Starting phenix.real_space_refine on Sat Aug 3 14:08:41 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc9_37435/08_2024/8wc9_37435_neut.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc9_37435/08_2024/8wc9_37435.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc9_37435/08_2024/8wc9_37435.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc9_37435/08_2024/8wc9_37435.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc9_37435/08_2024/8wc9_37435_neut.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wc9_37435/08_2024/8wc9_37435_neut.cif" } resolution = 3.2 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= 0.000 sd= 0.034 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: 5 Type Number sf(0) Gaussians Br 1 7.06 5 S 59 5.16 5 C 5350 2.51 5 N 1430 2.21 5 O 1554 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 390": "OE1" <-> "OE2" Residue "B GLU 172": "OE1" <-> "OE2" Residue "R PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 85": "OE1" <-> "OE2" Residue "R ASP 119": "OD1" <-> "OD2" Residue "R PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 220": "OE1" <-> "OE2" Residue "S GLU 234": "OE1" <-> "OE2" Residue "S PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/chem_data/mon_lib" Total number of atoms: 8394 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1801 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 5, 'TRANS': 215} Chain breaks: 5 Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 35 Unresolved non-hydrogen dihedrals: 23 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "B" Number of atoms: 2521 Number of conformers: 1 Conformer: "" Number of residues, atoms: 337, 2521 Classifications: {'peptide': 337} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 5, 'TRANS': 331} Chain breaks: 1 Unresolved non-hydrogen bonds: 75 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 59 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 4, 'GLU:plan': 4, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 56 Chain: "R" Number of atoms: 1932 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 1932 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 44} Link IDs: {'PTRANS': 12, 'TRANS': 248} Chain breaks: 2 Unresolved non-hydrogen bonds: 156 Unresolved non-hydrogen angles: 192 Unresolved non-hydrogen dihedrals: 129 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 4, 'ARG:plan': 4, 'PHE:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 67 Chain: "S" Number of atoms: 1737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1737 Classifications: {'peptide': 232} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 10, 'TRANS': 221} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 56 Unresolved non-hydrogen dihedrals: 39 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2, 'TYR:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 32 Chain: "Y" Number of atoms: 393 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 393 Classifications: {'peptide': 56} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 4, 'TRANS': 51} Unresolved non-hydrogen bonds: 40 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 35 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "R" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Unusual residues: {'VMT': 1} Classifications: {'undetermined': 1} Time building chain proxies: 4.98, per 1000 atoms: 0.59 Number of scatterers: 8394 At special positions: 0 Unit cell: (87.55, 122.4, 121.55, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Br 1 34.99 S 59 16.00 O 1554 8.00 N 1430 7.00 C 5350 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS R 95 " - pdb=" SG CYS R 181 " distance=2.03 Simple disulfide: pdb=" SG CYS S 22 " - pdb=" SG CYS S 96 " distance=2.04 Simple disulfide: pdb=" SG CYS S 159 " - pdb=" SG CYS S 229 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 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: 2.90 Conformation dependent library (CDL) restraints added in 1.5 seconds 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2074 Finding SS restraints... Secondary structure from input PDB file: 28 helices and 15 sheets defined 36.4% alpha, 19.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.86 Creating SS restraints... Processing helix chain 'A' and resid 16 through 39 removed outlier: 3.684A pdb=" N LYS A 32 " --> pdb=" O LYS A 28 " (cutoff:3.500A) Processing helix chain 'A' and resid 52 through 57 removed outlier: 3.536A pdb=" N ILE A 56 " --> pdb=" O GLY A 52 " (cutoff:3.500A) Processing helix chain 'A' and resid 233 through 239 removed outlier: 3.547A pdb=" N GLN A 236 " --> pdb=" O LYS A 233 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N CYS A 237 " --> pdb=" O TRP A 234 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N PHE A 238 " --> pdb=" O ILE A 235 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASN A 239 " --> pdb=" O GLN A 236 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 233 through 239' Processing helix chain 'A' and resid 266 through 277 Processing helix chain 'A' and resid 295 through 303 Processing helix chain 'A' and resid 307 through 312 removed outlier: 4.177A pdb=" N TYR A 311 " --> pdb=" O LYS A 307 " (cutoff:3.500A) Processing helix chain 'A' and resid 313 through 316 removed outlier: 3.502A pdb=" N ALA A 316 " --> pdb=" O PRO A 313 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 313 through 316' Processing helix chain 'A' and resid 331 through 351 removed outlier: 3.666A pdb=" N THR A 335 " --> pdb=" O ASP A 331 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE A 348 " --> pdb=" O GLU A 344 " (cutoff:3.500A) Processing helix chain 'A' and resid 370 through 391 Processing helix chain 'B' and resid 4 through 24 removed outlier: 3.566A pdb=" N ARG B 19 " --> pdb=" O LYS B 15 " (cutoff:3.500A) Processing helix chain 'B' and resid 31 through 35 Processing helix chain 'R' and resid 25 through 28 Processing helix chain 'R' and resid 29 through 49 removed outlier: 3.585A pdb=" N ILE R 33 " --> pdb=" O MET R 29 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASN R 40 " --> pdb=" O THR R 36 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N HIS R 49 " --> pdb=" O ILE R 45 " (cutoff:3.500A) Processing helix chain 'R' and resid 55 through 86 removed outlier: 3.531A pdb=" N TRP R 59 " --> pdb=" O THR R 55 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LEU R 60 " --> pdb=" O PRO R 56 " (cutoff:3.500A) Proline residue: R 77 - end of helix removed outlier: 4.087A pdb=" N GLU R 85 " --> pdb=" O VAL R 81 " (cutoff:3.500A) Processing helix chain 'R' and resid 91 through 125 removed outlier: 3.595A pdb=" N CYS R 95 " --> pdb=" O GLY R 91 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LYS R 96 " --> pdb=" O GLU R 92 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N VAL R 97 " --> pdb=" O ILE R 93 " (cutoff:3.500A) Processing helix chain 'R' and resid 129 through 134 Processing helix chain 'R' and resid 135 through 156 removed outlier: 3.585A pdb=" N ILE R 139 " --> pdb=" O ASN R 135 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LEU R 140 " --> pdb=" O ILE R 136 " (cutoff:3.500A) Proline residue: R 150 - end of helix Processing helix chain 'R' and resid 167 through 177 removed outlier: 3.974A pdb=" N TYR R 171 " --> pdb=" O VAL R 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 186 through 198 removed outlier: 3.754A pdb=" N VAL R 191 " --> pdb=" O LYS R 187 " (cutoff:3.500A) Processing helix chain 'R' and resid 198 through 207 Processing helix chain 'R' and resid 207 through 220 removed outlier: 3.776A pdb=" N ARG R 211 " --> pdb=" O PHE R 207 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE R 212 " --> pdb=" O VAL R 208 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N TYR R 213 " --> pdb=" O TYR R 209 " (cutoff:3.500A) Processing helix chain 'R' and resid 246 through 275 removed outlier: 4.365A pdb=" N ILE R 252 " --> pdb=" O LYS R 248 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N MET R 253 " --> pdb=" O THR R 249 " (cutoff:3.500A) Proline residue: R 263 - end of helix Proline residue: R 272 - end of helix Processing helix chain 'R' and resid 279 through 303 removed outlier: 3.773A pdb=" N ASN R 283 " --> pdb=" O PRO R 279 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN R 293 " --> pdb=" O PHE R 289 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N SER R 294 " --> pdb=" O GLY R 290 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA R 295 " --> pdb=" O TYR R 291 " (cutoff:3.500A) Proline residue: R 298 - end of helix Processing helix chain 'R' and resid 305 through 310 Processing helix chain 'S' and resid 28 through 32 removed outlier: 4.023A pdb=" N PHE S 32 " --> pdb=" O PHE S 29 " (cutoff:3.500A) Processing helix chain 'Y' and resid 9 through 24 removed outlier: 3.756A pdb=" N ASN Y 24 " --> pdb=" O LYS Y 20 " (cutoff:3.500A) Processing helix chain 'Y' and resid 29 through 34 Processing helix chain 'Y' and resid 35 through 44 Processing sheet with id=AA1, first strand: chain 'A' and resid 209 through 213 removed outlier: 3.903A pdb=" N PHE A 212 " --> pdb=" O PHE A 219 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N LEU A 44 " --> pdb=" O ILE A 245 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 248 through 249 removed outlier: 6.300A pdb=" N VAL A 248 " --> pdb=" O ASN A 292 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 47 through 51 removed outlier: 3.861A pdb=" N ARG B 49 " --> pdb=" O ILE B 338 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ILE B 338 " --> pdb=" O ARG B 49 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.800A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU B 70 " --> pdb=" O TRP B 82 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N HIS B 91 " --> pdb=" O ILE B 81 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 104 through 105 removed outlier: 3.724A pdb=" N ARG B 137 " --> pdb=" O ILE B 123 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.598A pdb=" N SER B 160 " --> pdb=" O SER B 147 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N CYS B 149 " --> pdb=" O VAL B 158 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N VAL B 158 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ILE B 157 " --> pdb=" O TRP B 169 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N THR B 165 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N CYS B 166 " --> pdb=" O THR B 179 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N THR B 179 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N LEU B 168 " --> pdb=" O THR B 177 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN B 175 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 187 through 191 removed outlier: 4.232A pdb=" N SER B 207 " --> pdb=" O ALA B 203 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU B 210 " --> pdb=" O GLN B 220 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 229 through 234 removed outlier: 4.497A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.509A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N CYS B 294 " --> pdb=" O VAL B 307 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N VAL B 307 " --> pdb=" O CYS B 294 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N VAL B 296 " --> pdb=" O ALA B 305 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'S' and resid 3 through 7 Processing sheet with id=AB2, first strand: chain 'S' and resid 10 through 12 Processing sheet with id=AB3, first strand: chain 'S' and resid 58 through 60 removed outlier: 6.627A pdb=" N TRP S 36 " --> pdb=" O VAL S 48 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N TYR S 50 " --> pdb=" O MET S 34 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N MET S 34 " --> pdb=" O TYR S 50 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL S 97 " --> pdb=" O HIS S 35 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'S' and resid 140 through 142 Processing sheet with id=AB5, first strand: chain 'S' and resid 146 through 148 removed outlier: 3.850A pdb=" N GLU S 246 " --> pdb=" O VAL S 147 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N THR S 243 " --> pdb=" O TYR S 227 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N TYR S 227 " --> pdb=" O THR S 243 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'S' and resid 194 through 195 removed outlier: 3.663A pdb=" N ILE S 189 " --> pdb=" O TRP S 176 " (cutoff:3.500A) 365 hydrogen bonds defined for protein. 1050 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: 2.20 Time building geometry restraints manager: 3.21 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.33: 1698 1.33 - 1.48: 3286 1.48 - 1.63: 3505 1.63 - 1.79: 14 1.79 - 1.94: 72 Bond restraints: 8575 Sorted by residual: bond pdb=" CA ALA R 302 " pdb=" C ALA R 302 " ideal model delta sigma weight residual 1.525 1.449 0.076 1.11e-02 8.12e+03 4.67e+01 bond pdb=" C ASP R 126 " pdb=" O ASP R 126 " ideal model delta sigma weight residual 1.249 1.204 0.045 8.50e-03 1.38e+04 2.84e+01 bond pdb=" C ALA B 113 " pdb=" O ALA B 113 " ideal model delta sigma weight residual 1.234 1.176 0.058 1.26e-02 6.30e+03 2.11e+01 bond pdb=" C VAL R 208 " pdb=" O VAL R 208 " ideal model delta sigma weight residual 1.238 1.177 0.060 1.32e-02 5.74e+03 2.09e+01 bond pdb=" C GLY B 116 " pdb=" O GLY B 116 " ideal model delta sigma weight residual 1.235 1.174 0.061 1.35e-02 5.49e+03 2.02e+01 ... (remaining 8570 not shown) Histogram of bond angle deviations from ideal: 99.23 - 106.80: 236 106.80 - 114.36: 4878 114.36 - 121.92: 4722 121.92 - 129.48: 1749 129.48 - 137.05: 68 Bond angle restraints: 11653 Sorted by residual: angle pdb=" N SER B 334 " pdb=" CA SER B 334 " pdb=" C SER B 334 " ideal model delta sigma weight residual 112.58 124.09 -11.51 1.22e+00 6.72e-01 8.91e+01 angle pdb=" N SER R 46 " pdb=" CA SER R 46 " pdb=" C SER R 46 " ideal model delta sigma weight residual 112.89 104.68 8.21 1.24e+00 6.50e-01 4.38e+01 angle pdb=" N ILE R 200 " pdb=" CA ILE R 200 " pdb=" CB ILE R 200 " ideal model delta sigma weight residual 110.50 114.57 -4.07 6.30e-01 2.52e+00 4.18e+01 angle pdb=" C ILE R 32 " pdb=" CA ILE R 32 " pdb=" CB ILE R 32 " ideal model delta sigma weight residual 111.88 104.01 7.87 1.28e+00 6.10e-01 3.78e+01 angle pdb=" N ASN B 119 " pdb=" CA ASN B 119 " pdb=" C ASN B 119 " ideal model delta sigma weight residual 111.74 119.77 -8.03 1.35e+00 5.49e-01 3.54e+01 ... (remaining 11648 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.16: 4389 14.16 - 28.31: 441 28.31 - 42.46: 157 42.46 - 56.62: 32 56.62 - 70.77: 13 Dihedral angle restraints: 5032 sinusoidal: 1823 harmonic: 3209 Sorted by residual: dihedral pdb=" N SER B 334 " pdb=" C SER B 334 " pdb=" CA SER B 334 " pdb=" CB SER B 334 " ideal model delta harmonic sigma weight residual 122.80 136.44 -13.64 0 2.50e+00 1.60e-01 2.98e+01 dihedral pdb=" C SER B 334 " pdb=" N SER B 334 " pdb=" CA SER B 334 " pdb=" CB SER B 334 " ideal model delta harmonic sigma weight residual -122.60 -135.71 13.11 0 2.50e+00 1.60e-01 2.75e+01 dihedral pdb=" CB CYS S 22 " pdb=" SG CYS S 22 " pdb=" SG CYS S 96 " pdb=" CB CYS S 96 " ideal model delta sinusoidal sigma weight residual 93.00 57.43 35.57 1 1.00e+01 1.00e-02 1.79e+01 ... (remaining 5029 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.121: 1273 0.121 - 0.241: 47 0.241 - 0.362: 9 0.362 - 0.482: 2 0.482 - 0.603: 1 Chirality restraints: 1332 Sorted by residual: chirality pdb=" CA SER B 334 " pdb=" N SER B 334 " pdb=" C SER B 334 " pdb=" CB SER B 334 " both_signs ideal model delta sigma weight residual False 2.51 1.91 0.60 2.00e-01 2.50e+01 9.09e+00 chirality pdb=" CA PRO R 298 " pdb=" N PRO R 298 " pdb=" C PRO R 298 " pdb=" CB PRO R 298 " both_signs ideal model delta sigma weight residual False 2.72 2.24 0.48 2.00e-01 2.50e+01 5.81e+00 chirality pdb=" CA ASN R 40 " pdb=" N ASN R 40 " pdb=" C ASN R 40 " pdb=" CB ASN R 40 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.83e+00 ... (remaining 1329 not shown) Planarity restraints: 1480 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE R 200 " -0.068 5.00e-02 4.00e+02 1.04e-01 1.74e+01 pdb=" N PRO R 201 " 0.180 5.00e-02 4.00e+02 pdb=" CA PRO R 201 " -0.054 5.00e-02 4.00e+02 pdb=" CD PRO R 201 " -0.058 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA TYR R 301 " -0.017 2.00e-02 2.50e+03 3.29e-02 1.08e+01 pdb=" C TYR R 301 " 0.057 2.00e-02 2.50e+03 pdb=" O TYR R 301 " -0.021 2.00e-02 2.50e+03 pdb=" N ALA R 302 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA R 193 " 0.013 2.00e-02 2.50e+03 2.51e-02 6.31e+00 pdb=" C ALA R 193 " -0.043 2.00e-02 2.50e+03 pdb=" O ALA R 193 " 0.016 2.00e-02 2.50e+03 pdb=" N PHE R 194 " 0.015 2.00e-02 2.50e+03 ... (remaining 1477 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 1012 2.74 - 3.28: 7891 3.28 - 3.82: 12822 3.82 - 4.36: 15008 4.36 - 4.90: 26922 Nonbonded interactions: 63655 Sorted by model distance: nonbonded pdb=" OG1 THR R 55 " pdb=" OD1 ASN R 58 " model vdw 2.205 3.040 nonbonded pdb=" OG1 THR B 86 " pdb=" OD1 ASN B 88 " model vdw 2.217 3.040 nonbonded pdb=" ND2 ASN B 119 " pdb=" O THR B 143 " model vdw 2.281 3.120 nonbonded pdb=" NH1 ARG S 180 " pdb=" OE1 GLN S 186 " model vdw 2.286 3.120 nonbonded pdb=" NE2 GLN S 3 " pdb=" OG SER S 25 " model vdw 2.289 3.120 ... (remaining 63650 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: 4.050 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: 0.000 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 23.980 Find NCS groups from input model: 0.100 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.470 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 30.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7987 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.076 8575 Z= 0.485 Angle : 0.907 12.047 11653 Z= 0.575 Chirality : 0.064 0.603 1332 Planarity : 0.006 0.104 1480 Dihedral : 13.812 70.775 2949 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 9.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.47 % Favored : 94.53 % Rotamer: Outliers : 1.16 % Allowed : 2.43 % Favored : 96.41 % Cbeta Deviations : 0.29 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.70 (0.26), residues: 1079 helix: 0.73 (0.28), residues: 369 sheet: -0.03 (0.33), residues: 257 loop : -1.73 (0.27), residues: 453 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP R 307 HIS 0.005 0.001 HIS A 357 PHE 0.017 0.002 PHE R 198 TYR 0.023 0.002 TYR R 287 ARG 0.006 0.000 ARG S 98 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 146 time to evaluate : 0.946 Fit side-chains revert: symmetry clash REVERT: A 274 LYS cc_start: 0.7817 (ptmt) cc_final: 0.7296 (pttp) REVERT: A 390 GLU cc_start: 0.7904 (tp30) cc_final: 0.7703 (tp30) REVERT: B 301 LYS cc_start: 0.8614 (mtmm) cc_final: 0.8262 (mtmm) REVERT: R 50 PHE cc_start: 0.7125 (OUTLIER) cc_final: 0.5807 (t80) outliers start: 10 outliers final: 4 residues processed: 154 average time/residue: 0.2026 time to fit residues: 42.7038 Evaluate side-chains 133 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 128 time to evaluate : 0.973 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain R residue 42 ILE Chi-restraints excluded: chain R residue 50 PHE Chi-restraints excluded: chain R residue 126 ASP Chi-restraints excluded: chain R residue 191 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 92 optimal weight: 9.9990 chunk 82 optimal weight: 9.9990 chunk 45 optimal weight: 0.9980 chunk 28 optimal weight: 3.9990 chunk 55 optimal weight: 7.9990 chunk 44 optimal weight: 1.9990 chunk 85 optimal weight: 0.6980 chunk 33 optimal weight: 0.6980 chunk 51 optimal weight: 0.9990 chunk 63 optimal weight: 0.6980 chunk 98 optimal weight: 0.8980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 44 GLN B 75 GLN B 239 ASN B 340 ASN R 52 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7907 moved from start: 0.1450 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 8575 Z= 0.169 Angle : 0.557 6.589 11653 Z= 0.297 Chirality : 0.043 0.172 1332 Planarity : 0.004 0.042 1480 Dihedral : 5.535 64.434 1199 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 5.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 1.27 % Allowed : 9.15 % Favored : 89.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.26), residues: 1079 helix: 1.41 (0.29), residues: 362 sheet: 0.08 (0.33), residues: 272 loop : -1.82 (0.26), residues: 445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 297 HIS 0.005 0.001 HIS A 362 PHE 0.014 0.001 PHE R 303 TYR 0.023 0.001 TYR R 287 ARG 0.006 0.000 ARG A 280 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 129 time to evaluate : 0.817 Fit side-chains revert: symmetry clash REVERT: A 274 LYS cc_start: 0.7854 (ptmt) cc_final: 0.7346 (pttp) REVERT: B 301 LYS cc_start: 0.8498 (mtmm) cc_final: 0.8277 (mtmm) REVERT: R 50 PHE cc_start: 0.7176 (OUTLIER) cc_final: 0.5835 (t80) REVERT: R 119 ASP cc_start: 0.8443 (t0) cc_final: 0.8182 (t0) REVERT: S 18 ARG cc_start: 0.7912 (mmm-85) cc_final: 0.7702 (mmm160) outliers start: 11 outliers final: 6 residues processed: 136 average time/residue: 0.2132 time to fit residues: 39.3707 Evaluate side-chains 127 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 120 time to evaluate : 0.885 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 54 SER Chi-restraints excluded: chain R residue 50 PHE Chi-restraints excluded: chain R residue 79 SER Chi-restraints excluded: chain R residue 117 SER Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 126 ASP Chi-restraints excluded: chain R residue 191 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 55 optimal weight: 6.9990 chunk 30 optimal weight: 2.9990 chunk 82 optimal weight: 9.9990 chunk 67 optimal weight: 7.9990 chunk 27 optimal weight: 2.9990 chunk 99 optimal weight: 6.9990 chunk 107 optimal weight: 5.9990 chunk 88 optimal weight: 0.8980 chunk 98 optimal weight: 2.9990 chunk 33 optimal weight: 2.9990 chunk 79 optimal weight: 5.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 294 GLN B 44 GLN B 75 GLN ** R 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8024 moved from start: 0.1544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 8575 Z= 0.352 Angle : 0.635 9.392 11653 Z= 0.339 Chirality : 0.046 0.226 1332 Planarity : 0.004 0.042 1480 Dihedral : 5.645 63.136 1195 Min Nonbonded Distance : 2.549 Molprobity Statistics. All-atom Clashscore : 5.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer: Outliers : 1.85 % Allowed : 13.33 % Favored : 84.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.54 (0.26), residues: 1079 helix: 1.18 (0.28), residues: 370 sheet: 0.02 (0.33), residues: 270 loop : -2.00 (0.26), residues: 439 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 63 HIS 0.007 0.002 HIS R 62 PHE 0.013 0.002 PHE B 199 TYR 0.019 0.002 TYR S 190 ARG 0.004 0.001 ARG A 280 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 127 time to evaluate : 0.880 Fit side-chains revert: symmetry clash REVERT: A 274 LYS cc_start: 0.7970 (ptmt) cc_final: 0.7467 (pttp) REVERT: B 301 LYS cc_start: 0.8656 (mtmm) cc_final: 0.8359 (mtmm) REVERT: R 50 PHE cc_start: 0.7155 (OUTLIER) cc_final: 0.5841 (t80) REVERT: R 119 ASP cc_start: 0.8435 (t0) cc_final: 0.8151 (t0) outliers start: 16 outliers final: 10 residues processed: 138 average time/residue: 0.2001 time to fit residues: 38.3293 Evaluate side-chains 135 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 124 time to evaluate : 0.900 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 54 SER Chi-restraints excluded: chain B residue 18 ILE Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain R residue 50 PHE Chi-restraints excluded: chain R residue 79 SER Chi-restraints excluded: chain R residue 117 SER Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 126 ASP Chi-restraints excluded: chain R residue 148 SER Chi-restraints excluded: chain R residue 167 VAL Chi-restraints excluded: chain R residue 268 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 97 optimal weight: 4.9990 chunk 74 optimal weight: 0.0980 chunk 51 optimal weight: 2.9990 chunk 10 optimal weight: 2.9990 chunk 47 optimal weight: 0.8980 chunk 66 optimal weight: 0.8980 chunk 99 optimal weight: 6.9990 chunk 105 optimal weight: 9.9990 chunk 94 optimal weight: 9.9990 chunk 28 optimal weight: 1.9990 chunk 87 optimal weight: 6.9990 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 44 GLN ** R 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 183 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7977 moved from start: 0.1786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 8575 Z= 0.208 Angle : 0.551 6.395 11653 Z= 0.295 Chirality : 0.043 0.213 1332 Planarity : 0.004 0.041 1480 Dihedral : 5.220 61.328 1194 Min Nonbonded Distance : 2.577 Molprobity Statistics. All-atom Clashscore : 5.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 1.85 % Allowed : 15.53 % Favored : 82.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.34 (0.26), residues: 1079 helix: 1.38 (0.29), residues: 364 sheet: -0.03 (0.32), residues: 275 loop : -1.76 (0.27), residues: 440 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 63 HIS 0.005 0.001 HIS A 362 PHE 0.012 0.001 PHE B 199 TYR 0.014 0.001 TYR S 190 ARG 0.005 0.000 ARG A 280 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 124 time to evaluate : 0.927 Fit side-chains revert: symmetry clash REVERT: A 274 LYS cc_start: 0.7959 (ptmt) cc_final: 0.7453 (pttp) REVERT: B 301 LYS cc_start: 0.8560 (mtmm) cc_final: 0.8329 (mtmm) REVERT: R 50 PHE cc_start: 0.7123 (OUTLIER) cc_final: 0.5888 (t80) REVERT: R 119 ASP cc_start: 0.8481 (t0) cc_final: 0.8196 (t0) outliers start: 16 outliers final: 9 residues processed: 137 average time/residue: 0.2105 time to fit residues: 39.1889 Evaluate side-chains 130 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 120 time to evaluate : 0.831 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 276 ILE Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain R residue 50 PHE Chi-restraints excluded: chain R residue 79 SER Chi-restraints excluded: chain R residue 117 SER Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 296 LEU Chi-restraints excluded: chain S residue 183 GLN Chi-restraints excluded: chain S residue 238 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 59 optimal weight: 5.9990 chunk 1 optimal weight: 1.9990 chunk 78 optimal weight: 4.9990 chunk 43 optimal weight: 0.8980 chunk 89 optimal weight: 10.0000 chunk 72 optimal weight: 0.8980 chunk 0 optimal weight: 2.9990 chunk 53 optimal weight: 0.0370 chunk 94 optimal weight: 5.9990 chunk 26 optimal weight: 0.7980 chunk 35 optimal weight: 0.3980 overall best weight: 0.6058 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 271 ASN ** R 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7917 moved from start: 0.2048 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 8575 Z= 0.138 Angle : 0.505 5.492 11653 Z= 0.271 Chirality : 0.042 0.218 1332 Planarity : 0.004 0.040 1480 Dihedral : 4.489 50.881 1192 Min Nonbonded Distance : 2.529 Molprobity Statistics. All-atom Clashscore : 4.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.80 % Favored : 96.20 % Rotamer: Outliers : 1.62 % Allowed : 16.92 % Favored : 81.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.09 (0.26), residues: 1079 helix: 1.62 (0.29), residues: 364 sheet: 0.06 (0.32), residues: 275 loop : -1.61 (0.28), residues: 440 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 297 HIS 0.005 0.001 HIS A 362 PHE 0.010 0.001 PHE B 199 TYR 0.021 0.001 TYR R 287 ARG 0.006 0.000 ARG A 280 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 128 time to evaluate : 0.864 Fit side-chains revert: symmetry clash REVERT: A 274 LYS cc_start: 0.7907 (ptmt) cc_final: 0.7440 (pttp) REVERT: B 303 ASP cc_start: 0.7353 (m-30) cc_final: 0.7093 (m-30) REVERT: R 50 PHE cc_start: 0.7243 (OUTLIER) cc_final: 0.5696 (t80) REVERT: R 119 ASP cc_start: 0.8393 (t70) cc_final: 0.8124 (t0) outliers start: 14 outliers final: 6 residues processed: 139 average time/residue: 0.2135 time to fit residues: 40.3335 Evaluate side-chains 130 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 123 time to evaluate : 0.849 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 276 ILE Chi-restraints excluded: chain A residue 311 TYR Chi-restraints excluded: chain R residue 50 PHE Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 117 SER Chi-restraints excluded: chain R residue 296 LEU Chi-restraints excluded: chain S residue 238 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 94 optimal weight: 7.9990 chunk 20 optimal weight: 0.7980 chunk 61 optimal weight: 20.0000 chunk 26 optimal weight: 0.1980 chunk 105 optimal weight: 5.9990 chunk 87 optimal weight: 4.9990 chunk 48 optimal weight: 4.9990 chunk 8 optimal weight: 0.9990 chunk 34 optimal weight: 0.1980 chunk 55 optimal weight: 5.9990 chunk 101 optimal weight: 9.9990 overall best weight: 1.4384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 44 GLN B 259 GLN ** R 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 183 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7971 moved from start: 0.2086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 8575 Z= 0.216 Angle : 0.545 6.730 11653 Z= 0.290 Chirality : 0.043 0.222 1332 Planarity : 0.004 0.039 1480 Dihedral : 4.612 51.218 1192 Min Nonbonded Distance : 2.555 Molprobity Statistics. All-atom Clashscore : 5.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.63 % Favored : 95.37 % Rotamer: Outliers : 1.85 % Allowed : 17.03 % Favored : 81.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.11 (0.26), residues: 1079 helix: 1.66 (0.29), residues: 360 sheet: 0.06 (0.32), residues: 275 loop : -1.65 (0.27), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 63 HIS 0.005 0.001 HIS A 362 PHE 0.012 0.001 PHE A 376 TYR 0.018 0.001 TYR R 287 ARG 0.005 0.000 ARG A 280 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 124 time to evaluate : 0.984 Fit side-chains revert: symmetry clash REVERT: A 274 LYS cc_start: 0.8024 (ptmt) cc_final: 0.7558 (pttp) REVERT: B 273 ILE cc_start: 0.8832 (OUTLIER) cc_final: 0.8115 (mp) REVERT: R 50 PHE cc_start: 0.7207 (OUTLIER) cc_final: 0.5662 (t80) REVERT: R 119 ASP cc_start: 0.8464 (t70) cc_final: 0.8159 (t0) outliers start: 16 outliers final: 11 residues processed: 134 average time/residue: 0.2143 time to fit residues: 38.8218 Evaluate side-chains 135 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 122 time to evaluate : 0.816 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 311 TYR Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 273 ILE Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain R residue 50 PHE Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 117 SER Chi-restraints excluded: chain R residue 296 LEU Chi-restraints excluded: chain S residue 183 GLN Chi-restraints excluded: chain S residue 238 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 11 optimal weight: 4.9990 chunk 60 optimal weight: 0.9980 chunk 77 optimal weight: 5.9990 chunk 59 optimal weight: 0.9980 chunk 88 optimal weight: 0.7980 chunk 58 optimal weight: 5.9990 chunk 105 optimal weight: 5.9990 chunk 65 optimal weight: 0.7980 chunk 64 optimal weight: 0.6980 chunk 48 optimal weight: 5.9990 chunk 41 optimal weight: 0.7980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 75 GLN B 259 GLN ** R 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7929 moved from start: 0.2241 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 8575 Z= 0.156 Angle : 0.511 5.859 11653 Z= 0.273 Chirality : 0.042 0.202 1332 Planarity : 0.004 0.039 1480 Dihedral : 4.416 50.725 1192 Min Nonbonded Distance : 2.532 Molprobity Statistics. All-atom Clashscore : 4.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.71 % Favored : 96.29 % Rotamer: Outliers : 1.51 % Allowed : 17.73 % Favored : 80.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.26), residues: 1079 helix: 1.82 (0.29), residues: 360 sheet: 0.10 (0.32), residues: 275 loop : -1.61 (0.27), residues: 444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 234 HIS 0.005 0.001 HIS A 362 PHE 0.010 0.001 PHE B 199 TYR 0.022 0.001 TYR R 287 ARG 0.006 0.000 ARG A 280 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 125 time to evaluate : 1.000 Fit side-chains revert: symmetry clash REVERT: A 274 LYS cc_start: 0.8006 (ptmt) cc_final: 0.7546 (pttp) REVERT: R 50 PHE cc_start: 0.7160 (OUTLIER) cc_final: 0.5575 (t80) REVERT: R 119 ASP cc_start: 0.8454 (t70) cc_final: 0.8166 (t0) outliers start: 13 outliers final: 11 residues processed: 134 average time/residue: 0.2220 time to fit residues: 40.5205 Evaluate side-chains 134 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 122 time to evaluate : 0.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 276 ILE Chi-restraints excluded: chain A residue 311 TYR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain R residue 50 PHE Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 117 SER Chi-restraints excluded: chain R residue 203 SER Chi-restraints excluded: chain R residue 296 LEU Chi-restraints excluded: chain S residue 238 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 62 optimal weight: 3.9990 chunk 31 optimal weight: 0.9990 chunk 20 optimal weight: 0.7980 chunk 66 optimal weight: 0.0670 chunk 71 optimal weight: 2.9990 chunk 51 optimal weight: 0.8980 chunk 9 optimal weight: 3.9990 chunk 82 optimal weight: 9.9990 chunk 95 optimal weight: 1.9990 chunk 100 optimal weight: 0.9980 chunk 91 optimal weight: 0.3980 overall best weight: 0.6318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 75 GLN B 259 GLN ** R 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7894 moved from start: 0.2448 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 8575 Z= 0.140 Angle : 0.498 6.458 11653 Z= 0.264 Chirality : 0.042 0.204 1332 Planarity : 0.004 0.038 1480 Dihedral : 4.225 50.211 1192 Min Nonbonded Distance : 2.538 Molprobity Statistics. All-atom Clashscore : 4.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 1.85 % Allowed : 17.73 % Favored : 80.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.18 (0.26), residues: 1079 helix: 1.99 (0.29), residues: 359 sheet: 0.11 (0.32), residues: 278 loop : -1.50 (0.28), residues: 442 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 234 HIS 0.004 0.001 HIS A 362 PHE 0.010 0.001 PHE B 199 TYR 0.022 0.001 TYR R 287 ARG 0.008 0.000 ARG A 280 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 140 time to evaluate : 1.271 Fit side-chains revert: symmetry clash REVERT: A 274 LYS cc_start: 0.7995 (ptmt) cc_final: 0.7543 (pttp) REVERT: R 50 PHE cc_start: 0.7106 (OUTLIER) cc_final: 0.5506 (t80) REVERT: R 119 ASP cc_start: 0.8350 (t70) cc_final: 0.8092 (t0) REVERT: S 18 ARG cc_start: 0.7640 (mmm160) cc_final: 0.7412 (mmm-85) outliers start: 16 outliers final: 13 residues processed: 149 average time/residue: 0.2346 time to fit residues: 47.6937 Evaluate side-chains 142 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 128 time to evaluate : 0.888 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 276 ILE Chi-restraints excluded: chain A residue 311 TYR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain R residue 50 PHE Chi-restraints excluded: chain R residue 79 SER Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 117 SER Chi-restraints excluded: chain R residue 203 SER Chi-restraints excluded: chain R residue 296 LEU Chi-restraints excluded: chain S residue 238 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 97 optimal weight: 3.9990 chunk 100 optimal weight: 8.9990 chunk 58 optimal weight: 4.9990 chunk 42 optimal weight: 5.9990 chunk 76 optimal weight: 2.9990 chunk 30 optimal weight: 2.9990 chunk 88 optimal weight: 0.5980 chunk 92 optimal weight: 0.6980 chunk 64 optimal weight: 0.9990 chunk 103 optimal weight: 0.7980 chunk 63 optimal weight: 0.6980 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 183 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7905 moved from start: 0.2477 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 8575 Z= 0.150 Angle : 0.512 7.769 11653 Z= 0.271 Chirality : 0.042 0.205 1332 Planarity : 0.004 0.039 1480 Dihedral : 4.206 49.664 1192 Min Nonbonded Distance : 2.533 Molprobity Statistics. All-atom Clashscore : 4.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.89 % Favored : 96.11 % Rotamer: Outliers : 1.74 % Allowed : 18.66 % Favored : 79.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.20 (0.26), residues: 1079 helix: 1.98 (0.29), residues: 359 sheet: 0.13 (0.32), residues: 278 loop : -1.46 (0.27), residues: 442 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 234 HIS 0.004 0.001 HIS A 362 PHE 0.009 0.001 PHE S 203 TYR 0.022 0.001 TYR R 287 ARG 0.007 0.000 ARG A 280 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 128 time to evaluate : 0.908 Fit side-chains revert: symmetry clash REVERT: A 274 LYS cc_start: 0.7957 (ptmt) cc_final: 0.7531 (pttp) REVERT: R 50 PHE cc_start: 0.7069 (OUTLIER) cc_final: 0.5440 (t80) REVERT: R 119 ASP cc_start: 0.8353 (t70) cc_final: 0.8072 (t0) REVERT: S 18 ARG cc_start: 0.7652 (mmm160) cc_final: 0.7416 (mmm-85) outliers start: 15 outliers final: 14 residues processed: 137 average time/residue: 0.2176 time to fit residues: 40.3610 Evaluate side-chains 143 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 128 time to evaluate : 0.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 276 ILE Chi-restraints excluded: chain A residue 311 TYR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain R residue 50 PHE Chi-restraints excluded: chain R residue 79 SER Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 117 SER Chi-restraints excluded: chain R residue 203 SER Chi-restraints excluded: chain R residue 296 LEU Chi-restraints excluded: chain S residue 183 GLN Chi-restraints excluded: chain S residue 238 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 49 optimal weight: 0.9990 chunk 71 optimal weight: 2.9990 chunk 108 optimal weight: 1.9990 chunk 99 optimal weight: 3.9990 chunk 86 optimal weight: 0.9980 chunk 8 optimal weight: 2.9990 chunk 66 optimal weight: 0.5980 chunk 53 optimal weight: 3.9990 chunk 68 optimal weight: 0.0270 chunk 92 optimal weight: 8.9990 chunk 26 optimal weight: 3.9990 overall best weight: 0.9242 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 75 GLN B 259 GLN ** R 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 183 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7919 moved from start: 0.2503 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 8575 Z= 0.164 Angle : 0.515 6.983 11653 Z= 0.273 Chirality : 0.042 0.203 1332 Planarity : 0.004 0.039 1480 Dihedral : 4.227 49.535 1192 Min Nonbonded Distance : 2.527 Molprobity Statistics. All-atom Clashscore : 4.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.99 % Favored : 96.01 % Rotamer: Outliers : 1.97 % Allowed : 17.96 % Favored : 80.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.26), residues: 1079 helix: 1.98 (0.29), residues: 359 sheet: 0.14 (0.32), residues: 279 loop : -1.49 (0.27), residues: 441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 63 HIS 0.004 0.001 HIS A 362 PHE 0.010 0.001 PHE B 199 TYR 0.021 0.001 TYR R 287 ARG 0.008 0.000 ARG A 280 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2158 Ramachandran restraints generated. 1079 Oldfield, 0 Emsley, 1079 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 128 time to evaluate : 0.906 Fit side-chains revert: symmetry clash REVERT: A 274 LYS cc_start: 0.7964 (ptmt) cc_final: 0.7537 (pttp) REVERT: A 339 TYR cc_start: 0.7267 (m-80) cc_final: 0.6793 (m-80) REVERT: R 50 PHE cc_start: 0.7004 (OUTLIER) cc_final: 0.5381 (t80) REVERT: R 119 ASP cc_start: 0.8350 (t70) cc_final: 0.8069 (t0) REVERT: S 18 ARG cc_start: 0.7660 (mmm160) cc_final: 0.7420 (mmm-85) outliers start: 17 outliers final: 16 residues processed: 138 average time/residue: 0.2137 time to fit residues: 40.0946 Evaluate side-chains 145 residues out of total 955 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 128 time to evaluate : 0.900 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 276 ILE Chi-restraints excluded: chain A residue 311 TYR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 286 LEU Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain R residue 50 PHE Chi-restraints excluded: chain R residue 79 SER Chi-restraints excluded: chain R residue 81 VAL Chi-restraints excluded: chain R residue 117 SER Chi-restraints excluded: chain R residue 167 VAL Chi-restraints excluded: chain R residue 203 SER Chi-restraints excluded: chain R residue 296 LEU Chi-restraints excluded: chain S residue 183 GLN Chi-restraints excluded: chain S residue 238 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 79 optimal weight: 1.9990 chunk 12 optimal weight: 0.6980 chunk 24 optimal weight: 0.0040 chunk 86 optimal weight: 0.5980 chunk 36 optimal weight: 1.9990 chunk 88 optimal weight: 0.3980 chunk 10 optimal weight: 0.9980 chunk 15 optimal weight: 0.1980 chunk 76 optimal weight: 2.9990 chunk 4 optimal weight: 3.9990 chunk 62 optimal weight: 7.9990 overall best weight: 0.3792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 259 GLN ** R 297 ASN ** 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 = 0.4049 r_free = 0.4049 target = 0.176511 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.133842 restraints weight = 9859.406| |-----------------------------------------------------------------------------| r_work (start): 0.3568 rms_B_bonded: 2.88 r_work: 0.3307 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.3307 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7998 moved from start: 0.2671 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 8575 Z= 0.126 Angle : 0.497 8.310 11653 Z= 0.261 Chirality : 0.041 0.211 1332 Planarity : 0.003 0.039 1480 Dihedral : 4.065 49.025 1192 Min Nonbonded Distance : 2.528 Molprobity Statistics. All-atom Clashscore : 4.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 1.62 % Allowed : 18.42 % Favored : 79.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.26), residues: 1079 helix: 2.04 (0.29), residues: 359 sheet: 0.18 (0.32), residues: 283 loop : -1.47 (0.28), residues: 437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 234 HIS 0.004 0.001 HIS A 362 PHE 0.009 0.001 PHE B 199 TYR 0.021 0.001 TYR R 287 ARG 0.008 0.000 ARG A 280 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1994.92 seconds wall clock time: 36 minutes 14.34 seconds (2174.34 seconds total)