 121.54 130.05 -8.51 1.91e+00 2.74e-01 1.99e+01 angle pdb=" C GLN B 77 " pdb=" N PHE B 78 " pdb=" CA PHE B 78 " ideal model delta sigma weight residual 124.82 132.59 -7.77 1.78e+00 3.16e-01 1.90e+01 angle pdb=" CA TYR E 235 " pdb=" CB TYR E 235 " pdb=" CG TYR E 235 " ideal model delta sigma weight residual 113.90 106.13 7.77 1.80e+00 3.09e-01 1.86e+01 angle pdb=" N TYR E 235 " pdb=" CA TYR E 235 " pdb=" C TYR E 235 " ideal model delta sigma weight residual 109.81 117.99 -8.18 2.21e+00 2.05e-01 1.37e+01 angle pdb=" C LEU B 147 " pdb=" N HIS B 148 " pdb=" CA HIS B 148 " ideal model delta sigma weight residual 121.54 128.24 -6.70 1.91e+00 2.74e-01 1.23e+01 ... (remaining 12218 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 4842 17.99 - 35.98: 347 35.98 - 53.97: 55 53.97 - 71.96: 6 71.96 - 89.95: 4 Dihedral angle restraints: 5254 sinusoidal: 1926 harmonic: 3328 Sorted by residual: dihedral pdb=" CA HIS B 148 " pdb=" C HIS B 148 " pdb=" N SER B 149 " pdb=" CA SER B 149 " ideal model delta harmonic sigma weight residual -180.00 -126.17 -53.83 0 5.00e+00 4.00e-02 1.16e+02 dihedral pdb=" CA MET B 306 " pdb=" C MET B 306 " pdb=" N THR B 307 " pdb=" CA THR B 307 " ideal model delta harmonic sigma weight residual 180.00 155.41 24.59 0 5.00e+00 4.00e-02 2.42e+01 dihedral pdb=" CA GLN D 75 " pdb=" C GLN D 75 " pdb=" N ASP D 76 " pdb=" CA ASP D 76 " ideal model delta harmonic sigma weight residual 180.00 157.72 22.28 0 5.00e+00 4.00e-02 1.99e+01 ... (remaining 5251 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.062: 1057 0.062 - 0.124: 290 0.124 - 0.185: 40 0.185 - 0.247: 8 0.247 - 0.309: 1 Chirality restraints: 1396 Sorted by residual: chirality pdb=" CA TYR E 235 " pdb=" N TYR E 235 " pdb=" C TYR E 235 " pdb=" CB TYR E 235 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.38e+00 chirality pdb=" CB VAL C 218 " pdb=" CA VAL C 218 " pdb=" CG1 VAL C 218 " pdb=" CG2 VAL C 218 " both_signs ideal model delta sigma weight residual False -2.63 -2.40 -0.23 2.00e-01 2.50e+01 1.31e+00 chirality pdb=" CA PHE B 164 " pdb=" N PHE B 164 " pdb=" C PHE B 164 " pdb=" CB PHE B 164 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.14e+00 ... (remaining 1393 not shown) Planarity restraints: 1546 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR B 92 " 0.015 2.00e-02 2.50e+03 2.10e-02 8.79e+00 pdb=" CG TYR B 92 " -0.048 2.00e-02 2.50e+03 pdb=" CD1 TYR B 92 " 0.027 2.00e-02 2.50e+03 pdb=" CD2 TYR B 92 " 0.008 2.00e-02 2.50e+03 pdb=" CE1 TYR B 92 " -0.012 2.00e-02 2.50e+03 pdb=" CE2 TYR B 92 " 0.007 2.00e-02 2.50e+03 pdb=" CZ TYR B 92 " 0.002 2.00e-02 2.50e+03 pdb=" OH TYR B 92 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C MET B 227 " 0.046 5.00e-02 4.00e+02 7.04e-02 7.93e+00 pdb=" N PRO B 228 " -0.122 5.00e-02 4.00e+02 pdb=" CA PRO B 228 " 0.036 5.00e-02 4.00e+02 pdb=" CD PRO B 228 " 0.039 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR E 235 " -0.047 5.00e-02 4.00e+02 7.03e-02 7.92e+00 pdb=" N PRO E 236 " 0.122 5.00e-02 4.00e+02 pdb=" CA PRO E 236 " -0.035 5.00e-02 4.00e+02 pdb=" CD PRO E 236 " -0.040 5.00e-02 4.00e+02 ... (remaining 1543 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 1295 2.75 - 3.29: 7880 3.29 - 3.83: 14744 3.83 - 4.36: 18062 4.36 - 4.90: 30997 Nonbonded interactions: 72978 Sorted by model distance: nonbonded pdb=" OG SER D 245 " pdb=" OD1 ASP D 247 " model vdw 2.214 3.040 nonbonded pdb=" OH TYR B 92 " pdb=" O LEU B 339 " model vdw 2.224 3.040 nonbonded pdb=" OG1 THR D 274 " pdb=" O VAL D 315 " model vdw 2.296 3.040 nonbonded pdb=" O VAL C 29 " pdb=" OG1 THR C 33 " model vdw 2.303 3.040 nonbonded pdb=" O SER D 67 " pdb=" OG SER D 67 " model vdw 2.307 3.040 ... (remaining 72973 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 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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: 0.970 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.060 Construct map_model_manager: 0.000 Extract box with map and model: 0.390 Check model and map are aligned: 0.060 Set scattering table: 0.110 Process input model: 22.770 Find NCS groups from input model: 0.090 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:11.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 36.400 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7424 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 : 0.007 0.073 8984 Z= 0.466 Angle : 0.864 16.646 12223 Z= 0.465 Chirality : 0.058 0.309 1396 Planarity : 0.007 0.070 1546 Dihedral : 12.834 89.951 3108 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 4.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.68 % Favored : 94.32 % Rotamer: Outliers : 0.22 % Allowed : 5.26 % Favored : 94.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -5.19 (0.18), residues: 1126 helix: -4.74 (0.09), residues: 378 sheet: -2.56 (0.28), residues: 257 loop : -2.62 (0.23), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP E 47 HIS 0.008 0.002 HIS C 324 PHE 0.023 0.002 PHE D 151 TYR 0.048 0.003 TYR B 92 ARG 0.008 0.001 ARG C 209 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 225 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 223 time to evaluate : 1.012 Fit side-chains revert: symmetry clash REVERT: B 129 PHE cc_start: 0.7010 (t80) cc_final: 0.6801 (t80) REVERT: B 153 PHE cc_start: 0.7989 (m-80) cc_final: 0.7754 (m-80) REVERT: B 210 LEU cc_start: 0.7914 (mt) cc_final: 0.7629 (mt) REVERT: B 245 PHE cc_start: 0.7890 (t80) cc_final: 0.7609 (t80) REVERT: B 294 LYS cc_start: 0.8144 (mtpt) cc_final: 0.7922 (mtpt) REVERT: D 14 LEU cc_start: 0.8262 (mt) cc_final: 0.8056 (mp) REVERT: D 17 GLN cc_start: 0.7847 (tm-30) cc_final: 0.7561 (tm-30) REVERT: D 189 SER cc_start: 0.8294 (t) cc_final: 0.8065 (p) REVERT: D 196 THR cc_start: 0.8491 (t) cc_final: 0.8154 (m) REVERT: D 322 ASP cc_start: 0.7078 (m-30) cc_final: 0.6875 (m-30) REVERT: E 4 LEU cc_start: 0.7598 (mt) cc_final: 0.7330 (mt) REVERT: E 67 ARG cc_start: 0.8803 (mtm110) cc_final: 0.8580 (mtp180) REVERT: E 79 LEU cc_start: 0.7733 (tp) cc_final: 0.7409 (tp) REVERT: E 83 MET cc_start: 0.8080 (mtt) cc_final: 0.7872 (mtt) REVERT: E 93 MET cc_start: 0.7655 (ttp) cc_final: 0.7424 (ttp) REVERT: E 99 SER cc_start: 0.8172 (m) cc_final: 0.7901 (p) REVERT: E 166 LEU cc_start: 0.8393 (tp) cc_final: 0.8055 (tt) REVERT: E 194 ASN cc_start: 0.8796 (m-40) cc_final: 0.8557 (m110) REVERT: C 8 GLU cc_start: 0.6470 (tp30) cc_final: 0.6229 (tp30) REVERT: C 17 LYS cc_start: 0.7873 (mtmt) cc_final: 0.7490 (mtmt) REVERT: C 46 LYS cc_start: 0.7601 (ttpp) cc_final: 0.7195 (tttt) REVERT: C 195 ASN cc_start: 0.7575 (m-40) cc_final: 0.7305 (m-40) REVERT: C 200 ASP cc_start: 0.7088 (t0) cc_final: 0.6770 (t0) REVERT: C 251 THR cc_start: 0.7973 (m) cc_final: 0.7729 (m) REVERT: C 267 LYS cc_start: 0.8169 (ttmm) cc_final: 0.7909 (ttmt) REVERT: C 340 ARG cc_start: 0.7886 (tpp-160) cc_final: 0.7566 (mtp85) REVERT: C 356 ARG cc_start: 0.7042 (mtm110) cc_final: 0.6786 (mtm180) outliers start: 2 outliers final: 0 residues processed: 225 average time/residue: 1.0109 time to fit residues: 246.0579 Evaluate side-chains 206 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 206 time to evaluate : 1.014 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 93 optimal weight: 0.7980 chunk 84 optimal weight: 7.9990 chunk 46 optimal weight: 2.9990 chunk 28 optimal weight: 0.0970 chunk 56 optimal weight: 0.0970 chunk 44 optimal weight: 0.9990 chunk 87 optimal weight: 1.9990 chunk 33 optimal weight: 0.9990 chunk 52 optimal weight: 0.8980 chunk 64 optimal weight: 1.9990 chunk 100 optimal weight: 0.6980 overall best weight: 0.5176 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 113 HIS B 142 ASN D 32 GLN D 176 GLN D 220 GLN D 239 ASN D 340 ASN E 3 GLN E 142 GLN E 179 GLN C 28 GLN ** C 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 238 ASN C 245 ASN C 246 ASN C 338 ASN C 354 ASN C 359 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7395 moved from start: 0.1498 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8984 Z= 0.211 Angle : 0.599 9.956 12223 Z= 0.318 Chirality : 0.044 0.233 1396 Planarity : 0.005 0.060 1546 Dihedral : 5.222 43.344 1236 Min Nonbonded Distance : 2.502 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 2.52 % Allowed : 10.20 % Favored : 87.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -3.64 (0.21), residues: 1126 helix: -2.77 (0.20), residues: 386 sheet: -2.11 (0.28), residues: 261 loop : -2.07 (0.25), residues: 479 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 47 HIS 0.005 0.001 HIS C 197 PHE 0.013 0.001 PHE B 367 TYR 0.039 0.002 TYR E 235 ARG 0.007 0.000 ARG D 49 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 251 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 228 time to evaluate : 1.116 Fit side-chains REVERT: B 130 SER cc_start: 0.7970 (p) cc_final: 0.7726 (p) REVERT: B 210 LEU cc_start: 0.8095 (mt) cc_final: 0.7842 (mt) REVERT: B 268 THR cc_start: 0.8227 (p) cc_final: 0.8006 (t) REVERT: B 294 LYS cc_start: 0.8055 (mtpt) cc_final: 0.7823 (mtpt) REVERT: B 296 LYS cc_start: 0.8021 (ttpt) cc_final: 0.7642 (ttpp) REVERT: B 341 SER cc_start: 0.8422 (p) cc_final: 0.8176 (p) REVERT: D 14 LEU cc_start: 0.7982 (mt) cc_final: 0.7707 (mp) REVERT: D 22 ARG cc_start: 0.8045 (mtt180) cc_final: 0.7804 (mtt180) REVERT: D 37 ILE cc_start: 0.8381 (OUTLIER) cc_final: 0.8109 (mt) REVERT: D 44 GLN cc_start: 0.6913 (mt0) cc_final: 0.6200 (mt0) REVERT: D 46 ARG cc_start: 0.6852 (mpp-170) cc_final: 0.6520 (mpp-170) REVERT: D 196 THR cc_start: 0.8419 (t) cc_final: 0.8218 (t) REVERT: E 4 LEU cc_start: 0.7554 (mt) cc_final: 0.7241 (mt) REVERT: E 59 TYR cc_start: 0.6976 (m-10) cc_final: 0.6731 (m-10) REVERT: E 67 ARG cc_start: 0.8821 (mtm110) cc_final: 0.8530 (mtp180) REVERT: E 83 MET cc_start: 0.8129 (mtt) cc_final: 0.7902 (mtt) REVERT: E 93 MET cc_start: 0.7670 (ttp) cc_final: 0.7449 (ttp) REVERT: E 166 LEU cc_start: 0.8237 (tp) cc_final: 0.7908 (tt) REVERT: E 173 TYR cc_start: 0.8255 (m-10) cc_final: 0.7807 (m-80) REVERT: E 190 TYR cc_start: 0.8251 (p90) cc_final: 0.8010 (p90) REVERT: C 17 LYS cc_start: 0.7774 (mtmt) cc_final: 0.7536 (mtmt) REVERT: C 192 ASP cc_start: 0.7483 (m-30) cc_final: 0.7217 (m-30) REVERT: C 267 LYS cc_start: 0.8210 (ttmm) cc_final: 0.7921 (ttmt) outliers start: 23 outliers final: 8 residues processed: 236 average time/residue: 0.9918 time to fit residues: 252.9900 Evaluate side-chains 207 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 198 time to evaluate : 1.059 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 37 ILE Chi-restraints excluded: chain D residue 86 THR Chi-restraints excluded: chain D residue 217 MET Chi-restraints excluded: chain D residue 334 SER Chi-restraints excluded: chain E residue 23 SER Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain C residue 218 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 56 optimal weight: 0.8980 chunk 31 optimal weight: 1.9990 chunk 83 optimal weight: 2.9990 chunk 68 optimal weight: 0.8980 chunk 27 optimal weight: 1.9990 chunk 100 optimal weight: 2.9990 chunk 109 optimal weight: 0.9990 chunk 89 optimal weight: 0.9980 chunk 34 optimal weight: 1.9990 chunk 81 optimal weight: 4.9990 chunk 99 optimal weight: 0.6980 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN B 161 GLN D 75 GLN D 220 GLN D 239 ASN E 167 HIS ** C 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 216 ASN C 238 ASN C 245 ASN C 246 ASN C 352 GLN C 354 ASN C 359 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7416 moved from start: 0.1868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 8984 Z= 0.297 Angle : 0.604 9.455 12223 Z= 0.317 Chirality : 0.045 0.235 1396 Planarity : 0.005 0.056 1546 Dihedral : 5.057 42.257 1236 Min Nonbonded Distance : 2.527 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.17 % Favored : 95.83 % Rotamer: Outliers : 3.40 % Allowed : 13.05 % Favored : 83.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.66 (0.23), residues: 1126 helix: -1.45 (0.25), residues: 382 sheet: -1.85 (0.29), residues: 246 loop : -1.83 (0.25), residues: 498 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP E 47 HIS 0.009 0.002 HIS E 167 PHE 0.021 0.002 PHE B 245 TYR 0.036 0.002 TYR B 315 ARG 0.010 0.001 ARG D 49 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 242 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 211 time to evaluate : 0.986 Fit side-chains REVERT: B 210 LEU cc_start: 0.8145 (mt) cc_final: 0.7899 (mt) REVERT: B 294 LYS cc_start: 0.8090 (mtpt) cc_final: 0.7843 (mtpt) REVERT: D 37 ILE cc_start: 0.8476 (OUTLIER) cc_final: 0.8263 (mt) REVERT: D 46 ARG cc_start: 0.6842 (mpp-170) cc_final: 0.6537 (mpp-170) REVERT: D 160 SER cc_start: 0.8365 (OUTLIER) cc_final: 0.8135 (p) REVERT: E 59 TYR cc_start: 0.7131 (m-10) cc_final: 0.6882 (m-10) REVERT: E 67 ARG cc_start: 0.8789 (mtm110) cc_final: 0.8470 (mtp180) REVERT: E 83 MET cc_start: 0.8140 (mtt) cc_final: 0.7870 (mtt) REVERT: E 166 LEU cc_start: 0.8368 (tp) cc_final: 0.8015 (tt) REVERT: E 173 TYR cc_start: 0.8288 (m-10) cc_final: 0.7689 (m-80) REVERT: E 192 MET cc_start: 0.7806 (ttp) cc_final: 0.7598 (tmm) REVERT: C 17 LYS cc_start: 0.7762 (mtmt) cc_final: 0.7541 (mtmt) REVERT: C 267 LYS cc_start: 0.8223 (ttmm) cc_final: 0.7975 (ttmt) REVERT: C 314 ASP cc_start: 0.6875 (m-30) cc_final: 0.6388 (m-30) REVERT: C 352 GLN cc_start: 0.8258 (OUTLIER) cc_final: 0.7257 (mp-120) outliers start: 31 outliers final: 16 residues processed: 228 average time/residue: 1.0011 time to fit residues: 246.5807 Evaluate side-chains 225 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 206 time to evaluate : 1.009 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 125 VAL Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain D residue 37 ILE Chi-restraints excluded: chain D residue 86 THR Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 217 MET Chi-restraints excluded: chain D residue 262 MET Chi-restraints excluded: chain D residue 334 SER Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain C residue 18 MET Chi-restraints excluded: chain C residue 218 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 277 ASP Chi-restraints excluded: chain C residue 325 ILE Chi-restraints excluded: chain C residue 352 GLN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 75 optimal weight: 1.9990 chunk 52 optimal weight: 2.9990 chunk 11 optimal weight: 0.5980 chunk 48 optimal weight: 0.8980 chunk 67 optimal weight: 0.8980 chunk 101 optimal weight: 0.8980 chunk 107 optimal weight: 0.5980 chunk 96 optimal weight: 0.9980 chunk 28 optimal weight: 2.9990 chunk 89 optimal weight: 0.5980 chunk 60 optimal weight: 0.7980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN D 220 GLN D 230 ASN D 239 ASN ** C 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 216 ASN C 238 ASN C 245 ASN C 352 GLN C 354 ASN C 359 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7408 moved from start: 0.2093 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 8984 Z= 0.244 Angle : 0.577 9.155 12223 Z= 0.302 Chirality : 0.045 0.230 1396 Planarity : 0.004 0.054 1546 Dihedral : 4.895 41.165 1236 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 6.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.00 % Favored : 96.00 % Rotamer: Outliers : 3.29 % Allowed : 15.35 % Favored : 81.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.17 (0.23), residues: 1126 helix: -0.82 (0.26), residues: 382 sheet: -1.74 (0.29), residues: 257 loop : -1.63 (0.26), residues: 487 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP E 47 HIS 0.003 0.001 HIS D 142 PHE 0.013 0.001 PHE D 151 TYR 0.034 0.002 TYR B 315 ARG 0.007 0.000 ARG D 219 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 245 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 215 time to evaluate : 0.963 Fit side-chains REVERT: B 98 VAL cc_start: 0.7222 (m) cc_final: 0.6906 (p) REVERT: B 210 LEU cc_start: 0.8157 (mt) cc_final: 0.7899 (mt) REVERT: B 294 LYS cc_start: 0.8126 (mtpt) cc_final: 0.7836 (mtpt) REVERT: D 37 ILE cc_start: 0.8557 (OUTLIER) cc_final: 0.8347 (mt) REVERT: D 46 ARG cc_start: 0.6824 (mpp-170) cc_final: 0.6537 (mpp-170) REVERT: D 322 ASP cc_start: 0.7157 (m-30) cc_final: 0.6898 (m-30) REVERT: E 59 TYR cc_start: 0.7130 (m-10) cc_final: 0.6908 (m-10) REVERT: E 67 ARG cc_start: 0.8776 (mtm110) cc_final: 0.8452 (mtp180) REVERT: E 83 MET cc_start: 0.8126 (mtt) cc_final: 0.7897 (mtt) REVERT: E 166 LEU cc_start: 0.8357 (tp) cc_final: 0.8001 (tt) REVERT: E 173 TYR cc_start: 0.8254 (m-10) cc_final: 0.7686 (m-80) REVERT: C 17 LYS cc_start: 0.7751 (mtmt) cc_final: 0.7509 (mtmt) REVERT: C 241 ASP cc_start: 0.7930 (t0) cc_final: 0.7216 (t0) REVERT: C 245 ASN cc_start: 0.7966 (m-40) cc_final: 0.7742 (m-40) REVERT: C 267 LYS cc_start: 0.8230 (ttmm) cc_final: 0.7996 (ttmt) REVERT: C 314 ASP cc_start: 0.6844 (m-30) cc_final: 0.6404 (m-30) outliers start: 30 outliers final: 15 residues processed: 229 average time/residue: 0.9839 time to fit residues: 243.6612 Evaluate side-chains 223 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 207 time to evaluate : 1.042 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 125 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain D residue 37 ILE Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 86 THR Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 217 MET Chi-restraints excluded: chain D residue 262 MET Chi-restraints excluded: chain D residue 334 SER Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain C residue 18 MET Chi-restraints excluded: chain C residue 218 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 325 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 1 optimal weight: 0.5980 chunk 79 optimal weight: 1.9990 chunk 44 optimal weight: 2.9990 chunk 91 optimal weight: 0.6980 chunk 74 optimal weight: 0.8980 chunk 0 optimal weight: 0.5980 chunk 54 optimal weight: 0.9990 chunk 96 optimal weight: 2.9990 chunk 27 optimal weight: 1.9990 chunk 36 optimal weight: 0.8980 chunk 21 optimal weight: 2.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN D 220 GLN D 239 ASN C 204 GLN C 238 ASN C 354 ASN C 359 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7409 moved from start: 0.2248 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 8984 Z= 0.257 Angle : 0.576 8.601 12223 Z= 0.300 Chirality : 0.045 0.217 1396 Planarity : 0.004 0.054 1546 Dihedral : 4.821 40.685 1236 Min Nonbonded Distance : 2.513 Molprobity Statistics. All-atom Clashscore : 6.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.09 % Favored : 95.91 % Rotamer: Outliers : 2.85 % Allowed : 16.45 % Favored : 80.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.24), residues: 1126 helix: -0.46 (0.27), residues: 384 sheet: -1.56 (0.29), residues: 258 loop : -1.44 (0.27), residues: 484 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 47 HIS 0.004 0.001 HIS D 142 PHE 0.013 0.001 PHE D 151 TYR 0.036 0.002 TYR B 315 ARG 0.007 0.000 ARG D 219 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 206 time to evaluate : 0.998 Fit side-chains REVERT: B 129 PHE cc_start: 0.6993 (t80) cc_final: 0.6772 (t80) REVERT: B 210 LEU cc_start: 0.8149 (mt) cc_final: 0.7905 (mt) REVERT: B 294 LYS cc_start: 0.8046 (mtpt) cc_final: 0.7760 (mtpt) REVERT: B 296 LYS cc_start: 0.7982 (ttpt) cc_final: 0.7644 (ttpp) REVERT: D 37 ILE cc_start: 0.8593 (OUTLIER) cc_final: 0.8368 (mt) REVERT: D 46 ARG cc_start: 0.6816 (mpp-170) cc_final: 0.6555 (mpp-170) REVERT: D 322 ASP cc_start: 0.7171 (m-30) cc_final: 0.6935 (m-30) REVERT: E 67 ARG cc_start: 0.8780 (mtm110) cc_final: 0.8454 (mtp180) REVERT: E 83 MET cc_start: 0.8089 (mtt) cc_final: 0.7820 (mtt) REVERT: E 166 LEU cc_start: 0.8287 (tp) cc_final: 0.7959 (tt) REVERT: C 17 LYS cc_start: 0.7749 (mtmt) cc_final: 0.7501 (mtmt) REVERT: C 241 ASP cc_start: 0.7969 (t0) cc_final: 0.7326 (t0) REVERT: C 266 GLU cc_start: 0.7386 (pp20) cc_final: 0.6962 (pp20) REVERT: C 267 LYS cc_start: 0.8245 (ttmm) cc_final: 0.7838 (ttmt) REVERT: C 314 ASP cc_start: 0.6872 (m-30) cc_final: 0.6449 (m-30) outliers start: 26 outliers final: 18 residues processed: 221 average time/residue: 0.9927 time to fit residues: 236.9709 Evaluate side-chains 225 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 206 time to evaluate : 0.968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain D residue 37 ILE Chi-restraints excluded: chain D residue 38 ASP Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 86 THR Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 207 SER Chi-restraints excluded: chain D residue 217 MET Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 262 MET Chi-restraints excluded: chain D residue 334 SER Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain C residue 218 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 277 ASP Chi-restraints excluded: chain C residue 325 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 62 optimal weight: 2.9990 chunk 26 optimal weight: 0.9990 chunk 107 optimal weight: 0.9990 chunk 89 optimal weight: 0.6980 chunk 49 optimal weight: 3.9990 chunk 8 optimal weight: 0.9980 chunk 35 optimal weight: 1.9990 chunk 56 optimal weight: 0.6980 chunk 103 optimal weight: 0.5980 chunk 12 optimal weight: 0.5980 chunk 61 optimal weight: 1.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN D 239 ASN C 238 ASN C 354 ASN C 359 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7408 moved from start: 0.2376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 8984 Z= 0.255 Angle : 0.583 8.623 12223 Z= 0.304 Chirality : 0.045 0.211 1396 Planarity : 0.004 0.052 1546 Dihedral : 4.803 39.599 1236 Min Nonbonded Distance : 2.515 Molprobity Statistics. All-atom Clashscore : 7.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.82 % Favored : 96.18 % Rotamer: Outliers : 2.96 % Allowed : 17.65 % Favored : 79.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.58 (0.24), residues: 1126 helix: -0.26 (0.27), residues: 386 sheet: -1.40 (0.29), residues: 256 loop : -1.37 (0.27), residues: 484 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 47 HIS 0.004 0.001 HIS D 142 PHE 0.013 0.001 PHE D 151 TYR 0.036 0.002 TYR B 315 ARG 0.008 0.001 ARG D 219 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 211 time to evaluate : 1.001 Fit side-chains REVERT: B 210 LEU cc_start: 0.8153 (mt) cc_final: 0.7929 (mt) REVERT: B 294 LYS cc_start: 0.8062 (mtpt) cc_final: 0.7855 (mtpt) REVERT: B 296 LYS cc_start: 0.7945 (ttpt) cc_final: 0.7620 (ttpp) REVERT: D 37 ILE cc_start: 0.8577 (OUTLIER) cc_final: 0.8356 (mt) REVERT: D 46 ARG cc_start: 0.6799 (mpp-170) cc_final: 0.6543 (mpp-170) REVERT: D 322 ASP cc_start: 0.7175 (m-30) cc_final: 0.6937 (m-30) REVERT: E 67 ARG cc_start: 0.8780 (mtm110) cc_final: 0.8451 (mtp180) REVERT: E 83 MET cc_start: 0.8039 (mtt) cc_final: 0.7835 (mtt) REVERT: E 166 LEU cc_start: 0.8421 (tp) cc_final: 0.8060 (tt) REVERT: E 192 MET cc_start: 0.7798 (ttp) cc_final: 0.7593 (tmm) REVERT: C 17 LYS cc_start: 0.7695 (mtmt) cc_final: 0.7427 (mtmt) REVERT: C 241 ASP cc_start: 0.7995 (t0) cc_final: 0.7554 (t0) REVERT: C 266 GLU cc_start: 0.7407 (pp20) cc_final: 0.6986 (pp20) REVERT: C 267 LYS cc_start: 0.8244 (ttmm) cc_final: 0.7839 (ttmt) REVERT: C 314 ASP cc_start: 0.6904 (m-30) cc_final: 0.6479 (m-30) outliers start: 27 outliers final: 19 residues processed: 228 average time/residue: 1.0145 time to fit residues: 250.0777 Evaluate side-chains 226 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 206 time to evaluate : 1.008 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain D residue 37 ILE Chi-restraints excluded: chain D residue 38 ASP Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 86 THR Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 207 SER Chi-restraints excluded: chain D residue 217 MET Chi-restraints excluded: chain D residue 262 MET Chi-restraints excluded: chain D residue 334 SER Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain C residue 218 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 277 ASP Chi-restraints excluded: chain C residue 325 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 78 optimal weight: 0.5980 chunk 60 optimal weight: 1.9990 chunk 90 optimal weight: 0.9990 chunk 59 optimal weight: 0.7980 chunk 106 optimal weight: 0.5980 chunk 66 optimal weight: 1.9990 chunk 65 optimal weight: 0.8980 chunk 49 optimal weight: 3.9990 chunk 42 optimal weight: 0.9980 chunk 63 optimal weight: 2.9990 chunk 32 optimal weight: 1.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN D 32 GLN D 239 ASN C 238 ASN C 354 ASN C 359 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7410 moved from start: 0.2461 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 8984 Z= 0.269 Angle : 0.589 8.626 12223 Z= 0.309 Chirality : 0.046 0.207 1396 Planarity : 0.005 0.054 1546 Dihedral : 4.825 39.302 1236 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 7.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 2.85 % Allowed : 18.86 % Favored : 78.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.36 (0.24), residues: 1126 helix: -0.02 (0.27), residues: 387 sheet: -1.31 (0.30), residues: 256 loop : -1.28 (0.27), residues: 483 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP E 47 HIS 0.005 0.001 HIS D 142 PHE 0.013 0.002 PHE D 151 TYR 0.037 0.002 TYR B 315 ARG 0.013 0.001 ARG C 32 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 215 time to evaluate : 0.929 Fit side-chains REVERT: B 210 LEU cc_start: 0.8203 (mt) cc_final: 0.7956 (mt) REVERT: B 294 LYS cc_start: 0.8015 (mtpt) cc_final: 0.7744 (mtpt) REVERT: D 46 ARG cc_start: 0.6796 (mpp-170) cc_final: 0.6566 (mpp-170) REVERT: D 147 SER cc_start: 0.7986 (m) cc_final: 0.7733 (p) REVERT: D 322 ASP cc_start: 0.7178 (m-30) cc_final: 0.6934 (m-30) REVERT: E 67 ARG cc_start: 0.8778 (mtm110) cc_final: 0.8448 (mtp180) REVERT: E 83 MET cc_start: 0.8040 (mtt) cc_final: 0.7834 (mtt) REVERT: E 166 LEU cc_start: 0.8414 (tp) cc_final: 0.8066 (tt) REVERT: E 192 MET cc_start: 0.7805 (ttp) cc_final: 0.7603 (tmm) REVERT: C 17 LYS cc_start: 0.7642 (mtmt) cc_final: 0.7438 (mtmt) REVERT: C 46 LYS cc_start: 0.7656 (ttmt) cc_final: 0.7296 (tttt) REVERT: C 200 ASP cc_start: 0.7182 (t0) cc_final: 0.6843 (t0) REVERT: C 241 ASP cc_start: 0.7959 (t0) cc_final: 0.7546 (t0) REVERT: C 266 GLU cc_start: 0.7422 (pp20) cc_final: 0.7003 (pp20) REVERT: C 267 LYS cc_start: 0.8246 (ttmm) cc_final: 0.7838 (ttmt) REVERT: C 314 ASP cc_start: 0.6916 (m-30) cc_final: 0.6419 (m-30) outliers start: 26 outliers final: 20 residues processed: 231 average time/residue: 0.9871 time to fit residues: 246.3459 Evaluate side-chains 231 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 211 time to evaluate : 1.068 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain D residue 37 ILE Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 86 THR Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 207 SER Chi-restraints excluded: chain D residue 217 MET Chi-restraints excluded: chain D residue 262 MET Chi-restraints excluded: chain D residue 334 SER Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain C residue 218 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 277 ASP Chi-restraints excluded: chain C residue 325 ILE Chi-restraints excluded: chain C residue 335 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 21 optimal weight: 0.7980 chunk 20 optimal weight: 2.9990 chunk 68 optimal weight: 0.9980 chunk 72 optimal weight: 1.9990 chunk 52 optimal weight: 0.9980 chunk 9 optimal weight: 0.5980 chunk 84 optimal weight: 9.9990 chunk 97 optimal weight: 1.9990 chunk 102 optimal weight: 0.3980 chunk 93 optimal weight: 0.8980 chunk 99 optimal weight: 2.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN D 32 GLN D 220 GLN D 239 ASN C 238 ASN C 354 ASN C 359 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7406 moved from start: 0.2557 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 8984 Z= 0.262 Angle : 0.592 8.640 12223 Z= 0.309 Chirality : 0.045 0.205 1396 Planarity : 0.004 0.052 1546 Dihedral : 4.772 35.575 1236 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 7.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.91 % Favored : 96.09 % Rotamer: Outliers : 2.74 % Allowed : 20.50 % Favored : 76.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.22 (0.25), residues: 1126 helix: 0.06 (0.27), residues: 389 sheet: -1.23 (0.30), residues: 256 loop : -1.17 (0.28), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 47 HIS 0.005 0.001 HIS D 142 PHE 0.013 0.001 PHE D 151 TYR 0.037 0.002 TYR B 315 ARG 0.010 0.001 ARG C 32 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 210 time to evaluate : 1.034 Fit side-chains REVERT: B 147 LEU cc_start: 0.6003 (OUTLIER) cc_final: 0.5496 (mt) REVERT: B 210 LEU cc_start: 0.8170 (mt) cc_final: 0.7939 (mt) REVERT: D 34 THR cc_start: 0.8224 (m) cc_final: 0.7917 (p) REVERT: D 46 ARG cc_start: 0.6782 (mpp-170) cc_final: 0.6554 (mpp-170) REVERT: D 147 SER cc_start: 0.7976 (m) cc_final: 0.7747 (p) REVERT: D 322 ASP cc_start: 0.7185 (m-30) cc_final: 0.6938 (m-30) REVERT: E 59 TYR cc_start: 0.7215 (m-10) cc_final: 0.6970 (m-10) REVERT: E 67 ARG cc_start: 0.8783 (mtm110) cc_final: 0.8438 (mtp180) REVERT: E 83 MET cc_start: 0.8030 (mtt) cc_final: 0.7789 (mtt) REVERT: E 166 LEU cc_start: 0.8412 (tp) cc_final: 0.8062 (tt) REVERT: C 17 LYS cc_start: 0.7617 (mtmt) cc_final: 0.7395 (mtmt) REVERT: C 46 LYS cc_start: 0.7647 (ttmt) cc_final: 0.7308 (tttt) REVERT: C 200 ASP cc_start: 0.7176 (t0) cc_final: 0.6838 (t0) REVERT: C 241 ASP cc_start: 0.7923 (t0) cc_final: 0.7552 (t0) REVERT: C 266 GLU cc_start: 0.7418 (pp20) cc_final: 0.7014 (pp20) REVERT: C 267 LYS cc_start: 0.8236 (ttmm) cc_final: 0.7835 (ttmt) REVERT: C 314 ASP cc_start: 0.6931 (m-30) cc_final: 0.6413 (m-30) outliers start: 25 outliers final: 20 residues processed: 225 average time/residue: 0.9934 time to fit residues: 241.3234 Evaluate side-chains 231 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 210 time to evaluate : 1.000 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 300 MET Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 86 THR Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 207 SER Chi-restraints excluded: chain D residue 217 MET Chi-restraints excluded: chain D residue 262 MET Chi-restraints excluded: chain D residue 334 SER Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain C residue 218 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 277 ASP Chi-restraints excluded: chain C residue 325 ILE Chi-restraints excluded: chain C residue 335 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 102 optimal weight: 1.9990 chunk 60 optimal weight: 0.7980 chunk 43 optimal weight: 0.6980 chunk 78 optimal weight: 0.7980 chunk 30 optimal weight: 0.6980 chunk 90 optimal weight: 1.9990 chunk 94 optimal weight: 1.9990 chunk 99 optimal weight: 0.5980 chunk 65 optimal weight: 0.7980 chunk 105 optimal weight: 8.9990 chunk 64 optimal weight: 0.5980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN D 32 GLN D 220 GLN D 239 ASN C 22 GLN C 216 ASN C 238 ASN C 354 ASN C 359 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7400 moved from start: 0.2615 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 8984 Z= 0.250 Angle : 0.598 8.564 12223 Z= 0.311 Chirality : 0.045 0.198 1396 Planarity : 0.004 0.052 1546 Dihedral : 4.737 34.501 1236 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 7.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.82 % Favored : 96.18 % Rotamer: Outliers : 2.30 % Allowed : 21.27 % Favored : 76.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.13 (0.25), residues: 1126 helix: 0.18 (0.27), residues: 389 sheet: -1.17 (0.30), residues: 256 loop : -1.17 (0.28), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 151 HIS 0.004 0.001 HIS D 142 PHE 0.013 0.001 PHE D 151 TYR 0.037 0.002 TYR B 315 ARG 0.009 0.001 ARG D 49 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 212 time to evaluate : 1.021 Fit side-chains REVERT: B 147 LEU cc_start: 0.5825 (OUTLIER) cc_final: 0.5262 (mt) REVERT: B 210 LEU cc_start: 0.8166 (mt) cc_final: 0.7943 (mt) REVERT: B 294 LYS cc_start: 0.7942 (mtpt) cc_final: 0.7711 (mmmm) REVERT: B 296 LYS cc_start: 0.7929 (ttpt) cc_final: 0.7580 (ttpp) REVERT: D 34 THR cc_start: 0.8222 (m) cc_final: 0.7952 (p) REVERT: D 46 ARG cc_start: 0.6821 (mpp-170) cc_final: 0.6568 (mpp-170) REVERT: D 147 SER cc_start: 0.7978 (m) cc_final: 0.7617 (p) REVERT: D 322 ASP cc_start: 0.7173 (m-30) cc_final: 0.6923 (m-30) REVERT: E 67 ARG cc_start: 0.8778 (mtm110) cc_final: 0.8446 (mtp180) REVERT: E 83 MET cc_start: 0.8097 (mtt) cc_final: 0.7838 (mtt) REVERT: E 166 LEU cc_start: 0.8347 (tp) cc_final: 0.8028 (tt) REVERT: C 17 LYS cc_start: 0.7605 (mtmt) cc_final: 0.7388 (mtmt) REVERT: C 46 LYS cc_start: 0.7669 (ttmt) cc_final: 0.7312 (tttt) REVERT: C 200 ASP cc_start: 0.7177 (t0) cc_final: 0.6831 (t0) REVERT: C 241 ASP cc_start: 0.7917 (t0) cc_final: 0.7592 (t0) REVERT: C 266 GLU cc_start: 0.7417 (pp20) cc_final: 0.7037 (pp20) REVERT: C 267 LYS cc_start: 0.8241 (ttmm) cc_final: 0.7832 (ttmt) REVERT: C 314 ASP cc_start: 0.6926 (m-30) cc_final: 0.6422 (m-30) outliers start: 21 outliers final: 18 residues processed: 223 average time/residue: 1.0662 time to fit residues: 256.0261 Evaluate side-chains 230 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 211 time to evaluate : 1.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 181 VAL Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain D residue 86 THR Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 207 SER Chi-restraints excluded: chain D residue 217 MET Chi-restraints excluded: chain D residue 239 ASN Chi-restraints excluded: chain D residue 262 MET Chi-restraints excluded: chain D residue 334 SER Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain C residue 218 VAL Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 325 ILE Chi-restraints excluded: chain C residue 335 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 50 optimal weight: 0.0270 chunk 73 optimal weight: 3.9990 chunk 110 optimal weight: 0.9990 chunk 101 optimal weight: 0.9990 chunk 88 optimal weight: 0.2980 chunk 9 optimal weight: 0.6980 chunk 68 optimal weight: 0.6980 chunk 53 optimal weight: 0.9990 chunk 69 optimal weight: 0.8980 chunk 93 optimal weight: 0.9990 chunk 26 optimal weight: 0.9980 overall best weight: 0.5238 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN D 32 GLN D 220 GLN D 239 ASN C 238 ASN C 245 ASN C 354 ASN C 359 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7387 moved from start: 0.2733 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 8984 Z= 0.210 Angle : 0.582 8.193 12223 Z= 0.302 Chirality : 0.044 0.186 1396 Planarity : 0.004 0.052 1546 Dihedral : 4.622 32.846 1236 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 7.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 2.52 % Allowed : 21.38 % Favored : 76.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -0.94 (0.25), residues: 1126 helix: 0.41 (0.27), residues: 389 sheet: -1.01 (0.31), residues: 251 loop : -1.16 (0.28), residues: 486 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 151 HIS 0.004 0.001 HIS C 324 PHE 0.012 0.001 PHE D 151 TYR 0.035 0.001 TYR B 315 ARG 0.009 0.001 ARG D 49 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2252 Ramachandran restraints generated. 1126 Oldfield, 0 Emsley, 1126 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 216 time to evaluate : 1.001 Fit side-chains REVERT: B 147 LEU cc_start: 0.5451 (OUTLIER) cc_final: 0.5014 (mp) REVERT: B 210 LEU cc_start: 0.8169 (mt) cc_final: 0.7924 (mt) REVERT: B 294 LYS cc_start: 0.7931 (mtpt) cc_final: 0.7658 (mmmm) REVERT: B 296 LYS cc_start: 0.7933 (ttpt) cc_final: 0.7562 (ttpp) REVERT: D 46 ARG cc_start: 0.6780 (mpp-170) cc_final: 0.6533 (mpp-170) REVERT: D 70 LEU cc_start: 0.8555 (OUTLIER) cc_final: 0.8252 (pt) REVERT: D 86 THR cc_start: 0.8107 (OUTLIER) cc_final: 0.7856 (p) REVERT: D 147 SER cc_start: 0.7947 (m) cc_final: 0.7612 (p) REVERT: D 228 ASP cc_start: 0.7298 (p0) cc_final: 0.6859 (p0) REVERT: D 322 ASP cc_start: 0.7167 (m-30) cc_final: 0.6929 (m-30) REVERT: E 59 TYR cc_start: 0.7212 (m-10) cc_final: 0.6981 (m-10) REVERT: E 67 ARG cc_start: 0.8755 (mtm110) cc_final: 0.8453 (mtp180) REVERT: E 83 MET cc_start: 0.8107 (mtt) cc_final: 0.7880 (mtt) REVERT: E 166 LEU cc_start: 0.8329 (tp) cc_final: 0.8032 (tt) REVERT: C 17 LYS cc_start: 0.7564 (mtmt) cc_final: 0.7349 (mtmt) REVERT: C 46 LYS cc_start: 0.7666 (ttmt) cc_final: 0.7324 (tttt) REVERT: C 200 ASP cc_start: 0.7170 (t0) cc_final: 0.6871 (t0) REVERT: C 241 ASP cc_start: 0.7839 (t0) cc_final: 0.7589 (t0) REVERT: C 266 GLU cc_start: 0.7430 (pp20) cc_final: 0.7006 (pp20) REVERT: C 267 LYS cc_start: 0.8240 (ttmm) cc_final: 0.7791 (ttmt) REVERT: C 314 ASP cc_start: 0.6907 (m-30) cc_final: 0.6429 (m-30) outliers start: 23 outliers final: 17 residues processed: 227 average time/residue: 1.0057 time to fit residues: 246.4921 Evaluate side-chains 232 residues out of total 981 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 212 time to evaluate : 1.005 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 302 ILE Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 86 THR Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 207 SER Chi-restraints excluded: chain D residue 217 MET Chi-restraints excluded: chain D residue 249 THR Chi-restraints excluded: chain D residue 262 MET Chi-restraints excluded: chain D residue 334 SER Chi-restraints excluded: chain E residue 118 THR Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain C residue 218 VAL Chi-restraints excluded: chain C residue 243 ILE Chi-restraints excluded: chain C residue 251 THR Chi-restraints excluded: chain C residue 325 ILE Chi-restraints excluded: chain C residue 335 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 81 optimal weight: 0.0970 chunk 13 optimal weight: 0.4980 chunk 24 optimal weight: 1.9990 chunk 88 optimal weight: 0.3980 chunk 36 optimal weight: 0.1980 chunk 90 optimal weight: 1.9990 chunk 11 optimal weight: 0.7980 chunk 16 optimal weight: 0.7980 chunk 77 optimal weight: 0.0170 chunk 5 optimal weight: 1.9990 chunk 63 optimal weight: 1.9990 overall best weight: 0.2416 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN D 220 GLN D 230 ASN E 77 ASN C 238 ASN C 354 ASN C 359 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.126386 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.113670 restraints weight = 12880.055| |-----------------------------------------------------------------------------| r_work (start): 0.3468 rms_B_bonded: 1.85 r_work: 0.3369 rms_B_bonded: 2.22 restraints_weight: 0.5000 r_work: 0.3227 rms_B_bonded: 3.96 restraints_weight: 0.2500 r_work (final): 0.3227 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7618 moved from start: 0.2948 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 8984 Z= 0.154 Angle : 0.562 7.883 12223 Z= 0.291 Chirality : 0.043 0.184 1396 Planarity : 0.004 0.053 1546 Dihedral : 4.419 30.657 1236 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 8.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.09 % Favored : 95.91 % Rotamer: Outliers : 1.86 % Allowed : 22.70 % Favored : 75.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -0.75 (0.25), residues: 1126 helix: 0.68 (0.28), residues: 387 sheet: -0.96 (0.30), residues: 263 loop : -1.11 (0.29), residues: 476 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 63 HIS 0.003 0.001 HIS C 324 PHE 0.011 0.001 PHE D 234 TYR 0.035 0.001 TYR B 315 ARG 0.009 0.001 ARG D 49 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4100.67 seconds wall clock time: 73 minutes 55.56 seconds (4435.56 seconds total)