Starting phenix.real_space_refine on Sun Aug 4 23:48:38 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ewq_50022/08_2024/9ewq_50022.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ewq_50022/08_2024/9ewq_50022.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ewq_50022/08_2024/9ewq_50022.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ewq_50022/08_2024/9ewq_50022.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ewq_50022/08_2024/9ewq_50022.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9ewq_50022/08_2024/9ewq_50022.cif" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.059 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 84 5.16 5 C 7480 2.51 5 N 2044 2.21 5 O 2296 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 342": "OE1" <-> "OE2" Residue "B GLU 188": "OE1" <-> "OE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/chem_data/mon_lib" Total number of atoms: 11904 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 2976 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2976 Classifications: {'peptide': 385} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 363} Chain: "B" Number of atoms: 2976 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2976 Classifications: {'peptide': 385} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 363} Chain: "C" Number of atoms: 2976 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2976 Classifications: {'peptide': 385} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 363} Chain: "D" Number of atoms: 2976 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2976 Classifications: {'peptide': 385} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 363} Time building chain proxies: 7.47, per 1000 atoms: 0.63 Number of scatterers: 11904 At special positions: 0 Unit cell: (117.633, 117.633, 65.583, 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 84 16.00 O 2296 8.00 N 2044 7.00 C 7480 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=22, symmetry=0 Simple disulfide: pdb=" SG CYS A 34 " - pdb=" SG CYS A 39 " distance=2.03 Simple disulfide: pdb=" SG CYS A 94 " - pdb=" SG CYS A 141 " distance=2.03 Simple disulfide: pdb=" SG CYS A 143 " - pdb=" SG CYS A 148 " distance=2.03 Simple disulfide: pdb=" SG CYS A 189 " - pdb=" SG CYS A 202 " distance=2.03 Simple disulfide: pdb=" SG CYS A 191 " - pdb=" SG CYS A 200 " distance=2.03 Simple disulfide: pdb=" SG CYS B 34 " - pdb=" SG CYS B 39 " distance=2.03 Simple disulfide: pdb=" SG CYS B 94 " - pdb=" SG CYS B 141 " distance=2.02 Simple disulfide: pdb=" SG CYS B 143 " - pdb=" SG CYS B 148 " distance=2.03 Simple disulfide: pdb=" SG CYS B 189 " - pdb=" SG CYS B 202 " distance=2.03 Simple disulfide: pdb=" SG CYS B 191 " - pdb=" SG CYS B 200 " distance=2.03 Simple disulfide: pdb=" SG CYS B 331 " - pdb=" SG CYS B 356 " distance=2.03 Simple disulfide: pdb=" SG CYS C 34 " - pdb=" SG CYS C 39 " distance=2.03 Simple disulfide: pdb=" SG CYS C 94 " - pdb=" SG CYS C 141 " distance=2.02 Simple disulfide: pdb=" SG CYS C 143 " - pdb=" SG CYS C 148 " distance=2.03 Simple disulfide: pdb=" SG CYS C 189 " - pdb=" SG CYS C 202 " distance=2.03 Simple disulfide: pdb=" SG CYS C 191 " - pdb=" SG CYS C 200 " distance=2.03 Simple disulfide: pdb=" SG CYS D 34 " - pdb=" SG CYS D 39 " distance=2.03 Simple disulfide: pdb=" SG CYS D 94 " - pdb=" SG CYS D 141 " distance=2.03 Simple disulfide: pdb=" SG CYS D 143 " - pdb=" SG CYS D 148 " distance=2.03 Simple disulfide: pdb=" SG CYS D 189 " - pdb=" SG CYS D 202 " distance=2.03 Simple disulfide: pdb=" SG CYS D 191 " - pdb=" SG CYS D 200 " distance=2.03 Simple disulfide: pdb=" SG CYS D 331 " - pdb=" SG CYS D 356 " distance=2.04 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: 4.24 Conformation dependent library (CDL) restraints added in 2.1 seconds 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2760 Finding SS restraints... Secondary structure from input PDB file: 12 helices and 27 sheets defined 4.4% alpha, 36.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.51 Creating SS restraints... Processing helix chain 'A' and resid 14 through 19 Processing helix chain 'A' and resid 52 through 56 removed outlier: 3.624A pdb=" N ASN A 56 " --> pdb=" O LYS A 53 " (cutoff:3.500A) Processing helix chain 'A' and resid 319 through 324 Processing helix chain 'B' and resid 14 through 19 Processing helix chain 'B' and resid 52 through 56 removed outlier: 3.599A pdb=" N ASN B 56 " --> pdb=" O LYS B 53 " (cutoff:3.500A) Processing helix chain 'B' and resid 319 through 324 Processing helix chain 'C' and resid 14 through 19 Processing helix chain 'C' and resid 52 through 56 removed outlier: 3.690A pdb=" N ASN C 56 " --> pdb=" O LYS C 53 " (cutoff:3.500A) Processing helix chain 'C' and resid 319 through 324 Processing helix chain 'D' and resid 14 through 19 Processing helix chain 'D' and resid 52 through 56 removed outlier: 3.665A pdb=" N ASN D 56 " --> pdb=" O LYS D 53 " (cutoff:3.500A) Processing helix chain 'D' and resid 319 through 324 Processing sheet with id=AA1, first strand: chain 'A' and resid 6 through 13 removed outlier: 6.483A pdb=" N SER A 354 " --> pdb=" O TYR A 10 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N LYS A 12 " --> pdb=" O SER A 352 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N SER A 352 " --> pdb=" O LYS A 12 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 31 through 34 removed outlier: 6.649A pdb=" N LEU A 68 " --> pdb=" O GLU A 85 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 90 through 95 removed outlier: 3.573A pdb=" N SER A 90 " --> pdb=" O ILE A 105 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL A 113 " --> pdb=" O SER A 106 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP A 124 " --> pdb=" O LEU A 116 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N TYR A 118 " --> pdb=" O ILE A 122 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N ILE A 122 " --> pdb=" O TYR A 118 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 142 through 144 removed outlier: 3.533A pdb=" N ALA A 142 " --> pdb=" O PHE A 149 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LYS A 175 " --> pdb=" O ARG A 167 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N GLU A 169 " --> pdb=" O ILE A 173 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N ILE A 173 " --> pdb=" O GLU A 169 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 190 through 194 Processing sheet with id=AA6, first strand: chain 'A' and resid 262 through 263 removed outlier: 3.909A pdb=" N GLY A 266 " --> pdb=" O TYR A 263 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N LYS A 279 " --> pdb=" O GLY A 305 " (cutoff:3.500A) removed outlier: 7.190A pdb=" N GLY A 305 " --> pdb=" O LYS A 279 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N PHE A 281 " --> pdb=" O ILE A 303 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILE A 299 " --> pdb=" O TRP A 285 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 6 through 13 removed outlier: 6.583A pdb=" N SER B 354 " --> pdb=" O TYR B 10 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N LYS B 12 " --> pdb=" O SER B 352 " (cutoff:3.500A) removed outlier: 7.283A pdb=" N SER B 352 " --> pdb=" O LYS B 12 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 31 through 34 removed outlier: 6.298A pdb=" N SER B 70 " --> pdb=" O PHE B 84 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N PHE B 84 " --> pdb=" O SER B 70 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 90 through 95 removed outlier: 3.552A pdb=" N SER B 90 " --> pdb=" O ILE B 105 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VAL B 113 " --> pdb=" O SER B 106 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N ALA B 114 " --> pdb=" O THR B 125 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N THR B 125 " --> pdb=" O ALA B 114 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N LEU B 116 " --> pdb=" O THR B 123 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 134 through 135 removed outlier: 3.529A pdb=" N ALA B 142 " --> pdb=" O PHE B 149 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 134 through 135 removed outlier: 3.702A pdb=" N LYS B 175 " --> pdb=" O ARG B 167 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N GLU B 169 " --> pdb=" O ILE B 173 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N ILE B 173 " --> pdb=" O GLU B 169 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 190 through 193 Processing sheet with id=AB4, first strand: chain 'B' and resid 262 through 263 removed outlier: 3.859A pdb=" N GLY B 266 " --> pdb=" O TYR B 263 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N LYS B 279 " --> pdb=" O GLY B 305 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N GLY B 305 " --> pdb=" O LYS B 279 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N PHE B 281 " --> pdb=" O ILE B 303 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE B 299 " --> pdb=" O TRP B 285 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 6 through 13 removed outlier: 6.496A pdb=" N SER C 354 " --> pdb=" O TYR C 10 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N LYS C 12 " --> pdb=" O SER C 352 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N SER C 352 " --> pdb=" O LYS C 12 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 31 through 34 removed outlier: 6.289A pdb=" N SER C 70 " --> pdb=" O PHE C 84 " (cutoff:3.500A) removed outlier: 5.415A pdb=" N PHE C 84 " --> pdb=" O SER C 70 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 90 through 95 removed outlier: 3.534A pdb=" N SER C 90 " --> pdb=" O ILE C 105 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL C 113 " --> pdb=" O SER C 106 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ALA C 114 " --> pdb=" O THR C 125 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N THR C 125 " --> pdb=" O ALA C 114 " (cutoff:3.500A) removed outlier: 6.994A pdb=" N LEU C 116 " --> pdb=" O THR C 123 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 134 through 135 removed outlier: 3.537A pdb=" N ALA C 142 " --> pdb=" O PHE C 149 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 134 through 135 removed outlier: 4.702A pdb=" N TYR C 163 " --> pdb=" O MET C 179 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LYS C 175 " --> pdb=" O ARG C 167 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N GLU C 169 " --> pdb=" O ILE C 173 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N ILE C 173 " --> pdb=" O GLU C 169 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 190 through 193 Processing sheet with id=AC2, first strand: chain 'C' and resid 262 through 263 removed outlier: 3.772A pdb=" N GLY C 266 " --> pdb=" O TYR C 263 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N LYS C 279 " --> pdb=" O GLY C 305 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N GLY C 305 " --> pdb=" O LYS C 279 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N PHE C 281 " --> pdb=" O ILE C 303 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ILE C 299 " --> pdb=" O TRP C 285 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 6 through 13 removed outlier: 6.576A pdb=" N SER D 354 " --> pdb=" O TYR D 10 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N LYS D 12 " --> pdb=" O SER D 352 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N SER D 352 " --> pdb=" O LYS D 12 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'D' and resid 31 through 34 removed outlier: 6.617A pdb=" N LEU D 68 " --> pdb=" O GLU D 85 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 90 through 95 removed outlier: 3.601A pdb=" N SER D 90 " --> pdb=" O ILE D 105 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N VAL D 113 " --> pdb=" O SER D 106 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASP D 124 " --> pdb=" O LEU D 116 " (cutoff:3.500A) removed outlier: 6.291A pdb=" N TYR D 118 " --> pdb=" O ILE D 122 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N ILE D 122 " --> pdb=" O TYR D 118 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 134 through 135 removed outlier: 3.540A pdb=" N ALA D 142 " --> pdb=" O PHE D 149 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'D' and resid 134 through 135 removed outlier: 3.604A pdb=" N LYS D 175 " --> pdb=" O ARG D 167 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N GLU D 169 " --> pdb=" O ILE D 173 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N ILE D 173 " --> pdb=" O GLU D 169 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'D' and resid 190 through 194 Processing sheet with id=AC9, first strand: chain 'D' and resid 267 through 271 removed outlier: 6.636A pdb=" N LYS D 279 " --> pdb=" O GLY D 305 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N GLY D 305 " --> pdb=" O LYS D 279 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N PHE D 281 " --> pdb=" O ILE D 303 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE D 299 " --> pdb=" O TRP D 285 " (cutoff:3.500A) 366 hydrogen bonds defined for protein. 975 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 3.74 Time building geometry restraints manager: 4.74 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 3881 1.34 - 1.46: 3048 1.46 - 1.58: 5203 1.58 - 1.70: 0 1.70 - 1.82: 100 Bond restraints: 12232 Sorted by residual: bond pdb=" C ARG A 340 " pdb=" N PRO A 341 " ideal model delta sigma weight residual 1.335 1.352 -0.018 1.28e-02 6.10e+03 1.91e+00 bond pdb=" C ARG C 340 " pdb=" N PRO C 341 " ideal model delta sigma weight residual 1.335 1.351 -0.016 1.19e-02 7.06e+03 1.87e+00 bond pdb=" C ARG B 340 " pdb=" N PRO B 341 " ideal model delta sigma weight residual 1.335 1.354 -0.019 1.36e-02 5.41e+03 1.85e+00 bond pdb=" CG PRO B 236 " pdb=" CD PRO B 236 " ideal model delta sigma weight residual 1.512 1.479 0.033 2.70e-02 1.37e+03 1.53e+00 bond pdb=" CG PRO A 374 " pdb=" CD PRO A 374 " ideal model delta sigma weight residual 1.512 1.482 0.030 2.70e-02 1.37e+03 1.20e+00 ... (remaining 12227 not shown) Histogram of bond angle deviations from ideal: 99.82 - 106.66: 423 106.66 - 113.51: 6481 113.51 - 120.36: 4236 120.36 - 127.20: 5274 127.20 - 134.05: 210 Bond angle restraints: 16624 Sorted by residual: angle pdb=" CA CYS D 228 " pdb=" C CYS D 228 " pdb=" N SER D 229 " ideal model delta sigma weight residual 114.60 118.24 -3.64 1.30e+00 5.92e-01 7.84e+00 angle pdb=" CA CYS C 228 " pdb=" C CYS C 228 " pdb=" N SER C 229 " ideal model delta sigma weight residual 114.60 118.20 -3.60 1.30e+00 5.92e-01 7.69e+00 angle pdb=" N GLY B 230 " pdb=" CA GLY B 230 " pdb=" C GLY B 230 " ideal model delta sigma weight residual 115.32 112.30 3.02 1.31e+00 5.83e-01 5.32e+00 angle pdb=" CA CYS D 228 " pdb=" C CYS D 228 " pdb=" O CYS D 228 " ideal model delta sigma weight residual 122.63 119.73 2.90 1.29e+00 6.01e-01 5.04e+00 angle pdb=" N ASN C 254 " pdb=" CA ASN C 254 " pdb=" C ASN C 254 " ideal model delta sigma weight residual 110.80 106.03 4.77 2.13e+00 2.20e-01 5.02e+00 ... (remaining 16619 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.32: 6318 16.32 - 32.64: 687 32.64 - 48.96: 132 48.96 - 65.28: 33 65.28 - 81.60: 12 Dihedral angle restraints: 7182 sinusoidal: 2838 harmonic: 4344 Sorted by residual: dihedral pdb=" CB CYS D 94 " pdb=" SG CYS D 94 " pdb=" SG CYS D 141 " pdb=" CB CYS D 141 " ideal model delta sinusoidal sigma weight residual 93.00 173.64 -80.64 1 1.00e+01 1.00e-02 8.04e+01 dihedral pdb=" CB CYS A 94 " pdb=" SG CYS A 94 " pdb=" SG CYS A 141 " pdb=" CB CYS A 141 " ideal model delta sinusoidal sigma weight residual 93.00 171.84 -78.84 1 1.00e+01 1.00e-02 7.74e+01 dihedral pdb=" CB CYS C 94 " pdb=" SG CYS C 94 " pdb=" SG CYS C 141 " pdb=" CB CYS C 141 " ideal model delta sinusoidal sigma weight residual 93.00 168.20 -75.20 1 1.00e+01 1.00e-02 7.15e+01 ... (remaining 7179 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 978 0.033 - 0.065: 472 0.065 - 0.097: 146 0.097 - 0.130: 138 0.130 - 0.162: 2 Chirality restraints: 1736 Sorted by residual: chirality pdb=" CA ILE C 133 " pdb=" N ILE C 133 " pdb=" C ILE C 133 " pdb=" CB ILE C 133 " both_signs ideal model delta sigma weight residual False 2.43 2.60 -0.16 2.00e-01 2.50e+01 6.60e-01 chirality pdb=" CB ILE D 9 " pdb=" CA ILE D 9 " pdb=" CG1 ILE D 9 " pdb=" CG2 ILE D 9 " both_signs ideal model delta sigma weight residual False 2.64 2.51 0.13 2.00e-01 2.50e+01 4.42e-01 chirality pdb=" CA ILE C 165 " pdb=" N ILE C 165 " pdb=" C ILE C 165 " pdb=" CB ILE C 165 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.18e-01 ... (remaining 1733 not shown) Planarity restraints: 2168 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER D 35 " 0.026 5.00e-02 4.00e+02 3.88e-02 2.41e+00 pdb=" N PRO D 36 " -0.067 5.00e-02 4.00e+02 pdb=" CA PRO D 36 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO D 36 " 0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG C 329 " -0.024 5.00e-02 4.00e+02 3.58e-02 2.05e+00 pdb=" N PRO C 330 " 0.062 5.00e-02 4.00e+02 pdb=" CA PRO C 330 " -0.018 5.00e-02 4.00e+02 pdb=" CD PRO C 330 " -0.020 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASN C 235 " -0.023 5.00e-02 4.00e+02 3.47e-02 1.92e+00 pdb=" N PRO C 236 " 0.060 5.00e-02 4.00e+02 pdb=" CA PRO C 236 " -0.017 5.00e-02 4.00e+02 pdb=" CD PRO C 236 " -0.020 5.00e-02 4.00e+02 ... (remaining 2165 not shown) Histogram of nonbonded interaction distances: 2.14 - 2.69: 363 2.69 - 3.24: 10502 3.24 - 3.80: 18422 3.80 - 4.35: 26644 4.35 - 4.90: 47549 Nonbonded interactions: 103480 Sorted by model distance: nonbonded pdb=" OD2 ASP B 13 " pdb=" OG SER B 15 " model vdw 2.141 3.040 nonbonded pdb=" OD2 ASP A 204 " pdb=" OH TYR A 226 " model vdw 2.174 3.040 nonbonded pdb=" OD2 ASP C 204 " pdb=" OH TYR C 226 " model vdw 2.176 3.040 nonbonded pdb=" OD2 ASP D 204 " pdb=" OH TYR D 226 " model vdw 2.187 3.040 nonbonded pdb=" O ASP B 13 " pdb=" OG SER B 351 " model vdw 2.192 3.040 ... (remaining 103475 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.080 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.400 Check model and map are aligned: 0.080 Set scattering table: 0.120 Process input model: 34.170 Find NCS groups from input model: 0.360 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:13.590 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 51.870 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8342 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 : 0.004 0.048 12232 Z= 0.294 Angle : 0.573 6.295 16624 Z= 0.311 Chirality : 0.048 0.162 1736 Planarity : 0.004 0.039 2168 Dihedral : 13.591 81.598 4356 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 4.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.22 % Favored : 94.78 % Rotamer: Outliers : 0.08 % Allowed : 0.38 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.34 (0.21), residues: 1532 helix: -2.81 (0.82), residues: 24 sheet: 0.01 (0.22), residues: 564 loop : -1.47 (0.20), residues: 944 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP D 89 HIS 0.007 0.001 HIS C 207 PHE 0.015 0.002 PHE B 316 TYR 0.007 0.001 TYR A 184 ARG 0.006 0.000 ARG D 203 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 99 time to evaluate : 1.228 Fit side-chains revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 100 average time/residue: 1.2713 time to fit residues: 138.7269 Evaluate side-chains 79 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 79 time to evaluate : 1.394 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 128 optimal weight: 2.9990 chunk 115 optimal weight: 3.9990 chunk 63 optimal weight: 0.3980 chunk 39 optimal weight: 0.9990 chunk 77 optimal weight: 1.9990 chunk 61 optimal weight: 0.9990 chunk 119 optimal weight: 2.9990 chunk 46 optimal weight: 0.0170 chunk 72 optimal weight: 1.9990 chunk 88 optimal weight: 1.9990 chunk 138 optimal weight: 0.6980 overall best weight: 0.6222 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 46 GLN ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 46 GLN C 205 ASN D 81 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.0706 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 12232 Z= 0.222 Angle : 0.546 5.560 16624 Z= 0.294 Chirality : 0.047 0.163 1736 Planarity : 0.004 0.044 2168 Dihedral : 4.709 20.143 1652 Min Nonbonded Distance : 2.404 Molprobity Statistics. All-atom Clashscore : 3.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 0.68 % Allowed : 5.20 % Favored : 94.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.16 (0.21), residues: 1532 helix: -2.68 (0.82), residues: 24 sheet: 0.28 (0.23), residues: 544 loop : -1.42 (0.19), residues: 964 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 89 HIS 0.004 0.001 HIS C 207 PHE 0.019 0.002 PHE C 316 TYR 0.009 0.001 TYR B 163 ARG 0.004 0.000 ARG D 203 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 93 time to evaluate : 1.345 Fit side-chains revert: symmetry clash REVERT: C 46 GLN cc_start: 0.7479 (OUTLIER) cc_final: 0.6920 (mt0) REVERT: C 302 ASP cc_start: 0.7908 (m-30) cc_final: 0.7704 (m-30) outliers start: 9 outliers final: 2 residues processed: 98 average time/residue: 1.2848 time to fit residues: 137.3161 Evaluate side-chains 90 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 87 time to evaluate : 1.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain C residue 46 GLN Chi-restraints excluded: chain D residue 136 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 76 optimal weight: 4.9990 chunk 42 optimal weight: 0.6980 chunk 114 optimal weight: 4.9990 chunk 93 optimal weight: 1.9990 chunk 38 optimal weight: 4.9990 chunk 138 optimal weight: 1.9990 chunk 149 optimal weight: 0.8980 chunk 123 optimal weight: 0.6980 chunk 137 optimal weight: 1.9990 chunk 47 optimal weight: 3.9990 chunk 110 optimal weight: 0.5980 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 46 GLN D 81 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8354 moved from start: 0.0795 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 12232 Z= 0.289 Angle : 0.556 5.767 16624 Z= 0.297 Chirality : 0.048 0.160 1736 Planarity : 0.004 0.044 2168 Dihedral : 4.807 20.333 1652 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 3.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.77 % Favored : 95.23 % Rotamer: Outliers : 1.51 % Allowed : 6.93 % Favored : 91.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.12 (0.21), residues: 1532 helix: -3.05 (0.72), residues: 24 sheet: 0.43 (0.22), residues: 568 loop : -1.52 (0.19), residues: 940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP D 89 HIS 0.006 0.001 HIS D 207 PHE 0.018 0.002 PHE C 316 TYR 0.008 0.001 TYR B 163 ARG 0.003 0.000 ARG C 28 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 106 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 86 time to evaluate : 1.393 Fit side-chains revert: symmetry clash REVERT: D 342 GLU cc_start: 0.6804 (OUTLIER) cc_final: 0.6086 (mt-10) outliers start: 20 outliers final: 12 residues processed: 98 average time/residue: 1.2004 time to fit residues: 129.4749 Evaluate side-chains 93 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 80 time to evaluate : 1.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 129 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain C residue 249 SER Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain D residue 126 ILE Chi-restraints excluded: chain D residue 129 TRP Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 342 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 136 optimal weight: 0.7980 chunk 103 optimal weight: 1.9990 chunk 71 optimal weight: 0.6980 chunk 15 optimal weight: 3.9990 chunk 65 optimal weight: 2.9990 chunk 92 optimal weight: 1.9990 chunk 138 optimal weight: 0.6980 chunk 146 optimal weight: 0.9980 chunk 72 optimal weight: 0.6980 chunk 131 optimal weight: 0.8980 chunk 39 optimal weight: 0.9980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 46 GLN A 81 ASN ** A 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 81 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8344 moved from start: 0.0917 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 12232 Z= 0.237 Angle : 0.528 5.619 16624 Z= 0.284 Chirality : 0.047 0.160 1736 Planarity : 0.004 0.043 2168 Dihedral : 4.738 20.067 1652 Min Nonbonded Distance : 2.465 Molprobity Statistics. All-atom Clashscore : 3.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 1.58 % Allowed : 9.11 % Favored : 89.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.05 (0.21), residues: 1532 helix: -3.13 (0.68), residues: 24 sheet: 0.47 (0.22), residues: 568 loop : -1.46 (0.20), residues: 940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 89 HIS 0.005 0.001 HIS A 207 PHE 0.016 0.002 PHE C 316 TYR 0.007 0.001 TYR C 163 ARG 0.002 0.000 ARG C 28 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 88 time to evaluate : 1.552 Fit side-chains revert: symmetry clash outliers start: 21 outliers final: 11 residues processed: 100 average time/residue: 1.1863 time to fit residues: 130.4169 Evaluate side-chains 89 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 78 time to evaluate : 1.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 129 TRP Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain C residue 249 SER Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain D residue 126 ILE Chi-restraints excluded: chain D residue 129 TRP Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 267 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 122 optimal weight: 0.5980 chunk 83 optimal weight: 1.9990 chunk 2 optimal weight: 0.9980 chunk 109 optimal weight: 1.9990 chunk 60 optimal weight: 2.9990 chunk 125 optimal weight: 1.9990 chunk 101 optimal weight: 5.9990 chunk 0 optimal weight: 4.9990 chunk 75 optimal weight: 0.9980 chunk 131 optimal weight: 0.1980 chunk 37 optimal weight: 0.7980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 235 ASN C 46 GLN D 81 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8341 moved from start: 0.1001 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 12232 Z= 0.229 Angle : 0.522 5.593 16624 Z= 0.281 Chirality : 0.047 0.161 1736 Planarity : 0.004 0.042 2168 Dihedral : 4.698 19.477 1652 Min Nonbonded Distance : 2.437 Molprobity Statistics. All-atom Clashscore : 3.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.92 % Favored : 96.08 % Rotamer: Outliers : 1.58 % Allowed : 10.39 % Favored : 88.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.01 (0.21), residues: 1532 helix: -3.16 (0.67), residues: 24 sheet: 0.50 (0.22), residues: 568 loop : -1.43 (0.20), residues: 940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 89 HIS 0.005 0.001 HIS D 207 PHE 0.015 0.002 PHE C 316 TYR 0.007 0.001 TYR C 163 ARG 0.002 0.000 ARG C 28 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 82 time to evaluate : 1.306 Fit side-chains revert: symmetry clash REVERT: B 46 GLN cc_start: 0.7787 (OUTLIER) cc_final: 0.7409 (mt0) REVERT: C 46 GLN cc_start: 0.7759 (OUTLIER) cc_final: 0.7099 (mm-40) outliers start: 21 outliers final: 14 residues processed: 95 average time/residue: 1.2385 time to fit residues: 129.0493 Evaluate side-chains 94 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 78 time to evaluate : 1.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain A residue 325 LEU Chi-restraints excluded: chain B residue 46 GLN Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain C residue 46 GLN Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain C residue 325 LEU Chi-restraints excluded: chain D residue 126 ILE Chi-restraints excluded: chain D residue 129 TRP Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 317 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 49 optimal weight: 2.9990 chunk 132 optimal weight: 3.9990 chunk 29 optimal weight: 1.9990 chunk 86 optimal weight: 0.9980 chunk 36 optimal weight: 1.9990 chunk 147 optimal weight: 0.9990 chunk 122 optimal weight: 0.9990 chunk 68 optimal weight: 3.9990 chunk 12 optimal weight: 0.0770 chunk 48 optimal weight: 1.9990 chunk 77 optimal weight: 2.9990 overall best weight: 1.0144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 46 GLN B 81 ASN C 46 GLN D 81 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.1007 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 12232 Z= 0.293 Angle : 0.547 5.616 16624 Z= 0.293 Chirality : 0.048 0.161 1736 Planarity : 0.004 0.042 2168 Dihedral : 4.808 19.931 1652 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 3.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.31 % Favored : 95.69 % Rotamer: Outliers : 1.73 % Allowed : 11.52 % Favored : 86.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.08 (0.21), residues: 1532 helix: -3.30 (0.63), residues: 24 sheet: 0.41 (0.22), residues: 588 loop : -1.47 (0.20), residues: 920 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP D 89 HIS 0.006 0.001 HIS D 207 PHE 0.016 0.002 PHE D 31 TYR 0.007 0.001 TYR C 163 ARG 0.003 0.000 ARG A 203 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 80 time to evaluate : 1.404 Fit side-chains revert: symmetry clash REVERT: B 46 GLN cc_start: 0.7804 (OUTLIER) cc_final: 0.7426 (mt0) REVERT: D 342 GLU cc_start: 0.6755 (OUTLIER) cc_final: 0.5927 (mp0) outliers start: 23 outliers final: 15 residues processed: 94 average time/residue: 1.0685 time to fit residues: 110.3310 Evaluate side-chains 92 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 75 time to evaluate : 1.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain B residue 46 GLN Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 325 LEU Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain C residue 325 LEU Chi-restraints excluded: chain D residue 126 ILE Chi-restraints excluded: chain D residue 129 TRP Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 342 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 141 optimal weight: 1.9990 chunk 16 optimal weight: 0.5980 chunk 83 optimal weight: 1.9990 chunk 107 optimal weight: 2.9990 chunk 123 optimal weight: 2.9990 chunk 82 optimal weight: 4.9990 chunk 146 optimal weight: 3.9990 chunk 91 optimal weight: 2.9990 chunk 89 optimal weight: 3.9990 chunk 67 optimal weight: 0.9990 chunk 90 optimal weight: 0.7980 overall best weight: 1.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 81 ASN D 81 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8381 moved from start: 0.1012 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 12232 Z= 0.357 Angle : 0.578 5.671 16624 Z= 0.310 Chirality : 0.049 0.158 1736 Planarity : 0.004 0.043 2168 Dihedral : 5.019 21.109 1652 Min Nonbonded Distance : 2.591 Molprobity Statistics. All-atom Clashscore : 3.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 1.96 % Allowed : 11.52 % Favored : 86.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.25 (0.21), residues: 1532 helix: -3.44 (0.59), residues: 24 sheet: 0.27 (0.23), residues: 564 loop : -1.53 (0.19), residues: 944 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP D 89 HIS 0.008 0.002 HIS A 207 PHE 0.018 0.002 PHE D 31 TYR 0.007 0.001 TYR C 163 ARG 0.003 0.000 ARG C 28 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 78 time to evaluate : 1.307 Fit side-chains revert: symmetry clash REVERT: B 46 GLN cc_start: 0.7823 (OUTLIER) cc_final: 0.7433 (mt0) outliers start: 26 outliers final: 17 residues processed: 93 average time/residue: 1.2400 time to fit residues: 126.4873 Evaluate side-chains 93 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 75 time to evaluate : 1.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 LEU Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain B residue 46 GLN Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 163 TYR Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain C residue 325 LEU Chi-restraints excluded: chain D residue 126 ILE Chi-restraints excluded: chain D residue 129 TRP Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 172 LYS Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 317 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 58 optimal weight: 0.9990 chunk 87 optimal weight: 1.9990 chunk 44 optimal weight: 4.9990 chunk 28 optimal weight: 0.9990 chunk 93 optimal weight: 0.8980 chunk 99 optimal weight: 1.9990 chunk 72 optimal weight: 1.9990 chunk 13 optimal weight: 0.6980 chunk 115 optimal weight: 1.9990 chunk 133 optimal weight: 2.9990 chunk 140 optimal weight: 0.9990 overall best weight: 0.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 46 GLN B 81 ASN D 81 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8365 moved from start: 0.1048 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 12232 Z= 0.274 Angle : 0.546 5.509 16624 Z= 0.293 Chirality : 0.047 0.160 1736 Planarity : 0.004 0.045 2168 Dihedral : 4.898 20.781 1652 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 3.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.85 % Favored : 96.15 % Rotamer: Outliers : 2.11 % Allowed : 11.52 % Favored : 86.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.21 (0.21), residues: 1532 helix: None (None), residues: 0 sheet: 0.27 (0.23), residues: 564 loop : -1.56 (0.19), residues: 968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 89 HIS 0.006 0.001 HIS A 207 PHE 0.016 0.002 PHE D 31 TYR 0.007 0.001 TYR C 163 ARG 0.002 0.000 ARG A 203 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 82 time to evaluate : 1.345 Fit side-chains revert: symmetry clash REVERT: A 46 GLN cc_start: 0.7697 (OUTLIER) cc_final: 0.7177 (mm110) REVERT: B 46 GLN cc_start: 0.7828 (OUTLIER) cc_final: 0.7462 (mt0) outliers start: 28 outliers final: 19 residues processed: 100 average time/residue: 1.2385 time to fit residues: 135.9893 Evaluate side-chains 97 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 76 time to evaluate : 2.262 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 VAL Chi-restraints excluded: chain A residue 37 LEU Chi-restraints excluded: chain A residue 46 GLN Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain B residue 46 GLN Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 163 TYR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 163 TYR Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain D residue 126 ILE Chi-restraints excluded: chain D residue 129 TRP Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 172 LYS Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 325 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 128 optimal weight: 0.8980 chunk 136 optimal weight: 0.8980 chunk 140 optimal weight: 2.9990 chunk 82 optimal weight: 4.9990 chunk 59 optimal weight: 0.9980 chunk 107 optimal weight: 2.9990 chunk 41 optimal weight: 0.9990 chunk 123 optimal weight: 2.9990 chunk 129 optimal weight: 1.9990 chunk 89 optimal weight: 2.9990 chunk 144 optimal weight: 0.7980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 46 GLN C 46 GLN D 81 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8364 moved from start: 0.1074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 12232 Z= 0.275 Angle : 0.547 5.553 16624 Z= 0.294 Chirality : 0.048 0.161 1736 Planarity : 0.004 0.045 2168 Dihedral : 4.894 20.632 1652 Min Nonbonded Distance : 2.291 Molprobity Statistics. All-atom Clashscore : 3.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.37 % Favored : 95.63 % Rotamer: Outliers : 2.11 % Allowed : 11.75 % Favored : 86.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.20 (0.21), residues: 1532 helix: None (None), residues: 0 sheet: 0.30 (0.23), residues: 564 loop : -1.56 (0.19), residues: 968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 89 HIS 0.006 0.001 HIS D 207 PHE 0.016 0.002 PHE D 31 TYR 0.007 0.001 TYR C 163 ARG 0.005 0.000 ARG C 203 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 77 time to evaluate : 1.327 Fit side-chains revert: symmetry clash REVERT: B 46 GLN cc_start: 0.7815 (OUTLIER) cc_final: 0.7437 (mt0) REVERT: D 9 ILE cc_start: 0.8848 (OUTLIER) cc_final: 0.8392 (tp) REVERT: D 342 GLU cc_start: 0.6783 (OUTLIER) cc_final: 0.6037 (mp0) outliers start: 28 outliers final: 20 residues processed: 95 average time/residue: 1.1619 time to fit residues: 121.3259 Evaluate side-chains 100 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 77 time to evaluate : 1.313 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 VAL Chi-restraints excluded: chain A residue 37 LEU Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain B residue 46 GLN Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 163 TYR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain C residue 46 GLN Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 163 TYR Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 274 SER Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain D residue 9 ILE Chi-restraints excluded: chain D residue 126 ILE Chi-restraints excluded: chain D residue 129 TRP Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 172 LYS Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 342 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 88 optimal weight: 0.9990 chunk 68 optimal weight: 2.9990 chunk 100 optimal weight: 0.9990 chunk 151 optimal weight: 0.1980 chunk 139 optimal weight: 3.9990 chunk 120 optimal weight: 2.9990 chunk 12 optimal weight: 0.9980 chunk 93 optimal weight: 1.9990 chunk 73 optimal weight: 0.9980 chunk 95 optimal weight: 1.9990 chunk 128 optimal weight: 0.1980 overall best weight: 0.6782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 46 GLN D 81 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8350 moved from start: 0.1104 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 12232 Z= 0.221 Angle : 0.525 5.429 16624 Z= 0.282 Chirality : 0.047 0.160 1736 Planarity : 0.004 0.044 2168 Dihedral : 4.787 20.095 1652 Min Nonbonded Distance : 2.293 Molprobity Statistics. All-atom Clashscore : 3.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 1.66 % Allowed : 12.27 % Favored : 86.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.12 (0.21), residues: 1532 helix: None (None), residues: 0 sheet: 0.41 (0.23), residues: 544 loop : -1.51 (0.19), residues: 988 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 89 HIS 0.004 0.001 HIS D 207 PHE 0.014 0.002 PHE D 31 TYR 0.007 0.001 TYR C 163 ARG 0.002 0.000 ARG C 203 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3064 Ramachandran restraints generated. 1532 Oldfield, 0 Emsley, 1532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 99 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 77 time to evaluate : 1.254 Fit side-chains revert: symmetry clash REVERT: C 46 GLN cc_start: 0.7759 (OUTLIER) cc_final: 0.7553 (mm-40) REVERT: D 9 ILE cc_start: 0.8829 (OUTLIER) cc_final: 0.8409 (tp) REVERT: D 342 GLU cc_start: 0.6763 (OUTLIER) cc_final: 0.6016 (mp0) outliers start: 22 outliers final: 18 residues processed: 92 average time/residue: 1.1089 time to fit residues: 113.0924 Evaluate side-chains 97 residues out of total 1328 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 76 time to evaluate : 1.545 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 267 VAL Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 163 TYR Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain C residue 37 LEU Chi-restraints excluded: chain C residue 46 GLN Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 163 TYR Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 274 SER Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain D residue 9 ILE Chi-restraints excluded: chain D residue 126 ILE Chi-restraints excluded: chain D residue 129 TRP Chi-restraints excluded: chain D residue 136 THR Chi-restraints excluded: chain D residue 172 LYS Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 342 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 36 optimal weight: 1.9990 chunk 111 optimal weight: 3.9990 chunk 17 optimal weight: 0.9980 chunk 33 optimal weight: 0.9990 chunk 120 optimal weight: 2.9990 chunk 50 optimal weight: 2.9990 chunk 124 optimal weight: 0.9990 chunk 15 optimal weight: 0.7980 chunk 22 optimal weight: 0.7980 chunk 106 optimal weight: 1.9990 chunk 6 optimal weight: 2.9990 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 46 GLN D 81 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2845 r_free = 0.2845 target = 0.087825 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2704 r_free = 0.2704 target = 0.078615 restraints weight = 15214.274| |-----------------------------------------------------------------------------| r_work (start): 0.2695 rms_B_bonded: 1.24 r_work: 0.2628 rms_B_bonded: 1.43 restraints_weight: 0.5000 r_work: 0.2521 rms_B_bonded: 2.53 restraints_weight: 0.2500 r_work (final): 0.2521 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8569 moved from start: 0.1094 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 12232 Z= 0.274 Angle : 0.543 5.572 16624 Z= 0.291 Chirality : 0.047 0.160 1736 Planarity : 0.004 0.045 2168 Dihedral : 4.841 20.179 1652 Min Nonbonded Distance : 2.302 Molprobity Statistics. All-atom Clashscore : 3.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.70 % Favored : 95.30 % Rotamer: Outliers : 2.03 % Allowed : 11.97 % Favored : 85.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.95 % 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: -1.14 (0.21), residues: 1532 helix: None (None), residues: 0 sheet: 0.41 (0.23), residues: 544 loop : -1.54 (0.19), residues: 988 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 89 HIS 0.006 0.001 HIS D 207 PHE 0.016 0.002 PHE D 31 TYR 0.008 0.001 TYR C 163 ARG 0.002 0.000 ARG A 203 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3299.81 seconds wall clock time: 60 minutes 53.06 seconds (3653.06 seconds total)