Starting phenix.real_space_refine on Fri Aug 22 23:30:31 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8ihh_35444/08_2025/8ihh_35444.cif Found real_map, /net/cci-nas-00/data/ceres_data/8ihh_35444/08_2025/8ihh_35444.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.06 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8ihh_35444/08_2025/8ihh_35444.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8ihh_35444/08_2025/8ihh_35444.map" model { file = "/net/cci-nas-00/data/ceres_data/8ihh_35444/08_2025/8ihh_35444.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8ihh_35444/08_2025/8ihh_35444.cif" } resolution = 3.06 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.075 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: 4 Type Number sf(0) Gaussians S 58 5.16 5 C 5545 2.51 5 N 1473 2.21 5 O 1594 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 32 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 8670 Number of models: 1 Model: "" Number of chains: 6 Chain: "R" Number of atoms: 2381 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2381 Classifications: {'peptide': 292} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 10, 'TRANS': 281} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLN:plan1': 2} Unresolved non-hydrogen planarities: 8 Chain: "A" Number of atoms: 1698 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1698 Classifications: {'peptide': 218} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 1, 'TRANS': 216} Chain breaks: 2 Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 72 Unresolved non-hydrogen dihedrals: 56 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 2, 'ARG:plan': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 23 Chain: "B" Number of atoms: 2480 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2480 Classifications: {'peptide': 339} Incomplete info: {'truncation_to_alanine': 35} Link IDs: {'PTRANS': 5, 'TRANS': 333} Unresolved non-hydrogen bonds: 126 Unresolved non-hydrogen angles: 152 Unresolved non-hydrogen dihedrals: 100 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLU:plan': 5, 'ASP:plan': 5, 'GLN:plan1': 5, 'ARG:plan': 6, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 88 Chain: "C" Number of atoms: 376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 376 Classifications: {'peptide': 56} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PTRANS': 4, 'TRANS': 51} Unresolved non-hydrogen bonds: 57 Unresolved non-hydrogen angles: 64 Unresolved non-hydrogen dihedrals: 50 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 2, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "S" Number of atoms: 1709 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1709 Classifications: {'peptide': 226} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 10, 'TRANS': 215} Chain breaks: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "R" Number of atoms: 26 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 26 Unusual residues: {'NAG': 1, 'P8A': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 2.00, per 1000 atoms: 0.23 Number of scatterers: 8670 At special positions: 0 Unit cell: (88.11, 117.81, 136.62, 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 1594 8.00 N 1473 7.00 C 5545 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS R 18 " - pdb=" SG CYS R 183 " distance=2.04 Simple disulfide: pdb=" SG CYS R 19 " - pdb=" SG CYS R 266 " distance=2.03 Simple disulfide: pdb=" SG CYS R 100 " - pdb=" SG CYS R 177 " distance=2.03 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 Links applied NAG-ASN " NAG R 601 " - " ASN R 17 " Time building additional restraints: 0.49 Conformation dependent library (CDL) restraints added in 361.8 milliseconds Enol-peptide restraints added in 476.8 nanoseconds 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2118 Finding SS restraints... Secondary structure from input PDB file: 30 helices and 15 sheets defined 35.9% alpha, 20.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.18 Creating SS restraints... Processing helix chain 'R' and resid 23 through 27 Processing helix chain 'R' and resid 29 through 55 removed outlier: 3.602A pdb=" N PHE R 54 " --> pdb=" O TRP R 50 " (cutoff:3.500A) Processing helix chain 'R' and resid 60 through 79 removed outlier: 3.742A pdb=" N PHE R 65 " --> pdb=" O SER R 61 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU R 66 " --> pdb=" O SER R 62 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N CYS R 79 " --> pdb=" O LEU R 75 " (cutoff:3.500A) Processing helix chain 'R' and resid 79 through 89 Processing helix chain 'R' and resid 97 through 130 removed outlier: 4.939A pdb=" N VAL R 121 " --> pdb=" O PHE R 117 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 139 removed outlier: 3.836A pdb=" N ILE R 139 " --> pdb=" O LEU R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 140 through 160 removed outlier: 3.627A pdb=" N THR R 159 " --> pdb=" O THR R 155 " (cutoff:3.500A) Processing helix chain 'R' and resid 161 through 163 No H-bonds generated for 'chain 'R' and resid 161 through 163' Processing helix chain 'R' and resid 187 through 196 removed outlier: 3.734A pdb=" N ALA R 191 " --> pdb=" O GLN R 187 " (cutoff:3.500A) Processing helix chain 'R' and resid 197 through 218 removed outlier: 3.519A pdb=" N GLY R 202 " --> pdb=" O PHE R 198 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE R 212 " --> pdb=" O SER R 208 " (cutoff:3.500A) Processing helix chain 'R' and resid 223 through 261 removed outlier: 3.657A pdb=" N THR R 231 " --> pdb=" O LYS R 227 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ALA R 237 " --> pdb=" O ILE R 233 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL R 241 " --> pdb=" O ALA R 237 " (cutoff:3.500A) Proline residue: R 246 - end of helix removed outlier: 3.584A pdb=" N HIS R 259 " --> pdb=" O PHE R 255 " (cutoff:3.500A) Processing helix chain 'R' and resid 269 through 281 removed outlier: 3.647A pdb=" N LEU R 274 " --> pdb=" O ARG R 270 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N SER R 281 " --> pdb=" O PHE R 277 " (cutoff:3.500A) Processing helix chain 'R' and resid 282 through 284 No H-bonds generated for 'chain 'R' and resid 282 through 284' Processing helix chain 'R' and resid 285 through 290 Processing helix chain 'A' and resid 7 through 32 removed outlier: 3.547A pdb=" N GLU A 14 " --> pdb=" O LYS A 10 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASN A 22 " --> pdb=" O MET A 18 " (cutoff:3.500A) Processing helix chain 'A' and resid 45 through 54 removed outlier: 3.583A pdb=" N LYS A 51 " --> pdb=" O SER A 47 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 212 removed outlier: 4.296A pdb=" N TRP A 211 " --> pdb=" O GLU A 207 " (cutoff:3.500A) Processing helix chain 'A' and resid 213 through 216 Processing helix chain 'A' and resid 228 through 230 No H-bonds generated for 'chain 'A' and resid 228 through 230' Processing helix chain 'A' and resid 241 through 255 Processing helix chain 'A' and resid 270 through 278 Processing helix chain 'A' and resid 282 through 286 Processing helix chain 'A' and resid 295 through 310 removed outlier: 3.843A pdb=" N LEU A 310 " --> pdb=" O GLN A 306 " (cutoff:3.500A) Processing helix chain 'A' and resid 330 through 352 removed outlier: 3.694A pdb=" N VAL A 342 " --> pdb=" O ALA A 338 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASP A 350 " --> pdb=" O ASN A 346 " (cutoff:3.500A) Processing helix chain 'B' and resid 3 through 25 Processing helix chain 'B' and resid 29 through 34 Processing helix chain 'C' and resid 9 through 24 removed outlier: 3.609A pdb=" N MET C 21 " --> pdb=" O GLU C 17 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 44 removed outlier: 3.647A pdb=" N ASP C 36 " --> pdb=" O LYS C 32 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU C 37 " --> pdb=" O ALA C 33 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 32 Processing helix chain 'S' and resid 74 through 76 No H-bonds generated for 'chain 'S' and resid 74 through 76' Processing sheet with id=AA1, first strand: chain 'R' and resid 11 through 12 removed outlier: 3.972A pdb=" N ILE R 182 " --> pdb=" O CYS R 19 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'R' and resid 169 through 171 Processing sheet with id=AA3, first strand: chain 'A' and resid 185 through 190 removed outlier: 3.547A pdb=" N PHE A 189 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N VAL A 34 " --> pdb=" O LYS A 197 " (cutoff:3.500A) removed outlier: 7.606A pdb=" N PHE A 199 " --> pdb=" O VAL A 34 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N LEU A 36 " --> pdb=" O PHE A 199 " (cutoff:3.500A) removed outlier: 9.245A pdb=" N ALA A 220 " --> pdb=" O GLU A 33 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N LYS A 35 " --> pdb=" O ALA A 220 " (cutoff:3.500A) removed outlier: 7.859A pdb=" N ILE A 222 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N LEU A 37 " --> pdb=" O ILE A 222 " (cutoff:3.500A) removed outlier: 7.468A pdb=" N CYS A 224 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N LEU A 39 " --> pdb=" O CYS A 224 " (cutoff:3.500A) removed outlier: 8.495A pdb=" N ALA A 226 " --> pdb=" O LEU A 39 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N ILE A 221 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 7.084A pdb=" N PHE A 267 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N PHE A 223 " --> pdb=" O PHE A 267 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N ASN A 269 " --> pdb=" O PHE A 223 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N VAL A 225 " --> pdb=" O ASN A 269 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 47 through 51 removed outlier: 6.484A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.567A pdb=" N ALA B 60 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.858A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.233A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N GLY B 116 " --> pdb=" O ILE B 120 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ILE B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 146 through 151 removed outlier: 3.564A pdb=" N CYS B 148 " --> pdb=" O SER B 160 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILE B 157 " --> pdb=" O TRP B 169 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 187 through 192 removed outlier: 7.000A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N PHE B 199 " --> pdb=" O TRP B 211 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N SER B 207 " --> pdb=" O ALA B 203 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.593A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N ILE B 232 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ALA B 242 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N PHE B 234 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N ALA B 240 " --> pdb=" O PHE B 234 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.644A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLY B 306 " --> pdb=" O VAL B 296 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'S' and resid 6 through 7 removed outlier: 3.718A pdb=" N SER S 7 " --> pdb=" O SER S 23 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'S' and resid 58 through 60 Processing sheet with id=AB4, first strand: chain 'S' and resid 45 through 46 removed outlier: 3.503A pdb=" N ALA S 92 " --> pdb=" O LEU S 117 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'S' and resid 156 through 160 Processing sheet with id=AB6, first strand: chain 'S' and resid 194 through 195 removed outlier: 5.372A pdb=" N LEU S 187 " --> pdb=" O LEU S 178 " (cutoff:3.500A) removed outlier: 6.227A pdb=" N LEU S 178 " --> pdb=" O LEU S 187 " (cutoff:3.500A) 390 hydrogen bonds defined for protein. 1095 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: 1.18 Time building geometry restraints manager: 0.68 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 2795 1.35 - 1.48: 2326 1.48 - 1.60: 3663 1.60 - 1.73: 0 1.73 - 1.86: 81 Bond restraints: 8865 Sorted by residual: bond pdb=" O P8A R 602 " pdb=" C7 P8A R 602 " ideal model delta sigma weight residual 1.256 1.307 -0.051 2.00e-02 2.50e+03 6.57e+00 bond pdb=" C7 P8A R 602 " pdb=" O1 P8A R 602 " ideal model delta sigma weight residual 1.259 1.222 0.037 2.00e-02 2.50e+03 3.40e+00 bond pdb=" C6 P8A R 602 " pdb=" C7 P8A R 602 " ideal model delta sigma weight residual 1.513 1.477 0.036 2.00e-02 2.50e+03 3.30e+00 bond pdb=" CA PHE R 255 " pdb=" C PHE R 255 " ideal model delta sigma weight residual 1.523 1.499 0.024 1.35e-02 5.49e+03 3.26e+00 bond pdb=" CB CYS R 18 " pdb=" SG CYS R 18 " ideal model delta sigma weight residual 1.808 1.860 -0.052 3.30e-02 9.18e+02 2.44e+00 ... (remaining 8860 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.02: 11897 2.02 - 4.04: 119 4.04 - 6.06: 18 6.06 - 8.08: 4 8.08 - 10.10: 1 Bond angle restraints: 12039 Sorted by residual: angle pdb=" N ILE B 270 " pdb=" CA ILE B 270 " pdb=" C ILE B 270 " ideal model delta sigma weight residual 113.10 108.53 4.57 9.70e-01 1.06e+00 2.22e+01 angle pdb=" CA CYS R 183 " pdb=" CB CYS R 183 " pdb=" SG CYS R 183 " ideal model delta sigma weight residual 114.40 122.34 -7.94 2.30e+00 1.89e-01 1.19e+01 angle pdb=" CB MET R 285 " pdb=" CG MET R 285 " pdb=" SD MET R 285 " ideal model delta sigma weight residual 112.70 122.80 -10.10 3.00e+00 1.11e-01 1.13e+01 angle pdb=" N CYS R 183 " pdb=" CA CYS R 183 " pdb=" C CYS R 183 " ideal model delta sigma weight residual 108.79 113.54 -4.75 1.53e+00 4.27e-01 9.62e+00 angle pdb=" N MET R 167 " pdb=" CA MET R 167 " pdb=" C MET R 167 " ideal model delta sigma weight residual 109.81 116.23 -6.42 2.21e+00 2.05e-01 8.44e+00 ... (remaining 12034 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.66: 4995 32.66 - 65.31: 192 65.31 - 97.97: 11 97.97 - 130.63: 0 130.63 - 163.29: 1 Dihedral angle restraints: 5199 sinusoidal: 1923 harmonic: 3276 Sorted by residual: dihedral pdb=" CB CYS R 100 " pdb=" SG CYS R 100 " pdb=" SG CYS R 177 " pdb=" CB CYS R 177 " ideal model delta sinusoidal sigma weight residual -86.00 -146.12 60.12 1 1.00e+01 1.00e-02 4.82e+01 dihedral pdb=" CA PHE R 117 " pdb=" C PHE R 117 " pdb=" N LEU R 118 " pdb=" CA LEU R 118 " ideal model delta harmonic sigma weight residual 180.00 154.95 25.05 0 5.00e+00 4.00e-02 2.51e+01 dihedral pdb=" CB CYS R 18 " pdb=" SG CYS R 18 " pdb=" SG CYS R 183 " pdb=" CB CYS R 183 " ideal model delta sinusoidal sigma weight residual 93.00 51.47 41.53 1 1.00e+01 1.00e-02 2.41e+01 ... (remaining 5196 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.035: 938 0.035 - 0.070: 315 0.070 - 0.105: 87 0.105 - 0.140: 35 0.140 - 0.175: 2 Chirality restraints: 1377 Sorted by residual: chirality pdb=" CA CYS R 183 " pdb=" N CYS R 183 " pdb=" C CYS R 183 " pdb=" CB CYS R 183 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.65e-01 chirality pdb=" CA TYR S 235 " pdb=" N TYR S 235 " pdb=" C TYR S 235 " pdb=" CB TYR S 235 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.32e-01 chirality pdb=" CA ILE B 232 " pdb=" N ILE B 232 " pdb=" C ILE B 232 " pdb=" CB ILE B 232 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.01e-01 ... (remaining 1374 not shown) Planarity restraints: 1524 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO R 31 " 0.042 5.00e-02 4.00e+02 6.31e-02 6.38e+00 pdb=" N PRO R 32 " -0.109 5.00e-02 4.00e+02 pdb=" CA PRO R 32 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO R 32 " 0.036 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA THR B 87 " 0.009 2.00e-02 2.50e+03 1.84e-02 3.39e+00 pdb=" C THR B 87 " -0.032 2.00e-02 2.50e+03 pdb=" O THR B 87 " 0.012 2.00e-02 2.50e+03 pdb=" N ASN B 88 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C TYR S 235 " -0.026 5.00e-02 4.00e+02 3.99e-02 2.55e+00 pdb=" N PRO S 236 " 0.069 5.00e-02 4.00e+02 pdb=" CA PRO S 236 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRO S 236 " -0.023 5.00e-02 4.00e+02 ... (remaining 1521 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.71: 285 2.71 - 3.26: 8403 3.26 - 3.81: 13570 3.81 - 4.35: 17725 4.35 - 4.90: 30656 Nonbonded interactions: 70639 Sorted by model distance: nonbonded pdb=" OG SER B 331 " pdb=" OD1 ASP B 333 " model vdw 2.165 3.040 nonbonded pdb=" OG1 THR B 34 " pdb=" O LEU B 300 " model vdw 2.233 3.040 nonbonded pdb=" OG SER R 62 " pdb=" OD2 ASP R 124 " model vdw 2.233 3.040 nonbonded pdb=" NH1 ARG A 15 " pdb=" O VAL B 90 " model vdw 2.248 3.120 nonbonded pdb=" O ILE B 58 " pdb=" OG SER B 316 " model vdw 2.253 3.040 ... (remaining 70634 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: 0.500 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.010 Extract box with map and model: 0.080 Check model and map are aligned: 0.020 Set scattering table: 0.020 Process input model: 7.530 Find NCS groups from input model: 0.060 Set up NCS constraints: 0.010 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:1.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 9.430 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7902 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 8869 Z= 0.127 Angle : 0.535 10.103 12048 Z= 0.292 Chirality : 0.040 0.175 1377 Planarity : 0.004 0.063 1523 Dihedral : 16.534 163.285 3072 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 6.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.68 % Favored : 96.32 % Rotamer: Outliers : 0.22 % Allowed : 24.44 % Favored : 75.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.71 (0.25), residues: 1115 helix: 0.06 (0.27), residues: 355 sheet: -0.01 (0.32), residues: 271 loop : -1.06 (0.27), residues: 489 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 251 TYR 0.019 0.001 TYR S 235 PHE 0.010 0.001 PHE B 151 TRP 0.013 0.001 TRP S 47 HIS 0.001 0.000 HIS B 183 Details of bonding type rmsd covalent geometry : bond 0.00257 ( 8865) covalent geometry : angle 0.53108 (12039) SS BOND : bond 0.00779 ( 3) SS BOND : angle 2.50129 ( 6) hydrogen bonds : bond 0.25134 ( 390) hydrogen bonds : angle 8.09708 ( 1095) link_NAG-ASN : bond 0.00041 ( 1) link_NAG-ASN : angle 2.51348 ( 3) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 129 time to evaluate : 0.272 Fit side-chains REVERT: R 50 TRP cc_start: 0.5776 (t60) cc_final: 0.5245 (t-100) REVERT: R 106 MET cc_start: 0.7405 (tpt) cc_final: 0.7200 (tpp) outliers start: 2 outliers final: 1 residues processed: 129 average time/residue: 0.0820 time to fit residues: 14.4996 Evaluate side-chains 120 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 119 time to evaluate : 0.215 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 169 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 108 optimal weight: 6.9990 chunk 49 optimal weight: 5.9990 chunk 97 optimal weight: 3.9990 chunk 53 optimal weight: 2.9990 chunk 5 optimal weight: 9.9990 chunk 33 optimal weight: 8.9990 chunk 65 optimal weight: 3.9990 chunk 62 optimal weight: 0.7980 chunk 51 optimal weight: 9.9990 chunk 100 optimal weight: 5.9990 chunk 106 optimal weight: 1.9990 overall best weight: 2.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 110 ASN A 306 GLN B 220 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3987 r_free = 0.3987 target = 0.159406 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3573 r_free = 0.3573 target = 0.120768 restraints weight = 11191.211| |-----------------------------------------------------------------------------| r_work (start): 0.3538 rms_B_bonded: 2.71 r_work: 0.3359 rms_B_bonded: 3.33 restraints_weight: 0.5000 r_work (final): 0.3359 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7879 moved from start: 0.1242 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.034 8869 Z= 0.201 Angle : 0.594 7.844 12048 Z= 0.316 Chirality : 0.044 0.235 1377 Planarity : 0.005 0.053 1523 Dihedral : 6.818 149.979 1241 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 5.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.30 % Favored : 95.70 % Rotamer: Outliers : 3.33 % Allowed : 23.11 % Favored : 73.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.34 (0.25), residues: 1115 helix: 0.83 (0.27), residues: 370 sheet: -0.12 (0.31), residues: 274 loop : -1.07 (0.27), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG R 251 TYR 0.033 0.002 TYR S 235 PHE 0.013 0.002 PHE B 151 TRP 0.019 0.002 TRP S 47 HIS 0.005 0.001 HIS B 225 Details of bonding type rmsd covalent geometry : bond 0.00472 ( 8865) covalent geometry : angle 0.59201 (12039) SS BOND : bond 0.01206 ( 3) SS BOND : angle 1.68785 ( 6) hydrogen bonds : bond 0.05341 ( 390) hydrogen bonds : angle 5.19165 ( 1095) link_NAG-ASN : bond 0.00130 ( 1) link_NAG-ASN : angle 2.61419 ( 3) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 129 time to evaluate : 0.263 Fit side-chains REVERT: R 192 MET cc_start: 0.8008 (ttp) cc_final: 0.7736 (ttm) REVERT: R 219 GLN cc_start: 0.7450 (mp10) cc_final: 0.7139 (mp10) REVERT: B 35 ASN cc_start: 0.7726 (t0) cc_final: 0.7238 (p0) REVERT: S 6 GLU cc_start: 0.8955 (OUTLIER) cc_final: 0.8186 (pt0) REVERT: S 38 ARG cc_start: 0.8710 (ptt180) cc_final: 0.8478 (ptt180) outliers start: 30 outliers final: 18 residues processed: 151 average time/residue: 0.0738 time to fit residues: 15.2325 Evaluate side-chains 139 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 120 time to evaluate : 0.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 19 CYS Chi-restraints excluded: chain R residue 24 ASP Chi-restraints excluded: chain R residue 77 ILE Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 195 LEU Chi-restraints excluded: chain R residue 288 MET Chi-restraints excluded: chain A residue 48 THR Chi-restraints excluded: chain A residue 49 ILE Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 261 LEU Chi-restraints excluded: chain S residue 6 GLU Chi-restraints excluded: chain S residue 172 THR Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 186 GLN Chi-restraints excluded: chain S residue 193 SER Chi-restraints excluded: chain S residue 233 LEU Chi-restraints excluded: chain S residue 237 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 11 optimal weight: 0.7980 chunk 16 optimal weight: 0.9990 chunk 7 optimal weight: 6.9990 chunk 42 optimal weight: 6.9990 chunk 6 optimal weight: 7.9990 chunk 83 optimal weight: 0.6980 chunk 8 optimal weight: 2.9990 chunk 67 optimal weight: 5.9990 chunk 14 optimal weight: 6.9990 chunk 92 optimal weight: 3.9990 chunk 15 optimal weight: 1.9990 overall best weight: 1.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 189 HIS B 220 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4001 r_free = 0.4001 target = 0.160766 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3608 r_free = 0.3608 target = 0.124025 restraints weight = 11103.915| |-----------------------------------------------------------------------------| r_work (start): 0.3582 rms_B_bonded: 2.46 r_work: 0.3406 rms_B_bonded: 3.09 restraints_weight: 0.5000 r_work: 0.3260 rms_B_bonded: 4.98 restraints_weight: 0.2500 r_work (final): 0.3260 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7952 moved from start: 0.1495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 8869 Z= 0.135 Angle : 0.530 8.224 12048 Z= 0.279 Chirality : 0.042 0.211 1377 Planarity : 0.004 0.046 1523 Dihedral : 6.331 143.709 1239 Min Nonbonded Distance : 2.583 Molprobity Statistics. All-atom Clashscore : 4.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 3.44 % Allowed : 23.22 % Favored : 73.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.11 (0.25), residues: 1115 helix: 1.19 (0.27), residues: 372 sheet: -0.14 (0.30), residues: 274 loop : -1.01 (0.27), residues: 469 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG B 251 TYR 0.030 0.001 TYR S 235 PHE 0.012 0.001 PHE B 151 TRP 0.017 0.001 TRP B 82 HIS 0.003 0.001 HIS B 225 Details of bonding type rmsd covalent geometry : bond 0.00312 ( 8865) covalent geometry : angle 0.52741 (12039) SS BOND : bond 0.00665 ( 3) SS BOND : angle 1.45667 ( 6) hydrogen bonds : bond 0.04425 ( 390) hydrogen bonds : angle 4.67750 ( 1095) link_NAG-ASN : bond 0.00045 ( 1) link_NAG-ASN : angle 2.59137 ( 3) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 129 time to evaluate : 0.210 Fit side-chains REVERT: R 192 MET cc_start: 0.8080 (ttp) cc_final: 0.7849 (ttm) REVERT: R 219 GLN cc_start: 0.7528 (mp10) cc_final: 0.7201 (mp10) REVERT: B 35 ASN cc_start: 0.7662 (t0) cc_final: 0.7213 (p0) REVERT: S 6 GLU cc_start: 0.8953 (OUTLIER) cc_final: 0.8258 (pt0) REVERT: S 93 MET cc_start: 0.8758 (ttt) cc_final: 0.8486 (ttm) REVERT: S 244 LYS cc_start: 0.8429 (OUTLIER) cc_final: 0.8001 (ttmm) outliers start: 31 outliers final: 17 residues processed: 150 average time/residue: 0.0808 time to fit residues: 16.4613 Evaluate side-chains 142 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 123 time to evaluate : 0.290 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 19 CYS Chi-restraints excluded: chain R residue 24 ASP Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 195 LEU Chi-restraints excluded: chain A residue 49 ILE Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 261 LEU Chi-restraints excluded: chain B residue 269 ILE Chi-restraints excluded: chain S residue 6 GLU Chi-restraints excluded: chain S residue 91 THR Chi-restraints excluded: chain S residue 172 THR Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 193 SER Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 233 LEU Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain S residue 244 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 16 optimal weight: 0.8980 chunk 37 optimal weight: 8.9990 chunk 96 optimal weight: 10.0000 chunk 79 optimal weight: 8.9990 chunk 61 optimal weight: 5.9990 chunk 94 optimal weight: 4.9990 chunk 1 optimal weight: 0.5980 chunk 100 optimal weight: 7.9990 chunk 39 optimal weight: 9.9990 chunk 69 optimal weight: 0.9980 chunk 9 optimal weight: 2.9990 overall best weight: 2.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 88 ASN B 220 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3998 r_free = 0.3998 target = 0.158385 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.122755 restraints weight = 11076.010| |-----------------------------------------------------------------------------| r_work (start): 0.3602 rms_B_bonded: 2.36 r_work: 0.3437 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.3295 rms_B_bonded: 4.76 restraints_weight: 0.2500 r_work (final): 0.3295 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7987 moved from start: 0.1727 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 8869 Z= 0.160 Angle : 0.549 10.136 12048 Z= 0.286 Chirality : 0.043 0.222 1377 Planarity : 0.004 0.046 1523 Dihedral : 6.345 145.032 1239 Min Nonbonded Distance : 2.515 Molprobity Statistics. All-atom Clashscore : 5.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 3.89 % Allowed : 23.78 % Favored : 72.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.04 (0.25), residues: 1115 helix: 1.36 (0.27), residues: 371 sheet: -0.15 (0.31), residues: 271 loop : -1.04 (0.27), residues: 473 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG S 98 TYR 0.030 0.001 TYR S 235 PHE 0.011 0.001 PHE B 151 TRP 0.015 0.001 TRP S 47 HIS 0.005 0.001 HIS B 225 Details of bonding type rmsd covalent geometry : bond 0.00378 ( 8865) covalent geometry : angle 0.54646 (12039) SS BOND : bond 0.00697 ( 3) SS BOND : angle 1.43245 ( 6) hydrogen bonds : bond 0.04190 ( 390) hydrogen bonds : angle 4.52713 ( 1095) link_NAG-ASN : bond 0.00179 ( 1) link_NAG-ASN : angle 2.40645 ( 3) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 127 time to evaluate : 0.217 Fit side-chains REVERT: R 33 VAL cc_start: 0.7509 (t) cc_final: 0.7157 (p) REVERT: R 192 MET cc_start: 0.8115 (ttp) cc_final: 0.7822 (ttm) REVERT: R 219 GLN cc_start: 0.7650 (mp10) cc_final: 0.7289 (mp10) REVERT: A 20 ASP cc_start: 0.8725 (OUTLIER) cc_final: 0.8334 (m-30) REVERT: B 34 THR cc_start: 0.8873 (p) cc_final: 0.8593 (t) REVERT: B 35 ASN cc_start: 0.7669 (t0) cc_final: 0.7236 (p0) REVERT: S 6 GLU cc_start: 0.8958 (OUTLIER) cc_final: 0.8213 (pt0) REVERT: S 13 GLN cc_start: 0.7758 (pm20) cc_final: 0.7278 (pp30) REVERT: S 38 ARG cc_start: 0.8715 (ptt180) cc_final: 0.8403 (ptt180) REVERT: S 93 MET cc_start: 0.8723 (ttt) cc_final: 0.8490 (ttm) REVERT: S 202 ARG cc_start: 0.8066 (mtm-85) cc_final: 0.7689 (mtm110) REVERT: S 235 TYR cc_start: 0.7218 (OUTLIER) cc_final: 0.6778 (t80) outliers start: 35 outliers final: 27 residues processed: 153 average time/residue: 0.0735 time to fit residues: 15.5014 Evaluate side-chains 154 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 124 time to evaluate : 0.326 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 19 CYS Chi-restraints excluded: chain R residue 24 ASP Chi-restraints excluded: chain R residue 40 PHE Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain R residue 77 ILE Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 167 MET Chi-restraints excluded: chain R residue 195 LEU Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 49 ILE Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 351 CYS Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 261 LEU Chi-restraints excluded: chain B residue 269 ILE Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain S residue 6 GLU Chi-restraints excluded: chain S residue 12 VAL Chi-restraints excluded: chain S residue 57 THR Chi-restraints excluded: chain S residue 91 THR Chi-restraints excluded: chain S residue 172 THR Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 233 LEU Chi-restraints excluded: chain S residue 235 TYR Chi-restraints excluded: chain S residue 237 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 21 optimal weight: 7.9990 chunk 106 optimal weight: 9.9990 chunk 35 optimal weight: 7.9990 chunk 68 optimal weight: 6.9990 chunk 66 optimal weight: 1.9990 chunk 1 optimal weight: 0.8980 chunk 78 optimal weight: 4.9990 chunk 99 optimal weight: 9.9990 chunk 50 optimal weight: 50.0000 chunk 2 optimal weight: 0.9990 chunk 79 optimal weight: 0.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4015 r_free = 0.4015 target = 0.160611 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3611 r_free = 0.3611 target = 0.123825 restraints weight = 11163.490| |-----------------------------------------------------------------------------| r_work (start): 0.3606 rms_B_bonded: 2.65 r_work: 0.3432 rms_B_bonded: 3.08 restraints_weight: 0.5000 r_work: 0.3292 rms_B_bonded: 4.91 restraints_weight: 0.2500 r_work (final): 0.3292 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7996 moved from start: 0.1856 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 8869 Z= 0.149 Angle : 0.529 7.467 12048 Z= 0.278 Chirality : 0.042 0.219 1377 Planarity : 0.004 0.043 1523 Dihedral : 6.252 143.980 1239 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 5.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 4.89 % Allowed : 22.78 % Favored : 72.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.07 (0.25), residues: 1115 helix: 1.54 (0.27), residues: 370 sheet: -0.17 (0.30), residues: 274 loop : -1.00 (0.27), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG S 98 TYR 0.032 0.001 TYR S 235 PHE 0.011 0.001 PHE B 151 TRP 0.014 0.001 TRP B 82 HIS 0.004 0.001 HIS B 225 Details of bonding type rmsd covalent geometry : bond 0.00352 ( 8865) covalent geometry : angle 0.52737 (12039) SS BOND : bond 0.00694 ( 3) SS BOND : angle 1.55847 ( 6) hydrogen bonds : bond 0.03991 ( 390) hydrogen bonds : angle 4.39065 ( 1095) link_NAG-ASN : bond 0.00075 ( 1) link_NAG-ASN : angle 2.19658 ( 3) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 175 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 131 time to evaluate : 0.207 Fit side-chains REVERT: R 219 GLN cc_start: 0.7696 (mp10) cc_final: 0.7310 (mp10) REVERT: A 20 ASP cc_start: 0.8737 (OUTLIER) cc_final: 0.8397 (m-30) REVERT: B 34 THR cc_start: 0.8877 (p) cc_final: 0.8638 (t) REVERT: B 35 ASN cc_start: 0.7657 (t0) cc_final: 0.7144 (p0) REVERT: S 6 GLU cc_start: 0.8945 (OUTLIER) cc_final: 0.8185 (pt0) REVERT: S 13 GLN cc_start: 0.7725 (pm20) cc_final: 0.7236 (pp30) REVERT: S 38 ARG cc_start: 0.8751 (ptt180) cc_final: 0.8488 (ptt180) REVERT: S 93 MET cc_start: 0.8737 (ttt) cc_final: 0.8507 (ttm) REVERT: S 202 ARG cc_start: 0.8076 (mtm-85) cc_final: 0.7694 (mtm110) REVERT: S 235 TYR cc_start: 0.7105 (OUTLIER) cc_final: 0.6684 (t80) REVERT: S 244 LYS cc_start: 0.8452 (OUTLIER) cc_final: 0.7983 (ttmm) outliers start: 44 outliers final: 29 residues processed: 164 average time/residue: 0.0748 time to fit residues: 16.7891 Evaluate side-chains 155 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 122 time to evaluate : 0.209 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 19 CYS Chi-restraints excluded: chain R residue 24 ASP Chi-restraints excluded: chain R residue 40 PHE Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 195 LEU Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 351 CYS Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain B residue 261 LEU Chi-restraints excluded: chain B residue 269 ILE Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain S residue 6 GLU Chi-restraints excluded: chain S residue 12 VAL Chi-restraints excluded: chain S residue 57 THR Chi-restraints excluded: chain S residue 91 THR Chi-restraints excluded: chain S residue 172 THR Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 186 GLN Chi-restraints excluded: chain S residue 193 SER Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 233 LEU Chi-restraints excluded: chain S residue 235 TYR Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain S residue 244 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 57 optimal weight: 7.9990 chunk 29 optimal weight: 5.9990 chunk 27 optimal weight: 9.9990 chunk 90 optimal weight: 5.9990 chunk 58 optimal weight: 0.7980 chunk 55 optimal weight: 4.9990 chunk 40 optimal weight: 4.9990 chunk 41 optimal weight: 6.9990 chunk 85 optimal weight: 4.9990 chunk 99 optimal weight: 6.9990 chunk 11 optimal weight: 0.7980 overall best weight: 3.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3737 r_free = 0.3737 target = 0.145632 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3353 r_free = 0.3353 target = 0.112736 restraints weight = 11397.853| |-----------------------------------------------------------------------------| r_work (start): 0.3341 rms_B_bonded: 2.12 r_work: 0.3175 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work: 0.3035 rms_B_bonded: 4.71 restraints_weight: 0.2500 r_work (final): 0.3035 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8067 moved from start: 0.2008 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 8869 Z= 0.225 Angle : 0.601 11.425 12048 Z= 0.312 Chirality : 0.044 0.255 1377 Planarity : 0.004 0.070 1523 Dihedral : 6.584 148.436 1239 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.22 % Favored : 95.78 % Rotamer: Outliers : 5.33 % Allowed : 23.00 % Favored : 71.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.21 (0.24), residues: 1115 helix: 1.21 (0.27), residues: 378 sheet: -0.25 (0.30), residues: 271 loop : -1.15 (0.26), residues: 466 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG S 98 TYR 0.036 0.002 TYR S 235 PHE 0.013 0.002 PHE R 277 TRP 0.015 0.002 TRP S 47 HIS 0.006 0.001 HIS B 225 Details of bonding type rmsd covalent geometry : bond 0.00542 ( 8865) covalent geometry : angle 0.59905 (12039) SS BOND : bond 0.00677 ( 3) SS BOND : angle 1.69789 ( 6) hydrogen bonds : bond 0.04441 ( 390) hydrogen bonds : angle 4.56282 ( 1095) link_NAG-ASN : bond 0.00151 ( 1) link_NAG-ASN : angle 2.11725 ( 3) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 122 time to evaluate : 0.193 Fit side-chains REVERT: R 219 GLN cc_start: 0.7742 (mp10) cc_final: 0.7368 (mp10) REVERT: A 20 ASP cc_start: 0.8788 (OUTLIER) cc_final: 0.8381 (m-30) REVERT: B 34 THR cc_start: 0.8967 (p) cc_final: 0.8763 (t) REVERT: B 35 ASN cc_start: 0.7681 (t0) cc_final: 0.7271 (p0) REVERT: S 6 GLU cc_start: 0.9040 (OUTLIER) cc_final: 0.8233 (pt0) REVERT: S 13 GLN cc_start: 0.7717 (pm20) cc_final: 0.7217 (pp30) REVERT: S 93 MET cc_start: 0.8739 (ttt) cc_final: 0.8530 (ttm) REVERT: S 202 ARG cc_start: 0.8145 (mtm-85) cc_final: 0.7920 (mtm180) REVERT: S 235 TYR cc_start: 0.7186 (OUTLIER) cc_final: 0.6955 (t80) REVERT: S 244 LYS cc_start: 0.8667 (OUTLIER) cc_final: 0.8210 (ttmm) outliers start: 48 outliers final: 35 residues processed: 160 average time/residue: 0.0759 time to fit residues: 16.8126 Evaluate side-chains 159 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 120 time to evaluate : 0.280 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 19 CYS Chi-restraints excluded: chain R residue 40 PHE Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 77 ILE Chi-restraints excluded: chain R residue 98 ILE Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 49 ILE Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 263 SER Chi-restraints excluded: chain A residue 351 CYS Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 232 ILE Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain B residue 261 LEU Chi-restraints excluded: chain B residue 269 ILE Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain S residue 6 GLU Chi-restraints excluded: chain S residue 12 VAL Chi-restraints excluded: chain S residue 57 THR Chi-restraints excluded: chain S residue 91 THR Chi-restraints excluded: chain S residue 172 THR Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 186 GLN Chi-restraints excluded: chain S residue 193 SER Chi-restraints excluded: chain S residue 214 LEU Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 233 LEU Chi-restraints excluded: chain S residue 235 TYR Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain S residue 244 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 37 optimal weight: 1.9990 chunk 25 optimal weight: 20.0000 chunk 18 optimal weight: 3.9990 chunk 63 optimal weight: 3.9990 chunk 30 optimal weight: 3.9990 chunk 88 optimal weight: 7.9990 chunk 21 optimal weight: 9.9990 chunk 98 optimal weight: 0.9990 chunk 23 optimal weight: 0.6980 chunk 96 optimal weight: 7.9990 chunk 74 optimal weight: 5.9990 overall best weight: 2.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 176 GLN B 220 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3754 r_free = 0.3754 target = 0.147160 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3368 r_free = 0.3368 target = 0.113838 restraints weight = 11363.699| |-----------------------------------------------------------------------------| r_work (start): 0.3351 rms_B_bonded: 2.05 r_work: 0.3190 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.3054 rms_B_bonded: 4.69 restraints_weight: 0.2500 r_work (final): 0.3054 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8048 moved from start: 0.2083 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 8869 Z= 0.171 Angle : 0.553 9.557 12048 Z= 0.288 Chirality : 0.043 0.230 1377 Planarity : 0.004 0.055 1523 Dihedral : 6.379 144.702 1239 Min Nonbonded Distance : 2.529 Molprobity Statistics. All-atom Clashscore : 5.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Rotamer: Outliers : 5.22 % Allowed : 23.11 % Favored : 71.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.14 (0.24), residues: 1115 helix: 1.32 (0.27), residues: 377 sheet: -0.22 (0.30), residues: 271 loop : -1.17 (0.26), residues: 467 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG S 98 TYR 0.034 0.001 TYR S 235 PHE 0.011 0.001 PHE B 151 TRP 0.014 0.001 TRP B 82 HIS 0.004 0.001 HIS B 225 Details of bonding type rmsd covalent geometry : bond 0.00406 ( 8865) covalent geometry : angle 0.55072 (12039) SS BOND : bond 0.00700 ( 3) SS BOND : angle 1.57016 ( 6) hydrogen bonds : bond 0.04074 ( 390) hydrogen bonds : angle 4.41292 ( 1095) link_NAG-ASN : bond 0.00051 ( 1) link_NAG-ASN : angle 2.05759 ( 3) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 121 time to evaluate : 0.301 Fit side-chains REVERT: R 33 VAL cc_start: 0.7413 (t) cc_final: 0.7156 (p) REVERT: R 219 GLN cc_start: 0.7636 (mp10) cc_final: 0.7269 (mp10) REVERT: A 20 ASP cc_start: 0.8774 (OUTLIER) cc_final: 0.8433 (m-30) REVERT: B 35 ASN cc_start: 0.7684 (t0) cc_final: 0.7312 (p0) REVERT: B 55 LEU cc_start: 0.8865 (OUTLIER) cc_final: 0.8590 (mp) REVERT: S 6 GLU cc_start: 0.8969 (OUTLIER) cc_final: 0.8258 (pt0) REVERT: S 13 GLN cc_start: 0.7694 (pm20) cc_final: 0.7192 (pp30) REVERT: S 93 MET cc_start: 0.8731 (ttt) cc_final: 0.8526 (ttm) REVERT: S 202 ARG cc_start: 0.8140 (mtm-85) cc_final: 0.7928 (mtm180) REVERT: S 235 TYR cc_start: 0.7005 (OUTLIER) cc_final: 0.6772 (t80) REVERT: S 244 LYS cc_start: 0.8664 (OUTLIER) cc_final: 0.8211 (ttmm) outliers start: 47 outliers final: 33 residues processed: 155 average time/residue: 0.0704 time to fit residues: 15.3795 Evaluate side-chains 156 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 118 time to evaluate : 0.186 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 19 CYS Chi-restraints excluded: chain R residue 40 PHE Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 77 ILE Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 195 LEU Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 351 CYS Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 232 ILE Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain B residue 269 ILE Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain S residue 6 GLU Chi-restraints excluded: chain S residue 57 THR Chi-restraints excluded: chain S residue 91 THR Chi-restraints excluded: chain S residue 136 SER Chi-restraints excluded: chain S residue 172 THR Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 186 GLN Chi-restraints excluded: chain S residue 193 SER Chi-restraints excluded: chain S residue 214 LEU Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 233 LEU Chi-restraints excluded: chain S residue 235 TYR Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain S residue 244 LYS Chi-restraints excluded: chain S residue 245 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 94 optimal weight: 0.9990 chunk 61 optimal weight: 9.9990 chunk 45 optimal weight: 5.9990 chunk 51 optimal weight: 9.9990 chunk 74 optimal weight: 4.9990 chunk 71 optimal weight: 6.9990 chunk 86 optimal weight: 6.9990 chunk 80 optimal weight: 5.9990 chunk 29 optimal weight: 5.9990 chunk 12 optimal weight: 2.9990 chunk 75 optimal weight: 0.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3734 r_free = 0.3734 target = 0.145417 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3353 r_free = 0.3353 target = 0.112820 restraints weight = 11328.299| |-----------------------------------------------------------------------------| r_work (start): 0.3345 rms_B_bonded: 2.03 r_work: 0.3177 rms_B_bonded: 2.88 restraints_weight: 0.5000 r_work: 0.3041 rms_B_bonded: 4.65 restraints_weight: 0.2500 r_work (final): 0.3041 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8064 moved from start: 0.2189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 8869 Z= 0.219 Angle : 0.594 8.463 12048 Z= 0.310 Chirality : 0.044 0.251 1377 Planarity : 0.004 0.047 1523 Dihedral : 6.553 146.381 1239 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 5.11 % Allowed : 23.11 % Favored : 71.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.27 (0.24), residues: 1115 helix: 1.18 (0.27), residues: 377 sheet: -0.22 (0.30), residues: 275 loop : -1.25 (0.26), residues: 463 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG S 98 TYR 0.036 0.002 TYR S 235 PHE 0.012 0.002 PHE A 196 TRP 0.014 0.001 TRP B 82 HIS 0.005 0.001 HIS B 225 Details of bonding type rmsd covalent geometry : bond 0.00528 ( 8865) covalent geometry : angle 0.59230 (12039) SS BOND : bond 0.00873 ( 3) SS BOND : angle 1.90060 ( 6) hydrogen bonds : bond 0.04347 ( 390) hydrogen bonds : angle 4.51115 ( 1095) link_NAG-ASN : bond 0.00164 ( 1) link_NAG-ASN : angle 2.05621 ( 3) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 119 time to evaluate : 0.255 Fit side-chains REVERT: R 219 GLN cc_start: 0.7714 (mp10) cc_final: 0.7326 (mp10) REVERT: A 20 ASP cc_start: 0.8779 (OUTLIER) cc_final: 0.8405 (m-30) REVERT: B 35 ASN cc_start: 0.7658 (t0) cc_final: 0.7310 (p0) REVERT: B 55 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8591 (mp) REVERT: S 6 GLU cc_start: 0.9026 (OUTLIER) cc_final: 0.8283 (pt0) REVERT: S 13 GLN cc_start: 0.7708 (pm20) cc_final: 0.7222 (pp30) REVERT: S 93 MET cc_start: 0.8727 (ttt) cc_final: 0.8523 (ttm) REVERT: S 202 ARG cc_start: 0.8153 (mtm-85) cc_final: 0.7908 (mtm180) REVERT: S 244 LYS cc_start: 0.8648 (OUTLIER) cc_final: 0.8209 (ttmm) outliers start: 46 outliers final: 36 residues processed: 153 average time/residue: 0.0738 time to fit residues: 15.5616 Evaluate side-chains 158 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 118 time to evaluate : 0.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 19 CYS Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 40 PHE Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 77 ILE Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 49 ILE Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 263 SER Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain A residue 351 CYS Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 232 ILE Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain B residue 269 ILE Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain S residue 6 GLU Chi-restraints excluded: chain S residue 57 THR Chi-restraints excluded: chain S residue 91 THR Chi-restraints excluded: chain S residue 136 SER Chi-restraints excluded: chain S residue 172 THR Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 186 GLN Chi-restraints excluded: chain S residue 193 SER Chi-restraints excluded: chain S residue 214 LEU Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 233 LEU Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain S residue 244 LYS Chi-restraints excluded: chain S residue 245 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 10 optimal weight: 0.9990 chunk 20 optimal weight: 1.9990 chunk 49 optimal weight: 0.7980 chunk 103 optimal weight: 3.9990 chunk 64 optimal weight: 0.7980 chunk 45 optimal weight: 5.9990 chunk 60 optimal weight: 0.8980 chunk 58 optimal weight: 0.8980 chunk 87 optimal weight: 0.0060 chunk 54 optimal weight: 0.3980 chunk 67 optimal weight: 0.1980 overall best weight: 0.4396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3801 r_free = 0.3801 target = 0.151409 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3435 r_free = 0.3435 target = 0.119093 restraints weight = 11246.029| |-----------------------------------------------------------------------------| r_work (start): 0.3427 rms_B_bonded: 2.00 r_work: 0.3269 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3135 rms_B_bonded: 4.66 restraints_weight: 0.2500 r_work (final): 0.3135 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7966 moved from start: 0.2307 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 8869 Z= 0.096 Angle : 0.500 8.132 12048 Z= 0.260 Chirality : 0.040 0.157 1377 Planarity : 0.004 0.042 1523 Dihedral : 5.998 138.120 1239 Min Nonbonded Distance : 2.556 Molprobity Statistics. All-atom Clashscore : 5.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 2.67 % Allowed : 25.56 % Favored : 71.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.15 (0.25), residues: 1115 helix: 1.77 (0.27), residues: 371 sheet: -0.11 (0.30), residues: 273 loop : -1.12 (0.27), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG S 98 TYR 0.022 0.001 TYR S 235 PHE 0.011 0.001 PHE S 29 TRP 0.018 0.001 TRP B 82 HIS 0.002 0.000 HIS S 35 Details of bonding type rmsd covalent geometry : bond 0.00199 ( 8865) covalent geometry : angle 0.49749 (12039) SS BOND : bond 0.00638 ( 3) SS BOND : angle 1.51526 ( 6) hydrogen bonds : bond 0.03412 ( 390) hydrogen bonds : angle 4.14335 ( 1095) link_NAG-ASN : bond 0.00073 ( 1) link_NAG-ASN : angle 2.17119 ( 3) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 118 time to evaluate : 0.250 Fit side-chains REVERT: R 30 LEU cc_start: 0.7946 (mp) cc_final: 0.7500 (mp) REVERT: R 84 MET cc_start: 0.6943 (ttt) cc_final: 0.6712 (tpp) REVERT: R 219 GLN cc_start: 0.7514 (mp10) cc_final: 0.7161 (mp10) REVERT: A 20 ASP cc_start: 0.8701 (OUTLIER) cc_final: 0.8450 (m-30) REVERT: A 53 MET cc_start: 0.7745 (mmm) cc_final: 0.7317 (mmt) REVERT: B 32 GLN cc_start: 0.8722 (tt0) cc_final: 0.8416 (tt0) REVERT: B 35 ASN cc_start: 0.7643 (t0) cc_final: 0.7345 (p0) REVERT: B 55 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8552 (mp) REVERT: S 13 GLN cc_start: 0.7613 (pm20) cc_final: 0.7120 (pp30) REVERT: S 93 MET cc_start: 0.8708 (ttt) cc_final: 0.8457 (ttm) REVERT: S 202 ARG cc_start: 0.8132 (mtm-85) cc_final: 0.7927 (mtm180) REVERT: S 244 LYS cc_start: 0.8509 (OUTLIER) cc_final: 0.8049 (ttmm) outliers start: 24 outliers final: 14 residues processed: 134 average time/residue: 0.0778 time to fit residues: 14.4118 Evaluate side-chains 130 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 113 time to evaluate : 0.252 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 40 PHE Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 263 SER Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 55 LEU Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 232 ILE Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 193 SER Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain S residue 244 LYS Chi-restraints excluded: chain S residue 245 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 49 optimal weight: 6.9990 chunk 81 optimal weight: 8.9990 chunk 100 optimal weight: 1.9990 chunk 1 optimal weight: 5.9990 chunk 48 optimal weight: 1.9990 chunk 10 optimal weight: 8.9990 chunk 80 optimal weight: 6.9990 chunk 95 optimal weight: 0.9980 chunk 97 optimal weight: 0.6980 chunk 46 optimal weight: 0.6980 chunk 13 optimal weight: 1.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.151345 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.118876 restraints weight = 11379.091| |-----------------------------------------------------------------------------| r_work (start): 0.3408 rms_B_bonded: 2.03 r_work: 0.3249 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.3118 rms_B_bonded: 4.68 restraints_weight: 0.2500 r_work (final): 0.3118 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7999 moved from start: 0.2363 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 8869 Z= 0.120 Angle : 0.525 8.452 12048 Z= 0.271 Chirality : 0.041 0.155 1377 Planarity : 0.004 0.058 1523 Dihedral : 6.159 142.763 1239 Min Nonbonded Distance : 2.556 Molprobity Statistics. All-atom Clashscore : 5.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % Rotamer: Outliers : 1.89 % Allowed : 26.44 % Favored : 71.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.17 (0.25), residues: 1115 helix: 1.77 (0.27), residues: 372 sheet: -0.11 (0.30), residues: 274 loop : -1.09 (0.27), residues: 469 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 208 TYR 0.026 0.001 TYR S 235 PHE 0.014 0.001 PHE A 334 TRP 0.016 0.001 TRP B 82 HIS 0.003 0.001 HIS B 225 Details of bonding type rmsd covalent geometry : bond 0.00276 ( 8865) covalent geometry : angle 0.52039 (12039) SS BOND : bond 0.00837 ( 3) SS BOND : angle 3.04305 ( 6) hydrogen bonds : bond 0.03536 ( 390) hydrogen bonds : angle 4.14351 ( 1095) link_NAG-ASN : bond 0.00300 ( 1) link_NAG-ASN : angle 1.14208 ( 3) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2230 Ramachandran restraints generated. 1115 Oldfield, 0 Emsley, 1115 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 109 time to evaluate : 0.299 Fit side-chains REVERT: R 84 MET cc_start: 0.6949 (ttt) cc_final: 0.6735 (tpp) REVERT: R 219 GLN cc_start: 0.7448 (mp10) cc_final: 0.7053 (mp10) REVERT: A 20 ASP cc_start: 0.8682 (OUTLIER) cc_final: 0.8424 (m-30) REVERT: B 32 GLN cc_start: 0.8755 (tt0) cc_final: 0.8444 (tt0) REVERT: B 35 ASN cc_start: 0.7661 (t0) cc_final: 0.7293 (p0) REVERT: S 13 GLN cc_start: 0.7660 (pm20) cc_final: 0.7258 (pp30) REVERT: S 38 ARG cc_start: 0.8778 (ptt180) cc_final: 0.8572 (ptt180) REVERT: S 202 ARG cc_start: 0.8165 (mtm-85) cc_final: 0.7925 (mtm180) REVERT: S 244 LYS cc_start: 0.8609 (OUTLIER) cc_final: 0.8151 (ttmm) outliers start: 17 outliers final: 15 residues processed: 123 average time/residue: 0.0758 time to fit residues: 12.8209 Evaluate side-chains 126 residues out of total 978 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 109 time to evaluate : 0.218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 40 PHE Chi-restraints excluded: chain R residue 102 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain A residue 20 ASP Chi-restraints excluded: chain A residue 263 SER Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 232 ILE Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain S residue 178 LEU Chi-restraints excluded: chain S residue 193 SER Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain S residue 244 LYS Chi-restraints excluded: chain S residue 245 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 75 optimal weight: 6.9990 chunk 78 optimal weight: 3.9990 chunk 1 optimal weight: 7.9990 chunk 18 optimal weight: 4.9990 chunk 86 optimal weight: 8.9990 chunk 32 optimal weight: 8.9990 chunk 52 optimal weight: 20.0000 chunk 97 optimal weight: 5.9990 chunk 34 optimal weight: 0.9990 chunk 27 optimal weight: 1.9990 chunk 63 optimal weight: 0.0770 overall best weight: 2.4146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3773 r_free = 0.3773 target = 0.148723 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.114815 restraints weight = 11304.228| |-----------------------------------------------------------------------------| r_work (start): 0.3352 rms_B_bonded: 2.30 r_work: 0.3199 rms_B_bonded: 3.03 restraints_weight: 0.5000 r_work: 0.3061 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.3061 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7984 moved from start: 0.2339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 8869 Z= 0.174 Angle : 0.563 8.225 12048 Z= 0.291 Chirality : 0.043 0.196 1377 Planarity : 0.004 0.054 1523 Dihedral : 6.381 145.914 1239 Min Nonbonded Distance : 2.545 Molprobity Statistics. All-atom Clashscore : 5.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.22 % Favored : 95.78 % Rotamer: Outliers : 2.33 % Allowed : 26.00 % Favored : 71.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.04 (0.25), residues: 1115 helix: 1.51 (0.27), residues: 379 sheet: -0.18 (0.30), residues: 275 loop : -1.22 (0.27), residues: 461 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG B 219 TYR 0.031 0.001 TYR S 235 PHE 0.014 0.001 PHE A 334 TRP 0.014 0.001 TRP B 82 HIS 0.005 0.001 HIS B 225 Details of bonding type rmsd covalent geometry : bond 0.00417 ( 8865) covalent geometry : angle 0.56100 (12039) SS BOND : bond 0.00700 ( 3) SS BOND : angle 2.28341 ( 6) hydrogen bonds : bond 0.03937 ( 390) hydrogen bonds : angle 4.28964 ( 1095) link_NAG-ASN : bond 0.00019 ( 1) link_NAG-ASN : angle 1.17562 ( 3) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1939.98 seconds wall clock time: 33 minutes 46.84 seconds (2026.84 seconds total)