Starting phenix.real_space_refine on Mon May 12 04:18:44 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8wwi_37889/05_2025/8wwi_37889.cif Found real_map, /net/cci-nas-00/data/ceres_data/8wwi_37889/05_2025/8wwi_37889.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.43 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8wwi_37889/05_2025/8wwi_37889.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8wwi_37889/05_2025/8wwi_37889.map" model { file = "/net/cci-nas-00/data/ceres_data/8wwi_37889/05_2025/8wwi_37889.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8wwi_37889/05_2025/8wwi_37889.cif" } resolution = 3.43 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.040 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 64 5.16 5 C 5606 2.51 5 N 1485 2.21 5 O 1648 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 8803 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 1741 Number of conformers: 1 Conformer: "" Number of residues, atoms: 224, 1741 Classifications: {'peptide': 224} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 2, 'TRANS': 221} Chain breaks: 1 Unresolved non-hydrogen bonds: 65 Unresolved non-hydrogen angles: 75 Unresolved non-hydrogen dihedrals: 55 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 6, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 32 Chain: "B" Number of atoms: 2622 Number of conformers: 1 Conformer: "" Number of residues, atoms: 342, 2622 Classifications: {'peptide': 342} Link IDs: {'PTRANS': 5, 'TRANS': 336} Chain: "C" Number of atoms: 436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 436 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 4, 'TRANS': 52} Chain: "E" Number of atoms: 1779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1779 Classifications: {'peptide': 231} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 220} Chain breaks: 1 Chain: "R" Number of atoms: 2225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 289, 2225 Classifications: {'peptide': 289} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PTRANS': 15, 'TRANS': 273} Unresolved non-hydrogen bonds: 66 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 55 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ASN:plan1': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 37 Time building chain proxies: 5.25, per 1000 atoms: 0.60 Number of scatterers: 8803 At special positions: 0 Unit cell: (87.74, 117.7, 121.98, 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 64 16.00 O 1648 8.00 N 1485 7.00 C 5606 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 96 " distance=2.03 Simple disulfide: pdb=" SG CYS E 159 " - pdb=" SG CYS E 229 " distance=2.03 Simple disulfide: pdb=" SG CYS R 185 " - pdb=" SG CYS R 263 " 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 Time building additional restraints: 2.37 Conformation dependent library (CDL) restraints added in 1.0 seconds 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2140 Finding SS restraints... Secondary structure from input PDB file: 29 helices and 14 sheets defined 39.0% alpha, 24.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.99 Creating SS restraints... Processing helix chain 'A' and resid 6 through 32 removed outlier: 3.547A pdb=" N ALA A 11 " --> pdb=" O ALA A 7 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU A 25 " --> pdb=" O ARG A 21 " (cutoff:3.500A) Processing helix chain 'A' and resid 45 through 53 removed outlier: 3.643A pdb=" N VAL A 50 " --> pdb=" O LYS A 46 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 212 removed outlier: 4.176A 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 241 through 255 Processing helix chain 'A' and resid 256 through 260 removed outlier: 3.800A pdb=" N THR A 260 " --> pdb=" O LYS A 257 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 281 removed outlier: 3.565A pdb=" N GLU A 276 " --> pdb=" O ASP A 272 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LYS A 279 " --> pdb=" O GLU A 275 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LYS A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 286 Processing helix chain 'A' and resid 295 through 310 removed outlier: 4.517A pdb=" N ALA A 301 " --> pdb=" O GLU A 297 " (cutoff:3.500A) Processing helix chain 'A' and resid 330 through 351 Processing helix chain 'B' and resid 3 through 25 Processing helix chain 'B' and resid 29 through 34 Processing helix chain 'C' and resid 7 through 24 Processing helix chain 'C' and resid 29 through 44 Processing helix chain 'C' and resid 55 through 59 Processing helix chain 'E' and resid 28 through 32 Processing helix chain 'E' and resid 87 through 91 removed outlier: 3.538A pdb=" N THR E 91 " --> pdb=" O SER E 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 108 through 137 removed outlier: 3.785A pdb=" N MET R 112 " --> pdb=" O ILE R 108 " (cutoff:3.500A) Proline residue: R 113 - end of helix Processing helix chain 'R' and resid 145 through 164 removed outlier: 3.674A pdb=" N SER R 155 " --> pdb=" O ILE R 151 " (cutoff:3.500A) Processing helix chain 'R' and resid 165 through 174 removed outlier: 3.556A pdb=" N HIS R 170 " --> pdb=" O PRO R 166 " (cutoff:3.500A) removed outlier: 5.814A pdb=" N GLN R 171 " --> pdb=" O PHE R 167 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N LEU R 172 " --> pdb=" O MET R 168 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N MET R 173 " --> pdb=" O ILE R 169 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLY R 174 " --> pdb=" O HIS R 170 " (cutoff:3.500A) Processing helix chain 'R' and resid 180 through 216 removed outlier: 4.155A pdb=" N MET R 184 " --> pdb=" O PHE R 180 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG R 210 " --> pdb=" O MET R 206 " (cutoff:3.500A) Processing helix chain 'R' and resid 218 through 223 removed outlier: 3.894A pdb=" N LYS R 222 " --> pdb=" O SER R 219 " (cutoff:3.500A) Processing helix chain 'R' and resid 225 through 244 Processing helix chain 'R' and resid 244 through 250 removed outlier: 3.518A pdb=" N TRP R 248 " --> pdb=" O ILE R 244 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N TYR R 250 " --> pdb=" O PRO R 246 " (cutoff:3.500A) Processing helix chain 'R' and resid 269 through 286 removed outlier: 3.693A pdb=" N LEU R 274 " --> pdb=" O PRO R 270 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N TYR R 275 " --> pdb=" O ASP R 271 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N TRP R 276 " --> pdb=" O THR R 272 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE R 277 " --> pdb=" O ASP R 273 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR R 278 " --> pdb=" O LEU R 274 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN R 281 " --> pdb=" O PHE R 277 " (cutoff:3.500A) Processing helix chain 'R' and resid 286 through 303 Processing helix chain 'R' and resid 313 through 351 removed outlier: 3.513A pdb=" N ARG R 322 " --> pdb=" O LEU R 318 " (cutoff:3.500A) Proline residue: R 340 - end of helix removed outlier: 4.333A pdb=" N LEU R 349 " --> pdb=" O GLN R 345 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N SER R 350 " --> pdb=" O LEU R 346 " (cutoff:3.500A) Processing helix chain 'R' and resid 355 through 384 removed outlier: 4.096A pdb=" N SER R 373 " --> pdb=" O GLY R 369 " (cutoff:3.500A) Proline residue: R 377 - end of helix removed outlier: 3.516A pdb=" N TYR R 380 " --> pdb=" O ASN R 376 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N CYS R 384 " --> pdb=" O TYR R 380 " (cutoff:3.500A) Processing helix chain 'R' and resid 384 through 395 Processing sheet with id=AA1, first strand: chain 'A' and resid 185 through 190 removed outlier: 3.670A pdb=" N ALA A 220 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N ILE A 221 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N PHE A 267 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N PHE A 223 " --> pdb=" O PHE A 267 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N ASN A 269 " --> pdb=" O PHE A 223 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N VAL A 225 " --> pdb=" O ASN A 269 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 46 through 51 removed outlier: 5.936A pdb=" N THR B 47 " --> pdb=" O ASN B 340 " (cutoff:3.500A) removed outlier: 7.389A pdb=" N ASN B 340 " --> pdb=" O THR B 47 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ARG B 49 " --> pdb=" O ILE B 338 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.550A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 100 through 105 removed outlier: 5.966A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.294A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.843A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.316A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N SER B 207 " --> pdb=" O ALA B 203 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.451A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE B 232 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ALA B 242 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N PHE B 234 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N ALA B 240 " --> pdb=" O PHE B 234 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N THR B 249 " --> pdb=" O SER B 245 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 5.942A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 273 through 278 removed outlier: 6.486A pdb=" N GLY B 288 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N VAL B 276 " --> pdb=" O LEU B 286 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N LEU B 286 " --> pdb=" O VAL B 276 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N PHE B 278 " --> pdb=" O LEU B 284 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N LEU B 284 " --> pdb=" O PHE B 278 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 3 through 7 removed outlier: 3.780A pdb=" N GLY E 16 " --> pdb=" O LEU E 86 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N ARG E 18 " --> pdb=" O THR E 84 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N THR E 84 " --> pdb=" O ARG E 18 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N LEU E 20 " --> pdb=" O GLN E 82 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N GLN E 82 " --> pdb=" O LEU E 20 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N CYS E 22 " --> pdb=" O PHE E 80 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N PHE E 80 " --> pdb=" O CYS E 22 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N ALA E 24 " --> pdb=" O THR E 78 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N THR E 78 " --> pdb=" O ALA E 24 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 11 through 12 removed outlier: 7.005A pdb=" N MET E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N TYR E 50 " --> pdb=" O MET E 34 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 11 through 12 removed outlier: 4.461A pdb=" N PHE E 110 " --> pdb=" O ARG E 98 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 140 through 141 Processing sheet with id=AB4, first strand: chain 'E' and resid 146 through 148 removed outlier: 6.630A pdb=" N LEU E 174 " --> pdb=" O TYR E 190 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N TYR E 190 " --> pdb=" O LEU E 174 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N TRP E 176 " --> pdb=" O LEU E 188 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'R' and resid 251 through 255 458 hydrogen bonds defined for protein. 1281 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.59 Time building geometry restraints manager: 2.65 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 2841 1.34 - 1.46: 2088 1.46 - 1.58: 3970 1.58 - 1.69: 0 1.69 - 1.81: 93 Bond restraints: 8992 Sorted by residual: bond pdb=" CB PRO R 217 " pdb=" CG PRO R 217 " ideal model delta sigma weight residual 1.492 1.523 -0.031 5.00e-02 4.00e+02 3.78e-01 bond pdb=" C ASP E 74 " pdb=" N PRO E 75 " ideal model delta sigma weight residual 1.335 1.343 -0.007 1.36e-02 5.41e+03 2.79e-01 bond pdb=" C MET R 165 " pdb=" N PRO R 166 " ideal model delta sigma weight residual 1.335 1.341 -0.006 1.19e-02 7.06e+03 2.68e-01 bond pdb=" N ILE R 110 " pdb=" CA ILE R 110 " ideal model delta sigma weight residual 1.459 1.453 0.006 1.25e-02 6.40e+03 2.31e-01 bond pdb=" CG1 ILE A 19 " pdb=" CD1 ILE A 19 " ideal model delta sigma weight residual 1.513 1.495 0.018 3.90e-02 6.57e+02 2.10e-01 ... (remaining 8987 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.37: 12069 1.37 - 2.74: 121 2.74 - 4.11: 13 4.11 - 5.48: 10 5.48 - 6.85: 1 Bond angle restraints: 12214 Sorted by residual: angle pdb=" C ARG E 191 " pdb=" N MET E 192 " pdb=" CA MET E 192 " ideal model delta sigma weight residual 121.54 125.69 -4.15 1.91e+00 2.74e-01 4.71e+00 angle pdb=" CA LEU B 55 " pdb=" CB LEU B 55 " pdb=" CG LEU B 55 " ideal model delta sigma weight residual 116.30 109.45 6.85 3.50e+00 8.16e-02 3.83e+00 angle pdb=" N LYS R 139 " pdb=" CA LYS R 139 " pdb=" C LYS R 139 " ideal model delta sigma weight residual 112.13 109.92 2.21 1.37e+00 5.33e-01 2.60e+00 angle pdb=" N ALA A 291 " pdb=" CA ALA A 291 " pdb=" C ALA A 291 " ideal model delta sigma weight residual 110.06 112.36 -2.30 1.43e+00 4.89e-01 2.60e+00 angle pdb=" N VAL R 308 " pdb=" CA VAL R 308 " pdb=" CB VAL R 308 " ideal model delta sigma weight residual 111.75 107.41 4.34 2.73e+00 1.34e-01 2.53e+00 ... (remaining 12209 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.82: 4992 11.82 - 23.64: 242 23.64 - 35.45: 56 35.45 - 47.27: 17 47.27 - 59.09: 7 Dihedral angle restraints: 5314 sinusoidal: 1997 harmonic: 3317 Sorted by residual: dihedral pdb=" CA ALA A 291 " pdb=" C ALA A 291 " pdb=" N GLY A 292 " pdb=" CA GLY A 292 " ideal model delta harmonic sigma weight residual 180.00 -156.22 -23.78 0 5.00e+00 4.00e-02 2.26e+01 dihedral pdb=" CA GLY A 40 " pdb=" C GLY A 40 " pdb=" N ALA A 41 " pdb=" CA ALA A 41 " ideal model delta harmonic sigma weight residual 180.00 -156.88 -23.12 0 5.00e+00 4.00e-02 2.14e+01 dihedral pdb=" CA GLN B 75 " pdb=" C GLN B 75 " pdb=" N ASP B 76 " pdb=" CA ASP B 76 " ideal model delta harmonic sigma weight residual 180.00 160.00 20.00 0 5.00e+00 4.00e-02 1.60e+01 ... (remaining 5311 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 854 0.027 - 0.053: 346 0.053 - 0.080: 109 0.080 - 0.107: 70 0.107 - 0.134: 27 Chirality restraints: 1406 Sorted by residual: chirality pdb=" CA VAL E 199 " pdb=" N VAL E 199 " pdb=" C VAL E 199 " pdb=" CB VAL E 199 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.46e-01 chirality pdb=" CA ILE B 338 " pdb=" N ILE B 338 " pdb=" C ILE B 338 " pdb=" CB ILE B 338 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.35e-01 chirality pdb=" CA VAL B 296 " pdb=" N VAL B 296 " pdb=" C VAL B 296 " pdb=" CB VAL B 296 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.25e-01 ... (remaining 1403 not shown) Planarity restraints: 1546 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE B 235 " 0.027 5.00e-02 4.00e+02 4.10e-02 2.69e+00 pdb=" N PRO B 236 " -0.071 5.00e-02 4.00e+02 pdb=" CA PRO B 236 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO B 236 " 0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR A 287 " 0.021 5.00e-02 4.00e+02 3.11e-02 1.55e+00 pdb=" N PRO A 288 " -0.054 5.00e-02 4.00e+02 pdb=" CA PRO A 288 " 0.016 5.00e-02 4.00e+02 pdb=" CD PRO A 288 " 0.017 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE R 256 " 0.017 5.00e-02 4.00e+02 2.64e-02 1.11e+00 pdb=" N PRO R 257 " -0.046 5.00e-02 4.00e+02 pdb=" CA PRO R 257 " 0.013 5.00e-02 4.00e+02 pdb=" CD PRO R 257 " 0.015 5.00e-02 4.00e+02 ... (remaining 1543 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 110 2.65 - 3.21: 7915 3.21 - 3.77: 13781 3.77 - 4.34: 19709 4.34 - 4.90: 32332 Nonbonded interactions: 73847 Sorted by model distance: nonbonded pdb=" O ILE B 58 " pdb=" OG SER B 316 " model vdw 2.085 3.040 nonbonded pdb=" OH TYR A 290 " pdb=" O SER A 293 " model vdw 2.120 3.040 nonbonded pdb=" O CYS A 254 " pdb=" NZ LYS A 317 " model vdw 2.235 3.120 nonbonded pdb=" O SER R 243 " pdb=" OH TYR R 280 " model vdw 2.246 3.040 nonbonded pdb=" NH1 ARG B 96 " pdb=" OE2 GLU B 138 " model vdw 2.263 3.120 ... (remaining 73842 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: 0.400 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.340 Check model and map are aligned: 0.070 Set scattering table: 0.080 Process input model: 22.260 Find NCS groups from input model: 0.090 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.810 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.100 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6582 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 : 0.002 0.031 8995 Z= 0.073 Angle : 0.406 6.846 12220 Z= 0.218 Chirality : 0.039 0.134 1406 Planarity : 0.003 0.041 1546 Dihedral : 8.184 59.089 3165 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 7.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.68 % Favored : 98.32 % Rotamer: Outliers : 0.95 % Allowed : 2.53 % Favored : 96.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.41 (0.25), residues: 1129 helix: 0.20 (0.26), residues: 404 sheet: 0.79 (0.29), residues: 291 loop : 0.20 (0.31), residues: 434 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 99 HIS 0.003 0.001 HIS E 167 PHE 0.010 0.001 PHE B 151 TYR 0.010 0.001 TYR A 290 ARG 0.002 0.000 ARG B 68 Details of bonding type rmsd hydrogen bonds : bond 0.25020 ( 453) hydrogen bonds : angle 7.58310 ( 1281) SS BOND : bond 0.00072 ( 3) SS BOND : angle 0.40284 ( 6) covalent geometry : bond 0.00151 ( 8992) covalent geometry : angle 0.40564 (12214) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 300 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 291 time to evaluate : 0.862 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 ARG cc_start: 0.7809 (ttm-80) cc_final: 0.7521 (ttm-80) REVERT: A 230 TYR cc_start: 0.6668 (p90) cc_final: 0.6298 (p90) REVERT: A 274 PHE cc_start: 0.7554 (t80) cc_final: 0.7156 (t80) REVERT: A 328 ASP cc_start: 0.5316 (t0) cc_final: 0.5006 (t70) REVERT: A 333 GLN cc_start: 0.7463 (tp40) cc_final: 0.7066 (tp-100) REVERT: A 337 ASP cc_start: 0.8122 (m-30) cc_final: 0.7715 (m-30) REVERT: B 46 ARG cc_start: 0.7983 (mtp-110) cc_final: 0.7782 (mtp85) REVERT: B 226 GLU cc_start: 0.6907 (mt-10) cc_final: 0.6633 (mt-10) REVERT: B 279 SER cc_start: 0.6820 (p) cc_final: 0.6462 (t) REVERT: E 5 VAL cc_start: 0.7920 (t) cc_final: 0.7658 (m) REVERT: E 38 ARG cc_start: 0.7581 (ptt-90) cc_final: 0.7349 (ptt90) REVERT: E 46 GLU cc_start: 0.6942 (tt0) cc_final: 0.6682 (tt0) REVERT: E 108 PHE cc_start: 0.7201 (m-80) cc_final: 0.6991 (m-80) REVERT: E 203 PHE cc_start: 0.7035 (m-80) cc_final: 0.6776 (m-80) REVERT: E 228 TYR cc_start: 0.6264 (m-80) cc_final: 0.6043 (m-80) REVERT: R 272 THR cc_start: 0.7540 (p) cc_final: 0.7286 (p) outliers start: 9 outliers final: 4 residues processed: 299 average time/residue: 0.2087 time to fit residues: 84.3591 Evaluate side-chains 221 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 217 time to evaluate : 0.887 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 250 CYS Chi-restraints excluded: chain B residue 327 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 1.9990 chunk 84 optimal weight: 10.0000 chunk 47 optimal weight: 3.9990 chunk 28 optimal weight: 4.9990 chunk 57 optimal weight: 9.9990 chunk 45 optimal weight: 0.8980 chunk 87 optimal weight: 8.9990 chunk 33 optimal weight: 0.7980 chunk 53 optimal weight: 5.9990 chunk 65 optimal weight: 4.9990 chunk 101 optimal weight: 8.9990 overall best weight: 2.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 255 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 331 ASN B 91 HIS B 259 GLN E 113 GLN ** E 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 171 ASN E 179 GLN R 170 HIS R 194 ASN R 281 GLN R 313 GLN R 345 GLN R 363 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4409 r_free = 0.4409 target = 0.207016 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3948 r_free = 0.3948 target = 0.162715 restraints weight = 12201.097| |-----------------------------------------------------------------------------| r_work (start): 0.3941 rms_B_bonded: 3.38 r_work: 0.3763 rms_B_bonded: 3.92 restraints_weight: 0.5000 r_work (final): 0.3763 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6861 moved from start: 0.3196 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 8995 Z= 0.258 Angle : 0.710 9.104 12220 Z= 0.384 Chirality : 0.048 0.203 1406 Planarity : 0.005 0.035 1546 Dihedral : 5.251 45.075 1237 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 13.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 4.85 % Allowed : 10.86 % Favored : 84.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.25), residues: 1129 helix: 0.87 (0.25), residues: 402 sheet: 0.45 (0.30), residues: 282 loop : 0.13 (0.30), residues: 445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.003 TRP B 169 HIS 0.007 0.002 HIS R 170 PHE 0.017 0.002 PHE B 253 TYR 0.019 0.002 TYR E 103 ARG 0.006 0.001 ARG R 322 Details of bonding type rmsd hydrogen bonds : bond 0.05663 ( 453) hydrogen bonds : angle 5.70124 ( 1281) SS BOND : bond 0.00421 ( 3) SS BOND : angle 2.85776 ( 6) covalent geometry : bond 0.00592 ( 8992) covalent geometry : angle 0.70703 (12214) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 268 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 222 time to evaluate : 1.004 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 ARG cc_start: 0.7886 (ttm-80) cc_final: 0.7528 (mtm-85) REVERT: A 328 ASP cc_start: 0.6284 (t0) cc_final: 0.5935 (t70) REVERT: A 333 GLN cc_start: 0.7815 (tp40) cc_final: 0.7440 (tp-100) REVERT: A 337 ASP cc_start: 0.8240 (m-30) cc_final: 0.7797 (m-30) REVERT: B 96 ARG cc_start: 0.8023 (mtt180) cc_final: 0.7574 (mmt90) REVERT: B 209 LYS cc_start: 0.7247 (mttm) cc_final: 0.7017 (mttt) REVERT: B 220 GLN cc_start: 0.7342 (mm-40) cc_final: 0.6835 (mm-40) REVERT: B 279 SER cc_start: 0.6783 (p) cc_final: 0.6455 (t) REVERT: E 86 LEU cc_start: 0.8098 (mt) cc_final: 0.7791 (tp) REVERT: E 138 ILE cc_start: 0.5246 (mm) cc_final: 0.4976 (mm) REVERT: E 140 MET cc_start: 0.6273 (mmp) cc_final: 0.6039 (mmp) REVERT: E 228 TYR cc_start: 0.5933 (m-80) cc_final: 0.5434 (m-10) REVERT: E 230 MET cc_start: 0.5494 (ttp) cc_final: 0.5020 (tmm) REVERT: R 139 LYS cc_start: 0.7158 (ptpt) cc_final: 0.6783 (ptpp) REVERT: R 184 MET cc_start: 0.8006 (mmt) cc_final: 0.7685 (tpp) REVERT: R 275 TYR cc_start: 0.7366 (OUTLIER) cc_final: 0.6641 (t80) REVERT: R 299 ARG cc_start: 0.7745 (mmm160) cc_final: 0.7465 (ttm170) outliers start: 46 outliers final: 31 residues processed: 244 average time/residue: 0.2177 time to fit residues: 71.6133 Evaluate side-chains 238 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 206 time to evaluate : 0.931 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain A residue 296 TYR Chi-restraints excluded: chain B residue 58 ILE Chi-restraints excluded: chain B residue 103 CYS Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 294 CYS Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 69 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain R residue 121 LEU Chi-restraints excluded: chain R residue 151 ILE Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 208 ILE Chi-restraints excluded: chain R residue 215 VAL Chi-restraints excluded: chain R residue 221 THR Chi-restraints excluded: chain R residue 231 LEU Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain R residue 269 ASN Chi-restraints excluded: chain R residue 275 TYR Chi-restraints excluded: chain R residue 279 LEU Chi-restraints excluded: chain R residue 280 TYR Chi-restraints excluded: chain R residue 315 SER Chi-restraints excluded: chain R residue 336 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 64 optimal weight: 0.8980 chunk 99 optimal weight: 30.0000 chunk 32 optimal weight: 0.6980 chunk 16 optimal weight: 10.0000 chunk 107 optimal weight: 5.9990 chunk 68 optimal weight: 0.9980 chunk 21 optimal weight: 0.6980 chunk 23 optimal weight: 10.0000 chunk 19 optimal weight: 0.9980 chunk 78 optimal weight: 4.9990 chunk 85 optimal weight: 0.8980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 194 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4440 r_free = 0.4440 target = 0.210394 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3972 r_free = 0.3972 target = 0.165387 restraints weight = 12393.276| |-----------------------------------------------------------------------------| r_work (start): 0.3958 rms_B_bonded: 3.08 r_work: 0.3817 rms_B_bonded: 3.83 restraints_weight: 0.5000 r_work (final): 0.3817 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6763 moved from start: 0.3607 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8995 Z= 0.135 Angle : 0.587 8.474 12220 Z= 0.311 Chirality : 0.044 0.154 1406 Planarity : 0.004 0.049 1546 Dihedral : 4.819 43.600 1234 Min Nonbonded Distance : 2.518 Molprobity Statistics. All-atom Clashscore : 10.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.68 % Favored : 98.32 % Rotamer: Outliers : 3.48 % Allowed : 15.30 % Favored : 81.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.98 (0.25), residues: 1129 helix: 1.43 (0.26), residues: 397 sheet: 0.48 (0.32), residues: 265 loop : 0.21 (0.30), residues: 467 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.003 0.001 HIS A 213 PHE 0.016 0.001 PHE B 241 TYR 0.016 0.002 TYR E 103 ARG 0.008 0.001 ARG A 21 Details of bonding type rmsd hydrogen bonds : bond 0.04484 ( 453) hydrogen bonds : angle 5.21507 ( 1281) SS BOND : bond 0.00596 ( 3) SS BOND : angle 1.72519 ( 6) covalent geometry : bond 0.00301 ( 8992) covalent geometry : angle 0.58628 (12214) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 257 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 224 time to evaluate : 1.011 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 ARG cc_start: 0.7875 (ttm-80) cc_final: 0.7468 (mtm-85) REVERT: A 274 PHE cc_start: 0.7708 (t80) cc_final: 0.7274 (t80) REVERT: A 333 GLN cc_start: 0.7829 (tp40) cc_final: 0.7317 (tp-100) REVERT: A 337 ASP cc_start: 0.8238 (m-30) cc_final: 0.7862 (m-30) REVERT: B 96 ARG cc_start: 0.7848 (mtt180) cc_final: 0.7470 (mmt90) REVERT: B 220 GLN cc_start: 0.7342 (mm-40) cc_final: 0.6847 (mm-40) REVERT: B 234 PHE cc_start: 0.7542 (OUTLIER) cc_final: 0.6892 (m-80) REVERT: B 279 SER cc_start: 0.6888 (p) cc_final: 0.6629 (t) REVERT: C 38 MET cc_start: 0.8255 (ptm) cc_final: 0.8024 (ptm) REVERT: E 138 ILE cc_start: 0.5246 (mm) cc_final: 0.5005 (mm) REVERT: E 176 TRP cc_start: 0.6839 (m100) cc_final: 0.6570 (m100) REVERT: E 194 ASN cc_start: 0.8248 (m-40) cc_final: 0.8042 (m110) REVERT: E 230 MET cc_start: 0.5181 (ttp) cc_final: 0.4859 (tmm) REVERT: R 184 MET cc_start: 0.7859 (mmt) cc_final: 0.7594 (tpp) REVERT: R 275 TYR cc_start: 0.7368 (OUTLIER) cc_final: 0.6591 (t80) REVERT: R 376 ASN cc_start: 0.8141 (OUTLIER) cc_final: 0.7911 (t0) outliers start: 33 outliers final: 19 residues processed: 241 average time/residue: 0.2089 time to fit residues: 68.6260 Evaluate side-chains 227 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 205 time to evaluate : 0.895 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 260 THR Chi-restraints excluded: chain A residue 296 TYR Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 58 ILE Chi-restraints excluded: chain B residue 93 ILE Chi-restraints excluded: chain B residue 103 CYS Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain R residue 121 LEU Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 208 ILE Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 269 ASN Chi-restraints excluded: chain R residue 275 TYR Chi-restraints excluded: chain R residue 315 SER Chi-restraints excluded: chain R residue 368 LEU Chi-restraints excluded: chain R residue 376 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 37 optimal weight: 0.7980 chunk 39 optimal weight: 0.9980 chunk 15 optimal weight: 6.9990 chunk 63 optimal weight: 9.9990 chunk 102 optimal weight: 3.9990 chunk 95 optimal weight: 6.9990 chunk 52 optimal weight: 1.9990 chunk 32 optimal weight: 0.0370 chunk 38 optimal weight: 0.9980 chunk 77 optimal weight: 1.9990 chunk 69 optimal weight: 3.9990 overall best weight: 0.9660 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 52 GLN ** A 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 306 GLN ** E 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 232 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4437 r_free = 0.4437 target = 0.209869 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3998 r_free = 0.3998 target = 0.167312 restraints weight = 12408.704| |-----------------------------------------------------------------------------| r_work (start): 0.3994 rms_B_bonded: 3.18 r_work: 0.3829 rms_B_bonded: 3.81 restraints_weight: 0.5000 r_work (final): 0.3829 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6778 moved from start: 0.4002 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 8995 Z= 0.138 Angle : 0.600 8.239 12220 Z= 0.316 Chirality : 0.044 0.156 1406 Planarity : 0.004 0.038 1546 Dihedral : 4.786 46.282 1234 Min Nonbonded Distance : 2.501 Molprobity Statistics. All-atom Clashscore : 10.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.39 % Favored : 97.61 % Rotamer: Outliers : 3.27 % Allowed : 16.03 % Favored : 80.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.92 (0.25), residues: 1129 helix: 1.56 (0.26), residues: 398 sheet: 0.26 (0.30), residues: 285 loop : 0.13 (0.30), residues: 446 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP B 211 HIS 0.003 0.001 HIS A 244 PHE 0.027 0.002 PHE B 241 TYR 0.021 0.001 TYR E 190 ARG 0.006 0.000 ARG A 21 Details of bonding type rmsd hydrogen bonds : bond 0.04147 ( 453) hydrogen bonds : angle 5.05704 ( 1281) SS BOND : bond 0.00514 ( 3) SS BOND : angle 1.50482 ( 6) covalent geometry : bond 0.00310 ( 8992) covalent geometry : angle 0.59953 (12214) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 242 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 211 time to evaluate : 1.021 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 ARG cc_start: 0.7815 (ttm-80) cc_final: 0.7436 (mtm-85) REVERT: A 274 PHE cc_start: 0.7758 (t80) cc_final: 0.7339 (t80) REVERT: A 304 GLN cc_start: 0.8251 (tt0) cc_final: 0.8049 (tt0) REVERT: A 333 GLN cc_start: 0.7743 (tp40) cc_final: 0.7281 (tp-100) REVERT: A 337 ASP cc_start: 0.8213 (m-30) cc_final: 0.7859 (m-30) REVERT: B 96 ARG cc_start: 0.7758 (mtt180) cc_final: 0.7478 (mmt90) REVERT: B 214 ARG cc_start: 0.6778 (tpp-160) cc_final: 0.6442 (mmp80) REVERT: B 220 GLN cc_start: 0.7530 (mm-40) cc_final: 0.6923 (mm-40) REVERT: B 234 PHE cc_start: 0.7661 (OUTLIER) cc_final: 0.7045 (m-80) REVERT: B 279 SER cc_start: 0.6812 (p) cc_final: 0.6523 (t) REVERT: C 21 MET cc_start: 0.8178 (mpp) cc_final: 0.7276 (mpp) REVERT: C 38 MET cc_start: 0.8352 (ptm) cc_final: 0.8099 (ptm) REVERT: E 138 ILE cc_start: 0.5538 (mm) cc_final: 0.5299 (mm) REVERT: E 176 TRP cc_start: 0.6859 (m100) cc_final: 0.6522 (m100) REVERT: E 228 TYR cc_start: 0.6388 (m-80) cc_final: 0.5987 (m-10) REVERT: E 230 MET cc_start: 0.5134 (ttp) cc_final: 0.4851 (tmm) REVERT: E 235 TYR cc_start: 0.7710 (m-80) cc_final: 0.7486 (m-80) REVERT: R 112 MET cc_start: 0.7865 (mtt) cc_final: 0.7373 (mtt) REVERT: R 184 MET cc_start: 0.7936 (mmt) cc_final: 0.7601 (tpp) REVERT: R 325 ARG cc_start: 0.7421 (ptt-90) cc_final: 0.6842 (ptp90) REVERT: R 376 ASN cc_start: 0.8196 (OUTLIER) cc_final: 0.7991 (t0) REVERT: R 388 ARG cc_start: 0.7911 (ttp-170) cc_final: 0.7541 (ttp-110) outliers start: 31 outliers final: 24 residues processed: 230 average time/residue: 0.2141 time to fit residues: 67.2560 Evaluate side-chains 227 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 201 time to evaluate : 0.953 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 254 CYS Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 58 ILE Chi-restraints excluded: chain B residue 103 CYS Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 231 LEU Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain R residue 269 ASN Chi-restraints excluded: chain R residue 275 TYR Chi-restraints excluded: chain R residue 315 SER Chi-restraints excluded: chain R residue 368 LEU Chi-restraints excluded: chain R residue 376 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 1 optimal weight: 3.9990 chunk 47 optimal weight: 0.7980 chunk 104 optimal weight: 20.0000 chunk 53 optimal weight: 0.0030 chunk 86 optimal weight: 2.9990 chunk 81 optimal weight: 10.0000 chunk 40 optimal weight: 9.9990 chunk 23 optimal weight: 6.9990 chunk 62 optimal weight: 6.9990 chunk 37 optimal weight: 0.9990 chunk 26 optimal weight: 3.9990 overall best weight: 1.7596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 52 GLN ** A 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4407 r_free = 0.4407 target = 0.206973 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3997 r_free = 0.3997 target = 0.166031 restraints weight = 12498.674| |-----------------------------------------------------------------------------| r_work (start): 0.3977 rms_B_bonded: 3.23 r_work: 0.3788 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.3788 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6913 moved from start: 0.4321 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 8995 Z= 0.187 Angle : 0.630 8.835 12220 Z= 0.334 Chirality : 0.045 0.167 1406 Planarity : 0.004 0.041 1546 Dihedral : 4.936 50.899 1234 Min Nonbonded Distance : 2.376 Molprobity Statistics. All-atom Clashscore : 11.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 4.43 % Allowed : 16.03 % Favored : 79.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.75 (0.25), residues: 1129 helix: 1.62 (0.26), residues: 395 sheet: -0.07 (0.29), residues: 291 loop : 0.01 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP B 211 HIS 0.004 0.001 HIS B 142 PHE 0.024 0.002 PHE B 241 TYR 0.024 0.002 TYR B 85 ARG 0.008 0.001 ARG R 266 Details of bonding type rmsd hydrogen bonds : bond 0.04365 ( 453) hydrogen bonds : angle 5.12085 ( 1281) SS BOND : bond 0.00411 ( 3) SS BOND : angle 1.61466 ( 6) covalent geometry : bond 0.00429 ( 8992) covalent geometry : angle 0.62933 (12214) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 245 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 203 time to evaluate : 0.876 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 ARG cc_start: 0.7824 (ttm-80) cc_final: 0.7504 (mtm-85) REVERT: A 242 ARG cc_start: 0.8743 (mtt180) cc_final: 0.8289 (mtt-85) REVERT: A 274 PHE cc_start: 0.7827 (t80) cc_final: 0.7318 (t80) REVERT: A 333 GLN cc_start: 0.7665 (tp40) cc_final: 0.7208 (tp-100) REVERT: A 337 ASP cc_start: 0.8270 (m-30) cc_final: 0.7928 (m-30) REVERT: B 96 ARG cc_start: 0.7778 (mtt180) cc_final: 0.7335 (mmt90) REVERT: B 214 ARG cc_start: 0.6993 (tpp-160) cc_final: 0.6687 (mmp80) REVERT: B 220 GLN cc_start: 0.7607 (mm-40) cc_final: 0.6897 (mm-40) REVERT: B 234 PHE cc_start: 0.7602 (OUTLIER) cc_final: 0.6932 (m-80) REVERT: C 38 MET cc_start: 0.8147 (ptm) cc_final: 0.7935 (ptm) REVERT: E 86 LEU cc_start: 0.7873 (mt) cc_final: 0.7286 (mm) REVERT: E 230 MET cc_start: 0.5700 (ttp) cc_final: 0.5339 (tmm) REVERT: R 112 MET cc_start: 0.8013 (mtt) cc_final: 0.7670 (mtt) REVERT: R 184 MET cc_start: 0.7878 (mmt) cc_final: 0.7551 (tpp) REVERT: R 325 ARG cc_start: 0.7498 (ptt-90) cc_final: 0.7178 (ttm170) REVERT: R 337 CYS cc_start: 0.9187 (m) cc_final: 0.8720 (m) REVERT: R 376 ASN cc_start: 0.8199 (OUTLIER) cc_final: 0.7970 (t0) outliers start: 42 outliers final: 30 residues processed: 230 average time/residue: 0.2144 time to fit residues: 66.8692 Evaluate side-chains 225 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 193 time to evaluate : 0.966 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 254 CYS Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 58 ILE Chi-restraints excluded: chain B residue 103 CYS Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 271 CYS Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 215 VAL Chi-restraints excluded: chain R residue 231 LEU Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain R residue 269 ASN Chi-restraints excluded: chain R residue 275 TYR Chi-restraints excluded: chain R residue 279 LEU Chi-restraints excluded: chain R residue 315 SER Chi-restraints excluded: chain R residue 376 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 74 optimal weight: 5.9990 chunk 55 optimal weight: 4.9990 chunk 25 optimal weight: 5.9990 chunk 91 optimal weight: 9.9990 chunk 97 optimal weight: 2.9990 chunk 88 optimal weight: 0.6980 chunk 82 optimal weight: 1.9990 chunk 70 optimal weight: 5.9990 chunk 65 optimal weight: 1.9990 chunk 86 optimal weight: 0.7980 chunk 18 optimal weight: 0.9980 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 52 GLN ** A 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4419 r_free = 0.4419 target = 0.208278 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3970 r_free = 0.3970 target = 0.165102 restraints weight = 12427.119| |-----------------------------------------------------------------------------| r_work (start): 0.3980 rms_B_bonded: 3.20 r_work: 0.3806 rms_B_bonded: 3.90 restraints_weight: 0.5000 r_work (final): 0.3806 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6846 moved from start: 0.4487 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 8995 Z= 0.154 Angle : 0.611 9.419 12220 Z= 0.321 Chirality : 0.044 0.157 1406 Planarity : 0.004 0.040 1546 Dihedral : 4.860 50.620 1234 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 11.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 4.85 % Allowed : 17.62 % Favored : 77.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.71 (0.25), residues: 1129 helix: 1.67 (0.27), residues: 394 sheet: -0.16 (0.29), residues: 291 loop : -0.04 (0.30), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP B 211 HIS 0.004 0.001 HIS E 35 PHE 0.028 0.002 PHE B 241 TYR 0.020 0.002 TYR E 190 ARG 0.005 0.000 ARG B 134 Details of bonding type rmsd hydrogen bonds : bond 0.04115 ( 453) hydrogen bonds : angle 5.02785 ( 1281) SS BOND : bond 0.00463 ( 3) SS BOND : angle 1.49714 ( 6) covalent geometry : bond 0.00352 ( 8992) covalent geometry : angle 0.61063 (12214) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 245 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 199 time to evaluate : 0.982 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 ARG cc_start: 0.7829 (ttm-80) cc_final: 0.7484 (mtm-85) REVERT: A 242 ARG cc_start: 0.8733 (mtt180) cc_final: 0.8290 (mtt-85) REVERT: A 274 PHE cc_start: 0.7847 (t80) cc_final: 0.7328 (t80) REVERT: A 333 GLN cc_start: 0.7609 (tp40) cc_final: 0.7184 (tp-100) REVERT: A 337 ASP cc_start: 0.8209 (m-30) cc_final: 0.7897 (m-30) REVERT: B 96 ARG cc_start: 0.7789 (mtt180) cc_final: 0.7355 (mmt90) REVERT: B 220 GLN cc_start: 0.7590 (mm-40) cc_final: 0.6875 (mm-40) REVERT: B 234 PHE cc_start: 0.7637 (OUTLIER) cc_final: 0.6945 (m-80) REVERT: B 297 TRP cc_start: 0.8332 (m100) cc_final: 0.8023 (m100) REVERT: C 38 MET cc_start: 0.8230 (ptm) cc_final: 0.7956 (ptm) REVERT: E 86 LEU cc_start: 0.8017 (mt) cc_final: 0.7718 (mm) REVERT: E 230 MET cc_start: 0.5663 (ttp) cc_final: 0.5301 (tmm) REVERT: R 165 MET cc_start: 0.7470 (ptp) cc_final: 0.7211 (ptm) REVERT: R 184 MET cc_start: 0.7900 (mmt) cc_final: 0.7580 (tpp) REVERT: R 269 ASN cc_start: 0.6746 (OUTLIER) cc_final: 0.6525 (t0) REVERT: R 325 ARG cc_start: 0.7456 (OUTLIER) cc_final: 0.7214 (ttm170) REVERT: R 337 CYS cc_start: 0.9141 (m) cc_final: 0.8652 (m) REVERT: R 376 ASN cc_start: 0.8119 (OUTLIER) cc_final: 0.7917 (t0) outliers start: 46 outliers final: 34 residues processed: 228 average time/residue: 0.2056 time to fit residues: 64.3156 Evaluate side-chains 230 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 192 time to evaluate : 0.983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 254 CYS Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 58 ILE Chi-restraints excluded: chain B residue 103 CYS Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 285 LEU Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain E residue 213 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain R residue 169 ILE Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 231 LEU Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 241 PHE Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain R residue 269 ASN Chi-restraints excluded: chain R residue 275 TYR Chi-restraints excluded: chain R residue 315 SER Chi-restraints excluded: chain R residue 325 ARG Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 368 LEU Chi-restraints excluded: chain R residue 372 ASN Chi-restraints excluded: chain R residue 376 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 15 optimal weight: 0.2980 chunk 96 optimal weight: 1.9990 chunk 62 optimal weight: 7.9990 chunk 91 optimal weight: 0.8980 chunk 44 optimal weight: 1.9990 chunk 63 optimal weight: 0.9990 chunk 78 optimal weight: 5.9990 chunk 57 optimal weight: 6.9990 chunk 46 optimal weight: 2.9990 chunk 3 optimal weight: 0.7980 chunk 107 optimal weight: 0.9990 overall best weight: 0.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4436 r_free = 0.4436 target = 0.210028 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3995 r_free = 0.3995 target = 0.167244 restraints weight = 12488.976| |-----------------------------------------------------------------------------| r_work (start): 0.4004 rms_B_bonded: 3.22 r_work: 0.3832 rms_B_bonded: 3.90 restraints_weight: 0.5000 r_work (final): 0.3832 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6806 moved from start: 0.4630 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 8995 Z= 0.128 Angle : 0.600 8.938 12220 Z= 0.313 Chirality : 0.044 0.153 1406 Planarity : 0.004 0.040 1546 Dihedral : 4.765 49.682 1234 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 11.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.48 % Favored : 97.52 % Rotamer: Outliers : 3.69 % Allowed : 19.30 % Favored : 77.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.73 (0.25), residues: 1129 helix: 1.74 (0.27), residues: 394 sheet: -0.16 (0.29), residues: 291 loop : -0.08 (0.30), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP B 82 HIS 0.003 0.001 HIS E 35 PHE 0.028 0.002 PHE B 241 TYR 0.040 0.001 TYR R 201 ARG 0.004 0.000 ARG A 32 Details of bonding type rmsd hydrogen bonds : bond 0.03825 ( 453) hydrogen bonds : angle 4.94318 ( 1281) SS BOND : bond 0.00454 ( 3) SS BOND : angle 1.23718 ( 6) covalent geometry : bond 0.00287 ( 8992) covalent geometry : angle 0.59905 (12214) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 228 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 193 time to evaluate : 0.888 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 ARG cc_start: 0.7755 (ttm-80) cc_final: 0.7414 (mtm-85) REVERT: A 242 ARG cc_start: 0.8699 (mtt180) cc_final: 0.8280 (mtt-85) REVERT: A 274 PHE cc_start: 0.7848 (t80) cc_final: 0.7298 (t80) REVERT: A 304 GLN cc_start: 0.8133 (tt0) cc_final: 0.7905 (tp40) REVERT: A 333 GLN cc_start: 0.7595 (tp40) cc_final: 0.7150 (tp-100) REVERT: A 337 ASP cc_start: 0.8214 (m-30) cc_final: 0.7875 (m-30) REVERT: B 96 ARG cc_start: 0.7681 (mtt180) cc_final: 0.7371 (mmt90) REVERT: B 220 GLN cc_start: 0.7575 (mm-40) cc_final: 0.6849 (mm-40) REVERT: B 234 PHE cc_start: 0.7605 (OUTLIER) cc_final: 0.6824 (m-80) REVERT: B 297 TRP cc_start: 0.8275 (m100) cc_final: 0.7957 (m100) REVERT: C 38 MET cc_start: 0.8232 (ptm) cc_final: 0.7955 (ptm) REVERT: E 86 LEU cc_start: 0.7974 (mt) cc_final: 0.7645 (mm) REVERT: E 218 ARG cc_start: 0.7386 (tpt170) cc_final: 0.7138 (tpm170) REVERT: E 230 MET cc_start: 0.5447 (ttp) cc_final: 0.5020 (tmm) REVERT: R 184 MET cc_start: 0.7900 (mmt) cc_final: 0.7583 (tpp) REVERT: R 275 TYR cc_start: 0.7373 (OUTLIER) cc_final: 0.6475 (t80) REVERT: R 337 CYS cc_start: 0.9135 (m) cc_final: 0.8669 (m) outliers start: 35 outliers final: 26 residues processed: 216 average time/residue: 0.2072 time to fit residues: 60.9790 Evaluate side-chains 216 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 188 time to evaluate : 0.876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 254 CYS Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 58 ILE Chi-restraints excluded: chain B residue 103 CYS Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 241 PHE Chi-restraints excluded: chain R residue 275 TYR Chi-restraints excluded: chain R residue 315 SER Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 368 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 23 optimal weight: 5.9990 chunk 61 optimal weight: 1.9990 chunk 99 optimal weight: 10.0000 chunk 81 optimal weight: 5.9990 chunk 77 optimal weight: 8.9990 chunk 17 optimal weight: 3.9990 chunk 97 optimal weight: 3.9990 chunk 14 optimal weight: 2.9990 chunk 2 optimal weight: 0.9980 chunk 67 optimal weight: 0.2980 chunk 105 optimal weight: 0.9980 overall best weight: 1.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 52 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4419 r_free = 0.4419 target = 0.208146 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3966 r_free = 0.3966 target = 0.164663 restraints weight = 12566.587| |-----------------------------------------------------------------------------| r_work (start): 0.3966 rms_B_bonded: 3.27 r_work: 0.3795 rms_B_bonded: 3.91 restraints_weight: 0.5000 r_work (final): 0.3795 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6867 moved from start: 0.4772 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 8995 Z= 0.165 Angle : 0.636 9.364 12220 Z= 0.332 Chirality : 0.044 0.154 1406 Planarity : 0.004 0.042 1546 Dihedral : 4.855 52.397 1234 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 12.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.28 % Favored : 96.72 % Rotamer: Outliers : 4.11 % Allowed : 18.35 % Favored : 77.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.58 (0.25), residues: 1129 helix: 1.63 (0.27), residues: 395 sheet: -0.25 (0.29), residues: 290 loop : -0.19 (0.30), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP B 211 HIS 0.003 0.001 HIS B 142 PHE 0.030 0.002 PHE B 241 TYR 0.037 0.002 TYR R 201 ARG 0.008 0.001 ARG B 134 Details of bonding type rmsd hydrogen bonds : bond 0.04083 ( 453) hydrogen bonds : angle 5.06799 ( 1281) SS BOND : bond 0.00477 ( 3) SS BOND : angle 1.37508 ( 6) covalent geometry : bond 0.00384 ( 8992) covalent geometry : angle 0.63528 (12214) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 226 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 187 time to evaluate : 0.983 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 ARG cc_start: 0.7748 (ttm-80) cc_final: 0.7418 (mtm-85) REVERT: A 242 ARG cc_start: 0.8711 (mtt180) cc_final: 0.8297 (mtt-85) REVERT: A 274 PHE cc_start: 0.7875 (t80) cc_final: 0.7272 (t80) REVERT: A 304 GLN cc_start: 0.8276 (tt0) cc_final: 0.8011 (tp40) REVERT: A 333 GLN cc_start: 0.7615 (tp40) cc_final: 0.7140 (tp-100) REVERT: A 337 ASP cc_start: 0.8198 (m-30) cc_final: 0.7858 (m-30) REVERT: B 96 ARG cc_start: 0.7744 (mtt180) cc_final: 0.7412 (mmt90) REVERT: B 220 GLN cc_start: 0.7612 (mm-40) cc_final: 0.6880 (mm-40) REVERT: B 234 PHE cc_start: 0.7627 (OUTLIER) cc_final: 0.6880 (m-80) REVERT: B 297 TRP cc_start: 0.8332 (m100) cc_final: 0.8082 (m100) REVERT: C 38 MET cc_start: 0.8238 (ptm) cc_final: 0.7958 (ptm) REVERT: E 230 MET cc_start: 0.5618 (ttp) cc_final: 0.5201 (tmm) REVERT: R 184 MET cc_start: 0.7871 (mmt) cc_final: 0.7565 (tpp) REVERT: R 275 TYR cc_start: 0.7401 (OUTLIER) cc_final: 0.6605 (t80) REVERT: R 337 CYS cc_start: 0.9165 (m) cc_final: 0.8685 (m) outliers start: 39 outliers final: 33 residues processed: 214 average time/residue: 0.2091 time to fit residues: 62.3236 Evaluate side-chains 213 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 178 time to evaluate : 1.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 254 CYS Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 58 ILE Chi-restraints excluded: chain B residue 103 CYS Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 285 LEU Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 215 VAL Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 241 PHE Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain R residue 275 TYR Chi-restraints excluded: chain R residue 315 SER Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 368 LEU Chi-restraints excluded: chain R residue 372 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 72 optimal weight: 0.9990 chunk 83 optimal weight: 0.8980 chunk 34 optimal weight: 2.9990 chunk 109 optimal weight: 0.9980 chunk 89 optimal weight: 2.9990 chunk 29 optimal weight: 2.9990 chunk 54 optimal weight: 4.9990 chunk 103 optimal weight: 4.9990 chunk 84 optimal weight: 10.0000 chunk 70 optimal weight: 3.9990 chunk 98 optimal weight: 2.9990 overall best weight: 1.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4411 r_free = 0.4411 target = 0.207210 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3928 r_free = 0.3928 target = 0.161405 restraints weight = 12545.049| |-----------------------------------------------------------------------------| r_work (start): 0.3929 rms_B_bonded: 3.09 r_work: 0.3787 rms_B_bonded: 3.83 restraints_weight: 0.5000 r_work (final): 0.3787 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6891 moved from start: 0.4922 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 8995 Z= 0.187 Angle : 0.671 9.676 12220 Z= 0.351 Chirality : 0.046 0.209 1406 Planarity : 0.004 0.043 1546 Dihedral : 5.024 54.298 1234 Min Nonbonded Distance : 2.371 Molprobity Statistics. All-atom Clashscore : 13.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.81 % Favored : 96.19 % Rotamer: Outliers : 4.01 % Allowed : 19.09 % Favored : 76.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.41 (0.25), residues: 1129 helix: 1.49 (0.27), residues: 395 sheet: -0.36 (0.29), residues: 289 loop : -0.25 (0.30), residues: 445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP B 339 HIS 0.003 0.001 HIS E 35 PHE 0.033 0.002 PHE B 241 TYR 0.036 0.002 TYR R 201 ARG 0.008 0.001 ARG B 134 Details of bonding type rmsd hydrogen bonds : bond 0.04270 ( 453) hydrogen bonds : angle 5.24881 ( 1281) SS BOND : bond 0.00518 ( 3) SS BOND : angle 1.50059 ( 6) covalent geometry : bond 0.00433 ( 8992) covalent geometry : angle 0.67061 (12214) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 182 time to evaluate : 0.932 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 208 ARG cc_start: 0.7851 (ttm-80) cc_final: 0.7504 (mtm-85) REVERT: A 242 ARG cc_start: 0.8717 (mtt180) cc_final: 0.8330 (mtt-85) REVERT: A 274 PHE cc_start: 0.7883 (t80) cc_final: 0.7300 (t80) REVERT: A 304 GLN cc_start: 0.8258 (tt0) cc_final: 0.7998 (tp40) REVERT: A 333 GLN cc_start: 0.7621 (tp40) cc_final: 0.7108 (tp-100) REVERT: A 337 ASP cc_start: 0.8220 (m-30) cc_final: 0.7866 (m-30) REVERT: B 96 ARG cc_start: 0.7783 (mtt180) cc_final: 0.7439 (mmt90) REVERT: B 215 GLU cc_start: 0.7290 (tm-30) cc_final: 0.5473 (tm-30) REVERT: B 217 MET cc_start: 0.7794 (mtp) cc_final: 0.7557 (ptp) REVERT: B 220 GLN cc_start: 0.7522 (mm-40) cc_final: 0.6809 (mm-40) REVERT: B 234 PHE cc_start: 0.7594 (OUTLIER) cc_final: 0.6764 (m-80) REVERT: B 297 TRP cc_start: 0.8383 (m100) cc_final: 0.8104 (m100) REVERT: C 38 MET cc_start: 0.8256 (ptm) cc_final: 0.8011 (ptm) REVERT: C 47 GLU cc_start: 0.8016 (tp30) cc_final: 0.7775 (tp30) REVERT: E 78 THR cc_start: 0.5450 (m) cc_final: 0.5177 (p) REVERT: E 85 SER cc_start: 0.8503 (m) cc_final: 0.8104 (p) REVERT: E 218 ARG cc_start: 0.7389 (tpt170) cc_final: 0.7170 (tpm170) REVERT: E 230 MET cc_start: 0.5604 (ttp) cc_final: 0.5171 (tmm) REVERT: R 173 MET cc_start: 0.6192 (ptt) cc_final: 0.5924 (ptp) REVERT: R 184 MET cc_start: 0.7909 (mmt) cc_final: 0.7598 (tpp) REVERT: R 275 TYR cc_start: 0.7504 (OUTLIER) cc_final: 0.6731 (t80) REVERT: R 337 CYS cc_start: 0.9137 (m) cc_final: 0.8612 (m) outliers start: 38 outliers final: 35 residues processed: 208 average time/residue: 0.2087 time to fit residues: 60.1646 Evaluate side-chains 215 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 178 time to evaluate : 0.891 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 254 CYS Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 58 ILE Chi-restraints excluded: chain B residue 103 CYS Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 285 LEU Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 21 MET Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 215 VAL Chi-restraints excluded: chain R residue 231 LEU Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 241 PHE Chi-restraints excluded: chain R residue 242 ILE Chi-restraints excluded: chain R residue 275 TYR Chi-restraints excluded: chain R residue 279 LEU Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain R residue 349 LEU Chi-restraints excluded: chain R residue 368 LEU Chi-restraints excluded: chain R residue 372 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 103 optimal weight: 4.9990 chunk 54 optimal weight: 2.9990 chunk 30 optimal weight: 1.9990 chunk 74 optimal weight: 0.4980 chunk 71 optimal weight: 1.9990 chunk 51 optimal weight: 4.9990 chunk 79 optimal weight: 0.9990 chunk 85 optimal weight: 0.7980 chunk 8 optimal weight: 5.9990 chunk 55 optimal weight: 0.7980 chunk 67 optimal weight: 0.9980 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4443 r_free = 0.4443 target = 0.210503 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3974 r_free = 0.3974 target = 0.165242 restraints weight = 12452.856| |-----------------------------------------------------------------------------| r_work (start): 0.3974 rms_B_bonded: 3.05 r_work: 0.3833 rms_B_bonded: 3.82 restraints_weight: 0.5000 r_work (final): 0.3833 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6821 moved from start: 0.4987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 8995 Z= 0.135 Angle : 0.649 10.699 12220 Z= 0.336 Chirality : 0.044 0.183 1406 Planarity : 0.004 0.041 1546 Dihedral : 4.879 53.344 1234 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 12.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.83 % Favored : 97.17 % Rotamer: Outliers : 3.69 % Allowed : 19.41 % Favored : 76.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.25), residues: 1129 helix: 1.57 (0.27), residues: 395 sheet: -0.21 (0.29), residues: 301 loop : -0.18 (0.31), residues: 433 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP B 211 HIS 0.003 0.001 HIS E 35 PHE 0.033 0.002 PHE B 241 TYR 0.034 0.002 TYR R 201 ARG 0.009 0.000 ARG B 134 Details of bonding type rmsd hydrogen bonds : bond 0.04001 ( 453) hydrogen bonds : angle 5.06568 ( 1281) SS BOND : bond 0.00511 ( 3) SS BOND : angle 1.27748 ( 6) covalent geometry : bond 0.00304 ( 8992) covalent geometry : angle 0.64832 (12214) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2258 Ramachandran restraints generated. 1129 Oldfield, 0 Emsley, 1129 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 228 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 193 time to evaluate : 0.899 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 196 PHE cc_start: 0.8140 (m-80) cc_final: 0.7822 (m-80) REVERT: A 208 ARG cc_start: 0.7855 (ttm-80) cc_final: 0.7504 (mtm-85) REVERT: A 242 ARG cc_start: 0.8752 (mtt180) cc_final: 0.8326 (mtt-85) REVERT: A 274 PHE cc_start: 0.7858 (t80) cc_final: 0.7286 (t80) REVERT: A 304 GLN cc_start: 0.8157 (tt0) cc_final: 0.7799 (tp40) REVERT: A 309 ASP cc_start: 0.8201 (m-30) cc_final: 0.7869 (p0) REVERT: A 333 GLN cc_start: 0.7559 (tp40) cc_final: 0.7100 (tp-100) REVERT: A 337 ASP cc_start: 0.8178 (m-30) cc_final: 0.7819 (m-30) REVERT: B 96 ARG cc_start: 0.7726 (mtt180) cc_final: 0.7448 (mmt90) REVERT: B 220 GLN cc_start: 0.7483 (mm-40) cc_final: 0.6759 (mm-40) REVERT: B 234 PHE cc_start: 0.7586 (OUTLIER) cc_final: 0.6840 (m-80) REVERT: B 297 TRP cc_start: 0.8313 (m100) cc_final: 0.8000 (m100) REVERT: C 38 MET cc_start: 0.8288 (ptm) cc_final: 0.8028 (ptm) REVERT: E 85 SER cc_start: 0.8488 (m) cc_final: 0.8078 (p) REVERT: E 138 ILE cc_start: 0.5848 (mm) cc_final: 0.5647 (mm) REVERT: E 218 ARG cc_start: 0.7463 (tpt170) cc_final: 0.7231 (tpm170) REVERT: E 230 MET cc_start: 0.5428 (ttp) cc_final: 0.5040 (tmm) REVERT: R 173 MET cc_start: 0.6134 (ptt) cc_final: 0.5862 (ptp) REVERT: R 184 MET cc_start: 0.7804 (mmt) cc_final: 0.7498 (tpp) REVERT: R 275 TYR cc_start: 0.7373 (OUTLIER) cc_final: 0.6551 (t80) REVERT: R 337 CYS cc_start: 0.9137 (m) cc_final: 0.8655 (m) outliers start: 35 outliers final: 29 residues processed: 219 average time/residue: 0.1986 time to fit residues: 59.7229 Evaluate side-chains 221 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 190 time to evaluate : 0.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ILE Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 254 CYS Chi-restraints excluded: chain A residue 284 THR Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 58 ILE Chi-restraints excluded: chain B residue 103 CYS Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain B residue 331 SER Chi-restraints excluded: chain C residue 21 MET Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 52 SER Chi-restraints excluded: chain E residue 144 THR Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain E residue 238 THR Chi-restraints excluded: chain R residue 183 THR Chi-restraints excluded: chain R residue 231 LEU Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 241 PHE Chi-restraints excluded: chain R residue 275 TYR Chi-restraints excluded: chain R residue 315 SER Chi-restraints excluded: chain R residue 336 VAL Chi-restraints excluded: chain R residue 368 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 32 optimal weight: 0.9980 chunk 53 optimal weight: 1.9990 chunk 17 optimal weight: 2.9990 chunk 48 optimal weight: 2.9990 chunk 57 optimal weight: 5.9990 chunk 10 optimal weight: 1.9990 chunk 21 optimal weight: 0.8980 chunk 28 optimal weight: 1.9990 chunk 56 optimal weight: 7.9990 chunk 15 optimal weight: 5.9990 chunk 50 optimal weight: 0.7980 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 266 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4431 r_free = 0.4431 target = 0.209147 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3955 r_free = 0.3955 target = 0.163537 restraints weight = 12418.621| |-----------------------------------------------------------------------------| r_work (start): 0.3957 rms_B_bonded: 3.06 r_work: 0.3812 rms_B_bonded: 3.87 restraints_weight: 0.5000 r_work (final): 0.3812 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6867 moved from start: 0.5110 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 8995 Z= 0.166 Angle : 0.673 9.702 12220 Z= 0.350 Chirality : 0.045 0.191 1406 Planarity : 0.004 0.046 1546 Dihedral : 4.947 55.444 1234 Min Nonbonded Distance : 2.376 Molprobity Statistics. All-atom Clashscore : 12.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 3.69 % Allowed : 19.83 % Favored : 76.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.25), residues: 1129 helix: 1.49 (0.27), residues: 394 sheet: -0.21 (0.29), residues: 297 loop : -0.31 (0.30), residues: 438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP E 47 HIS 0.005 0.001 HIS B 266 PHE 0.038 0.002 PHE B 241 TYR 0.033 0.002 TYR R 201 ARG 0.008 0.001 ARG B 134 Details of bonding type rmsd hydrogen bonds : bond 0.04155 ( 453) hydrogen bonds : angle 5.12024 ( 1281) SS BOND : bond 0.00488 ( 3) SS BOND : angle 1.32556 ( 6) covalent geometry : bond 0.00388 ( 8992) covalent geometry : angle 0.67285 (12214) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4169.94 seconds wall clock time: 73 minutes 14.77 seconds (4394.77 seconds total)