Starting phenix.real_space_refine on Fri Aug 22 20:58:31 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7cx3_30490/08_2025/7cx3_30490.cif Found real_map, /net/cci-nas-00/data/ceres_data/7cx3_30490/08_2025/7cx3_30490.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7cx3_30490/08_2025/7cx3_30490.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7cx3_30490/08_2025/7cx3_30490.map" model { file = "/net/cci-nas-00/data/ceres_data/7cx3_30490/08_2025/7cx3_30490.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7cx3_30490/08_2025/7cx3_30490.cif" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.013 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 53 5.16 5 C 5023 2.51 5 N 1373 2.21 5 O 1474 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 45 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 7923 Number of models: 1 Model: "" Number of chains: 6 Chain: "R" Number of atoms: 2012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2012 Classifications: {'peptide': 265} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 11, 'TRANS': 253} Chain breaks: 2 Unresolved non-hydrogen bonds: 82 Unresolved non-hydrogen angles: 98 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 7, 'ASN:plan1': 2, 'GLN:plan1': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 53 Chain: "A" Number of atoms: 1870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1870 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 221} Chain breaks: 2 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "B" Number of atoms: 2598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 2598 Classifications: {'peptide': 340} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 5, 'TRANS': 334} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 17 Chain: "G" Number of atoms: 438 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 438 Classifications: {'peptide': 58} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 53} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "N" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 971 Classifications: {'peptide': 128} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 122} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "R" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 34 Unusual residues: {'GNO': 1} Classifications: {'undetermined': 1} Time building chain proxies: 2.14, per 1000 atoms: 0.27 Number of scatterers: 7923 At special positions: 0 Unit cell: (76.05, 110.526, 125.736, 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 53 16.00 O 1474 8.00 N 1373 7.00 C 5023 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS R 109 " - pdb=" SG CYS R 187 " distance=2.03 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 96 " distance=2.03 Simple disulfide: pdb=" SG CYS N 99 " - pdb=" SG CYS N 107 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.74 Conformation dependent library (CDL) restraints added in 421.6 milliseconds Enol-peptide restraints added in 1.2 microseconds 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1922 Finding SS restraints... Secondary structure from input PDB file: 28 helices and 11 sheets defined 41.4% alpha, 20.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.31 Creating SS restraints... Processing helix chain 'R' and resid 27 through 45 Processing helix chain 'R' and resid 66 through 95 Proline residue: R 87 - end of helix removed outlier: 4.016A pdb=" N SER R 92 " --> pdb=" O VAL R 88 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N TYR R 93 " --> pdb=" O VAL R 89 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ALA R 94 " --> pdb=" O LEU R 90 " (cutoff:3.500A) Processing helix chain 'R' and resid 107 through 140 removed outlier: 3.724A pdb=" N TYR R 111 " --> pdb=" O ARG R 107 " (cutoff:3.500A) Processing helix chain 'R' and resid 140 through 148 removed outlier: 3.684A pdb=" N VAL R 148 " --> pdb=" O TYR R 144 " (cutoff:3.500A) Processing helix chain 'R' and resid 149 through 154 removed outlier: 3.793A pdb=" N LEU R 154 " --> pdb=" O SER R 151 " (cutoff:3.500A) Processing helix chain 'R' and resid 155 through 170 Processing helix chain 'R' and resid 171 through 174 Processing helix chain 'R' and resid 195 through 229 removed outlier: 3.972A pdb=" N LEU R 199 " --> pdb=" O ALA R 195 " (cutoff:3.500A) Processing helix chain 'R' and resid 258 through 276 Processing helix chain 'R' and resid 277 through 285 removed outlier: 4.538A pdb=" N THR R 281 " --> pdb=" O SER R 277 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N TYR R 285 " --> pdb=" O THR R 281 " (cutoff:3.500A) Processing helix chain 'R' and resid 287 through 295 removed outlier: 3.507A pdb=" N SER R 291 " --> pdb=" O ASN R 287 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS R 293 " --> pdb=" O THR R 289 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU R 294 " --> pdb=" O SER R 290 " (cutoff:3.500A) Processing helix chain 'R' and resid 296 through 317 removed outlier: 3.760A pdb=" N LEU R 301 " --> pdb=" O ASP R 297 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU R 304 " --> pdb=" O ALA R 300 " (cutoff:3.500A) Proline residue: R 312 - end of helix Processing helix chain 'R' and resid 319 through 330 Processing helix chain 'A' and resid 13 through 39 removed outlier: 3.603A pdb=" N LYS A 32 " --> pdb=" O LYS A 28 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL A 36 " --> pdb=" O LYS A 32 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALA A 39 " --> pdb=" O GLN A 35 " (cutoff:3.500A) Processing helix chain 'A' and resid 52 through 60 Processing helix chain 'A' and resid 234 through 239 removed outlier: 3.645A pdb=" N ASN A 239 " --> pdb=" O GLN A 236 " (cutoff:3.500A) Processing helix chain 'A' and resid 265 through 278 Processing helix chain 'A' and resid 281 through 285 removed outlier: 4.493A pdb=" N ASP A 284 " --> pdb=" O TRP A 281 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N THR A 285 " --> pdb=" O LEU A 282 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 281 through 285' Processing helix chain 'A' and resid 293 through 304 Processing helix chain 'A' and resid 312 through 316 removed outlier: 3.874A pdb=" N ALA A 316 " --> pdb=" O PRO A 313 " (cutoff:3.500A) Processing helix chain 'A' and resid 331 through 352 removed outlier: 3.933A pdb=" N ILE A 348 " --> pdb=" O GLU A 344 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N SER A 352 " --> pdb=" O ILE A 348 " (cutoff:3.500A) Processing helix chain 'A' and resid 370 through 392 removed outlier: 3.527A pdb=" N ARG A 374 " --> pdb=" O GLU A 370 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLN A 390 " --> pdb=" O MET A 386 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N TYR A 391 " --> pdb=" O HIS A 387 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N GLU A 392 " --> pdb=" O LEU A 388 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 26 Processing helix chain 'B' and resid 29 through 34 removed outlier: 3.647A pdb=" N ILE B 33 " --> pdb=" O THR B 29 " (cutoff:3.500A) Processing helix chain 'G' and resid 6 through 23 removed outlier: 4.458A pdb=" N ALA G 10 " --> pdb=" O THR G 6 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLN G 11 " --> pdb=" O ALA G 7 " (cutoff:3.500A) Processing helix chain 'G' and resid 29 through 44 Processing helix chain 'N' and resid 28 through 32 removed outlier: 3.523A pdb=" N TYR N 32 " --> pdb=" O PHE N 29 " (cutoff:3.500A) Processing helix chain 'N' and resid 87 through 91 removed outlier: 3.518A pdb=" N THR N 91 " --> pdb=" O PRO N 88 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'R' and resid 178 through 180 Processing sheet with id=AA2, first strand: chain 'A' and resid 207 through 214 removed outlier: 4.630A pdb=" N VAL A 224 " --> pdb=" O LEU A 45 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ALA A 243 " --> pdb=" O ARG A 42 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N VAL A 287 " --> pdb=" O TYR A 360 " (cutoff:3.500A) removed outlier: 7.689A pdb=" N HIS A 362 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N LEU A 289 " --> pdb=" O HIS A 362 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 47 through 51 removed outlier: 3.515A pdb=" N ARG B 49 " --> pdb=" O ILE B 338 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.750A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.960A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLY B 116 " --> pdb=" O ILE B 120 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N ILE B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.439A 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: 6.225A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 187 through 192 removed outlier: 3.597A pdb=" N SER B 189 " --> pdb=" O GLY B 202 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ALA B 208 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N THR B 221 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N LEU B 210 " --> pdb=" O ARG B 219 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.591A pdb=" N CYS B 250 " --> pdb=" O THR B 263 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N THR B 263 " --> pdb=" O CYS B 250 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N LEU B 252 " --> pdb=" O LEU B 261 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.845A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLY B 306 " --> pdb=" O VAL B 296 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'N' and resid 3 through 7 Processing sheet with id=AB2, first strand: chain 'N' and resid 10 through 12 removed outlier: 6.243A pdb=" N ARG N 38 " --> pdb=" O TRP N 47 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N TRP N 47 " --> pdb=" O ARG N 38 " (cutoff:3.500A) 408 hydrogen bonds defined for protein. 1161 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 1.34 Time building geometry restraints manager: 0.96 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 1460 1.33 - 1.45: 2083 1.45 - 1.57: 4464 1.57 - 1.69: 0 1.69 - 1.81: 76 Bond restraints: 8083 Sorted by residual: bond pdb=" C16 GNO R 401 " pdb=" C9 GNO R 401 " ideal model delta sigma weight residual 1.386 1.527 -0.141 2.00e-02 2.50e+03 4.95e+01 bond pdb=" C12 GNO R 401 " pdb=" C7 GNO R 401 " ideal model delta sigma weight residual 1.387 1.527 -0.140 2.00e-02 2.50e+03 4.89e+01 bond pdb=" C4 GNO R 401 " pdb=" C8 GNO R 401 " ideal model delta sigma weight residual 1.386 1.525 -0.139 2.00e-02 2.50e+03 4.81e+01 bond pdb=" C3 GNO R 401 " pdb=" C6 GNO R 401 " ideal model delta sigma weight residual 1.392 1.527 -0.135 2.00e-02 2.50e+03 4.53e+01 bond pdb=" C10 GNO R 401 " pdb=" C11 GNO R 401 " ideal model delta sigma weight residual 1.392 1.526 -0.134 2.00e-02 2.50e+03 4.49e+01 ... (remaining 8078 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.67: 10922 3.67 - 7.34: 36 7.34 - 11.00: 4 11.00 - 14.67: 0 14.67 - 18.34: 2 Bond angle restraints: 10964 Sorted by residual: angle pdb=" N ALA A 351 " pdb=" CA ALA A 351 " pdb=" C ALA A 351 " ideal model delta sigma weight residual 111.36 126.41 -15.05 1.09e+00 8.42e-01 1.91e+02 angle pdb=" N SER A 352 " pdb=" CA SER A 352 " pdb=" C SER A 352 " ideal model delta sigma weight residual 111.07 120.76 -9.69 1.07e+00 8.73e-01 8.20e+01 angle pdb=" N THR A 350 " pdb=" CA THR A 350 " pdb=" C THR A 350 " ideal model delta sigma weight residual 111.36 119.57 -8.21 1.09e+00 8.42e-01 5.67e+01 angle pdb=" N ASP A 354 " pdb=" CA ASP A 354 " pdb=" C ASP A 354 " ideal model delta sigma weight residual 111.28 118.75 -7.47 1.09e+00 8.42e-01 4.69e+01 angle pdb=" O1 GNO R 401 " pdb=" S1 GNO R 401 " pdb=" O2 GNO R 401 " ideal model delta sigma weight residual 120.12 101.78 18.34 3.00e+00 1.11e-01 3.74e+01 ... (remaining 10959 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 4438 17.95 - 35.90: 314 35.90 - 53.85: 48 53.85 - 71.80: 8 71.80 - 89.76: 4 Dihedral angle restraints: 4812 sinusoidal: 1844 harmonic: 2968 Sorted by residual: dihedral pdb=" CA PHE N 108 " pdb=" C PHE N 108 " pdb=" N ASP N 109 " pdb=" CA ASP N 109 " ideal model delta harmonic sigma weight residual -180.00 -155.28 -24.72 0 5.00e+00 4.00e-02 2.45e+01 dihedral pdb=" CA TRP B 82 " pdb=" C TRP B 82 " pdb=" N ASP B 83 " pdb=" CA ASP B 83 " ideal model delta harmonic sigma weight residual 180.00 158.94 21.06 0 5.00e+00 4.00e-02 1.77e+01 dihedral pdb=" C ALA A 351 " pdb=" N ALA A 351 " pdb=" CA ALA A 351 " pdb=" CB ALA A 351 " ideal model delta harmonic sigma weight residual -122.60 -132.76 10.16 0 2.50e+00 1.60e-01 1.65e+01 ... (remaining 4809 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.105: 1197 0.105 - 0.210: 42 0.210 - 0.315: 7 0.315 - 0.420: 0 0.420 - 0.525: 1 Chirality restraints: 1247 Sorted by residual: chirality pdb=" CA ALA A 351 " pdb=" N ALA A 351 " pdb=" C ALA A 351 " pdb=" CB ALA A 351 " both_signs ideal model delta sigma weight residual False 2.48 1.96 0.53 2.00e-01 2.50e+01 6.90e+00 chirality pdb=" CA TYR A 391 " pdb=" N TYR A 391 " pdb=" C TYR A 391 " pdb=" CB TYR A 391 " both_signs ideal model delta sigma weight residual False 2.51 2.22 0.29 2.00e-01 2.50e+01 2.07e+00 chirality pdb=" CA SER A 352 " pdb=" N SER A 352 " pdb=" C SER A 352 " pdb=" CB SER A 352 " both_signs ideal model delta sigma weight residual False 2.51 2.25 0.26 2.00e-01 2.50e+01 1.66e+00 ... (remaining 1244 not shown) Planarity restraints: 1400 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA SER A 349 " 0.018 2.00e-02 2.50e+03 3.58e-02 1.28e+01 pdb=" C SER A 349 " -0.062 2.00e-02 2.50e+03 pdb=" O SER A 349 " 0.023 2.00e-02 2.50e+03 pdb=" N THR A 350 " 0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 59 " -0.017 2.00e-02 2.50e+03 1.56e-02 4.88e+00 pdb=" CG TYR B 59 " 0.038 2.00e-02 2.50e+03 pdb=" CD1 TYR B 59 " -0.012 2.00e-02 2.50e+03 pdb=" CD2 TYR B 59 " -0.002 2.00e-02 2.50e+03 pdb=" CE1 TYR B 59 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 TYR B 59 " -0.008 2.00e-02 2.50e+03 pdb=" CZ TYR B 59 " -0.000 2.00e-02 2.50e+03 pdb=" OH TYR B 59 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PHE B 235 " 0.026 5.00e-02 4.00e+02 3.91e-02 2.45e+00 pdb=" N PRO B 236 " -0.068 5.00e-02 4.00e+02 pdb=" CA PRO B 236 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO B 236 " 0.022 5.00e-02 4.00e+02 ... (remaining 1397 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 103 2.67 - 3.23: 7229 3.23 - 3.78: 11974 3.78 - 4.34: 17059 4.34 - 4.90: 28418 Nonbonded interactions: 64783 Sorted by model distance: nonbonded pdb=" OG SER B 245 " pdb=" OD1 ASP B 247 " model vdw 2.109 3.040 nonbonded pdb=" OD1 ASN A 292 " pdb=" OG1 THR A 364 " model vdw 2.232 3.040 nonbonded pdb=" OE2 GLU A 330 " pdb=" OG1 THR A 335 " model vdw 2.242 3.040 nonbonded pdb=" O CYS B 204 " pdb=" OH TYR N 117 " model vdw 2.255 3.040 nonbonded pdb=" O SER B 334 " pdb=" OG SER B 334 " model vdw 2.290 3.040 ... (remaining 64778 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.760 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: 0.150 Check model and map are aligned: 0.030 Set scattering table: 0.030 Process input model: 9.520 Find NCS groups from input model: 0.040 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:6.640 Set ADP refinement strategy: 0.010 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 17.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7844 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 : 0.006 0.141 8086 Z= 0.290 Angle : 0.665 18.338 10970 Z= 0.407 Chirality : 0.049 0.525 1247 Planarity : 0.004 0.039 1400 Dihedral : 12.663 89.755 2881 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 8.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.00 % Favored : 96.00 % Rotamer: Outliers : 0.00 % Allowed : 3.35 % Favored : 96.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.96 (0.24), residues: 1001 helix: -0.57 (0.23), residues: 383 sheet: -0.63 (0.32), residues: 219 loop : -2.37 (0.27), residues: 399 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG N 98 TYR 0.038 0.002 TYR B 59 PHE 0.013 0.001 PHE A 212 TRP 0.015 0.002 TRP B 82 HIS 0.008 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00565 ( 8083) covalent geometry : angle 0.66376 (10964) SS BOND : bond 0.00304 ( 3) SS BOND : angle 1.52281 ( 6) hydrogen bonds : bond 0.13800 ( 408) hydrogen bonds : angle 5.44596 ( 1161) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 158 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 158 time to evaluate : 0.339 Fit side-chains REVERT: R 27 ILE cc_start: 0.7262 (mt) cc_final: 0.7023 (tt) REVERT: A 343 ASP cc_start: 0.7603 (m-30) cc_final: 0.7263 (m-30) REVERT: A 386 MET cc_start: 0.7647 (ttm) cc_final: 0.7222 (mtp) outliers start: 0 outliers final: 0 residues processed: 158 average time/residue: 0.7452 time to fit residues: 123.4866 Evaluate side-chains 125 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 125 time to evaluate : 0.319 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 49 optimal weight: 2.9990 chunk 97 optimal weight: 0.0370 chunk 53 optimal weight: 5.9990 chunk 5 optimal weight: 4.9990 chunk 33 optimal weight: 4.9990 chunk 65 optimal weight: 0.0970 chunk 62 optimal weight: 3.9990 chunk 51 optimal weight: 7.9990 chunk 38 optimal weight: 4.9990 chunk 61 optimal weight: 3.9990 chunk 45 optimal weight: 2.9990 overall best weight: 2.0262 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 44 GLN N 5 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3979 r_free = 0.3979 target = 0.173082 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3362 r_free = 0.3362 target = 0.117631 restraints weight = 8779.296| |-----------------------------------------------------------------------------| r_work (start): 0.3334 rms_B_bonded: 2.15 r_work: 0.3192 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.3053 rms_B_bonded: 4.34 restraints_weight: 0.2500 r_work (final): 0.3053 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8074 moved from start: 0.1378 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 8086 Z= 0.195 Angle : 0.587 9.393 10970 Z= 0.311 Chirality : 0.045 0.166 1247 Planarity : 0.005 0.050 1400 Dihedral : 4.905 42.725 1120 Min Nonbonded Distance : 2.480 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 2.51 % Allowed : 10.63 % Favored : 86.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.82 (0.25), residues: 1001 helix: 0.68 (0.26), residues: 392 sheet: -0.20 (0.35), residues: 215 loop : -2.01 (0.27), residues: 394 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG R 302 TYR 0.013 0.002 TYR A 339 PHE 0.015 0.001 PHE A 212 TRP 0.019 0.002 TRP A 234 HIS 0.012 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00463 ( 8083) covalent geometry : angle 0.58650 (10964) SS BOND : bond 0.00549 ( 3) SS BOND : angle 0.95194 ( 6) hydrogen bonds : bond 0.04489 ( 408) hydrogen bonds : angle 4.46589 ( 1161) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 131 time to evaluate : 0.326 Fit side-chains revert: symmetry clash REVERT: R 225 MET cc_start: 0.8218 (OUTLIER) cc_final: 0.7858 (ptm) REVERT: A 343 ASP cc_start: 0.8273 (m-30) cc_final: 0.7865 (m-30) REVERT: A 356 ARG cc_start: 0.7695 (ptp-170) cc_final: 0.7483 (ptm160) REVERT: A 392 GLU cc_start: 0.7821 (pt0) cc_final: 0.7593 (pt0) REVERT: B 322 ASP cc_start: 0.8582 (t0) cc_final: 0.8043 (m-30) REVERT: G 21 MET cc_start: 0.7949 (OUTLIER) cc_final: 0.7742 (tmt) REVERT: N 105 ARG cc_start: 0.7879 (OUTLIER) cc_final: 0.7419 (ptt180) outliers start: 21 outliers final: 9 residues processed: 138 average time/residue: 0.6820 time to fit residues: 98.9309 Evaluate side-chains 138 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 126 time to evaluate : 0.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 109 CYS Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain A residue 250 SER Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain G residue 21 MET Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain N residue 105 ARG Chi-restraints excluded: chain N residue 125 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 98 optimal weight: 0.5980 chunk 51 optimal weight: 0.9990 chunk 39 optimal weight: 2.9990 chunk 73 optimal weight: 0.8980 chunk 68 optimal weight: 2.9990 chunk 22 optimal weight: 7.9990 chunk 28 optimal weight: 0.9990 chunk 85 optimal weight: 0.9980 chunk 2 optimal weight: 0.9980 chunk 60 optimal weight: 0.1980 chunk 14 optimal weight: 4.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4007 r_free = 0.4007 target = 0.176163 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3407 r_free = 0.3407 target = 0.121122 restraints weight = 8786.244| |-----------------------------------------------------------------------------| r_work (start): 0.3379 rms_B_bonded: 2.17 r_work: 0.3249 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.3114 rms_B_bonded: 4.37 restraints_weight: 0.2500 r_work (final): 0.3114 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.1628 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 8086 Z= 0.107 Angle : 0.504 8.648 10970 Z= 0.263 Chirality : 0.041 0.153 1247 Planarity : 0.004 0.049 1400 Dihedral : 4.498 38.039 1120 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 4.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 2.27 % Allowed : 13.86 % Favored : 83.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.20 (0.26), residues: 1001 helix: 1.32 (0.26), residues: 397 sheet: 0.10 (0.35), residues: 217 loop : -1.86 (0.27), residues: 387 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 19 TYR 0.012 0.001 TYR N 60 PHE 0.013 0.001 PHE A 212 TRP 0.017 0.001 TRP B 82 HIS 0.006 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00235 ( 8083) covalent geometry : angle 0.50372 (10964) SS BOND : bond 0.00370 ( 3) SS BOND : angle 0.66799 ( 6) hydrogen bonds : bond 0.03550 ( 408) hydrogen bonds : angle 4.15207 ( 1161) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 165 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 146 time to evaluate : 0.384 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: R 225 MET cc_start: 0.8166 (OUTLIER) cc_final: 0.7776 (ptm) REVERT: A 343 ASP cc_start: 0.8277 (m-30) cc_final: 0.7833 (m-30) REVERT: A 346 LEU cc_start: 0.8444 (mt) cc_final: 0.8218 (mp) REVERT: A 356 ARG cc_start: 0.7916 (ptp-170) cc_final: 0.7651 (ptp-110) REVERT: A 378 ASP cc_start: 0.8333 (m-30) cc_final: 0.8105 (m-30) REVERT: A 386 MET cc_start: 0.8629 (ttm) cc_final: 0.8209 (mtp) REVERT: B 9 GLN cc_start: 0.6602 (mm110) cc_final: 0.6348 (mm110) REVERT: G 14 LYS cc_start: 0.8198 (ttpt) cc_final: 0.7299 (tttp) REVERT: N 105 ARG cc_start: 0.7824 (OUTLIER) cc_final: 0.7347 (ptt180) outliers start: 19 outliers final: 9 residues processed: 155 average time/residue: 0.7146 time to fit residues: 116.5075 Evaluate side-chains 142 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 131 time to evaluate : 0.321 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 109 CYS Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain A residue 35 GLN Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain N residue 99 CYS Chi-restraints excluded: chain N residue 105 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 44 optimal weight: 0.9980 chunk 88 optimal weight: 0.0060 chunk 79 optimal weight: 4.9990 chunk 96 optimal weight: 1.9990 chunk 84 optimal weight: 0.1980 chunk 62 optimal weight: 6.9990 chunk 53 optimal weight: 3.9990 chunk 23 optimal weight: 9.9990 chunk 71 optimal weight: 5.9990 chunk 70 optimal weight: 2.9990 chunk 12 optimal weight: 0.8980 overall best weight: 0.8198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 390 GLN B 17 GLN B 44 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4025 r_free = 0.4025 target = 0.177286 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3425 r_free = 0.3425 target = 0.122628 restraints weight = 8827.540| |-----------------------------------------------------------------------------| r_work (start): 0.3398 rms_B_bonded: 2.15 r_work: 0.3258 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.3119 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.3119 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8046 moved from start: 0.1833 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 8086 Z= 0.109 Angle : 0.506 9.931 10970 Z= 0.262 Chirality : 0.041 0.205 1247 Planarity : 0.004 0.049 1400 Dihedral : 4.313 38.640 1120 Min Nonbonded Distance : 2.497 Molprobity Statistics. All-atom Clashscore : 4.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 2.87 % Allowed : 15.05 % Favored : 82.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.18 (0.26), residues: 1001 helix: 1.68 (0.26), residues: 397 sheet: 0.10 (0.34), residues: 222 loop : -1.59 (0.28), residues: 382 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 19 TYR 0.013 0.001 TYR N 60 PHE 0.013 0.001 PHE A 212 TRP 0.015 0.001 TRP B 82 HIS 0.005 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00241 ( 8083) covalent geometry : angle 0.50562 (10964) SS BOND : bond 0.00318 ( 3) SS BOND : angle 0.60041 ( 6) hydrogen bonds : bond 0.03450 ( 408) hydrogen bonds : angle 4.04982 ( 1161) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 132 time to evaluate : 0.328 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 190 ARG cc_start: 0.7677 (ttp-110) cc_final: 0.6308 (ptp-170) REVERT: R 225 MET cc_start: 0.8140 (OUTLIER) cc_final: 0.7769 (ptm) REVERT: A 209 GLU cc_start: 0.7934 (tm-30) cc_final: 0.7663 (tp30) REVERT: A 343 ASP cc_start: 0.8275 (m-30) cc_final: 0.7801 (m-30) REVERT: A 356 ARG cc_start: 0.8262 (ptp-170) cc_final: 0.7958 (ptp-110) REVERT: A 378 ASP cc_start: 0.8291 (m-30) cc_final: 0.8073 (m-30) REVERT: A 386 MET cc_start: 0.8599 (ttm) cc_final: 0.8179 (mtp) REVERT: B 9 GLN cc_start: 0.6706 (mm110) cc_final: 0.6420 (mm110) REVERT: B 42 ARG cc_start: 0.6889 (OUTLIER) cc_final: 0.6658 (mtp85) REVERT: B 217 MET cc_start: 0.8632 (pmt) cc_final: 0.8324 (pmm) REVERT: G 14 LYS cc_start: 0.8199 (ttpt) cc_final: 0.7281 (tttp) REVERT: N 105 ARG cc_start: 0.7630 (OUTLIER) cc_final: 0.7207 (ptt180) outliers start: 24 outliers final: 13 residues processed: 146 average time/residue: 0.7200 time to fit residues: 110.5638 Evaluate side-chains 148 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 132 time to evaluate : 0.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 109 CYS Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 229 ASP Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 42 ARG Chi-restraints excluded: chain B residue 118 ASP Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 334 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain N residue 99 CYS Chi-restraints excluded: chain N residue 105 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 5 optimal weight: 0.9990 chunk 7 optimal weight: 5.9990 chunk 50 optimal weight: 9.9990 chunk 79 optimal weight: 1.9990 chunk 65 optimal weight: 7.9990 chunk 35 optimal weight: 5.9990 chunk 29 optimal weight: 0.0470 chunk 27 optimal weight: 3.9990 chunk 92 optimal weight: 6.9990 chunk 1 optimal weight: 5.9990 chunk 70 optimal weight: 7.9990 overall best weight: 2.6086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3980 r_free = 0.3980 target = 0.172975 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3360 r_free = 0.3360 target = 0.117727 restraints weight = 8874.651| |-----------------------------------------------------------------------------| r_work (start): 0.3329 rms_B_bonded: 2.13 r_work: 0.3183 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.3045 rms_B_bonded: 4.33 restraints_weight: 0.2500 r_work (final): 0.3045 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8116 moved from start: 0.1955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.047 8086 Z= 0.232 Angle : 0.612 9.415 10970 Z= 0.319 Chirality : 0.046 0.158 1247 Planarity : 0.005 0.051 1400 Dihedral : 4.685 38.708 1120 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 5.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Rotamer: Outliers : 3.46 % Allowed : 15.77 % 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.05 (0.26), residues: 1001 helix: 1.50 (0.26), residues: 399 sheet: -0.02 (0.34), residues: 225 loop : -1.55 (0.29), residues: 377 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 19 TYR 0.014 0.002 TYR B 105 PHE 0.016 0.002 PHE A 212 TRP 0.020 0.002 TRP A 234 HIS 0.010 0.002 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00557 ( 8083) covalent geometry : angle 0.61219 (10964) SS BOND : bond 0.00653 ( 3) SS BOND : angle 0.88815 ( 6) hydrogen bonds : bond 0.04440 ( 408) hydrogen bonds : angle 4.30641 ( 1161) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 121 time to evaluate : 0.304 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 190 ARG cc_start: 0.7786 (ttp-110) cc_final: 0.6511 (ptp-170) REVERT: A 343 ASP cc_start: 0.8272 (m-30) cc_final: 0.7839 (m-30) REVERT: A 356 ARG cc_start: 0.8528 (ptp-170) cc_final: 0.8292 (ptp-110) REVERT: B 9 GLN cc_start: 0.6772 (mm110) cc_final: 0.6486 (mm110) REVERT: B 59 TYR cc_start: 0.8984 (OUTLIER) cc_final: 0.8053 (t80) REVERT: B 217 MET cc_start: 0.8642 (pmt) cc_final: 0.8331 (pmm) REVERT: N 105 ARG cc_start: 0.7611 (OUTLIER) cc_final: 0.7065 (ptt180) outliers start: 29 outliers final: 18 residues processed: 138 average time/residue: 0.7507 time to fit residues: 108.6115 Evaluate side-chains 139 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 119 time to evaluate : 0.318 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 27 ILE Chi-restraints excluded: chain R residue 109 CYS Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 189 ILE Chi-restraints excluded: chain R residue 268 ILE Chi-restraints excluded: chain R residue 275 VAL Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain A residue 250 SER Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 334 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain N residue 99 CYS Chi-restraints excluded: chain N residue 105 ARG Chi-restraints excluded: chain N residue 125 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 52 optimal weight: 4.9990 chunk 18 optimal weight: 0.6980 chunk 56 optimal weight: 0.9980 chunk 12 optimal weight: 0.8980 chunk 55 optimal weight: 0.3980 chunk 20 optimal weight: 0.9980 chunk 44 optimal weight: 0.9980 chunk 46 optimal weight: 0.0000 chunk 88 optimal weight: 0.0670 chunk 37 optimal weight: 1.9990 chunk 81 optimal weight: 0.4980 overall best weight: 0.3322 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4041 r_free = 0.4041 target = 0.179057 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3450 r_free = 0.3450 target = 0.124558 restraints weight = 8711.882| |-----------------------------------------------------------------------------| r_work (start): 0.3425 rms_B_bonded: 2.13 r_work: 0.3287 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.3151 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.3151 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8027 moved from start: 0.2081 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 8086 Z= 0.092 Angle : 0.506 11.068 10970 Z= 0.259 Chirality : 0.041 0.187 1247 Planarity : 0.004 0.047 1400 Dihedral : 4.197 39.748 1120 Min Nonbonded Distance : 2.518 Molprobity Statistics. All-atom Clashscore : 5.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % Rotamer: Outliers : 2.39 % Allowed : 17.80 % Favored : 79.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.42 (0.26), residues: 1001 helix: 1.89 (0.26), residues: 397 sheet: 0.18 (0.34), residues: 215 loop : -1.41 (0.29), residues: 389 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG G 27 TYR 0.015 0.001 TYR N 60 PHE 0.014 0.001 PHE A 212 TRP 0.017 0.001 TRP B 82 HIS 0.003 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00188 ( 8083) covalent geometry : angle 0.50571 (10964) SS BOND : bond 0.00265 ( 3) SS BOND : angle 0.52016 ( 6) hydrogen bonds : bond 0.03145 ( 408) hydrogen bonds : angle 3.98053 ( 1161) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 128 time to evaluate : 0.330 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 190 ARG cc_start: 0.7757 (ttp-110) cc_final: 0.6711 (ptp-110) REVERT: A 38 ARG cc_start: 0.8003 (mtp85) cc_final: 0.7649 (mtp180) REVERT: A 343 ASP cc_start: 0.8267 (m-30) cc_final: 0.7825 (m-30) REVERT: A 386 MET cc_start: 0.8543 (ttm) cc_final: 0.8033 (mtp) REVERT: A 389 ARG cc_start: 0.7410 (ptt-90) cc_final: 0.7118 (mtt180) REVERT: B 9 GLN cc_start: 0.6753 (mm110) cc_final: 0.6486 (mm110) REVERT: B 59 TYR cc_start: 0.8955 (OUTLIER) cc_final: 0.7962 (t80) REVERT: B 217 MET cc_start: 0.8643 (pmt) cc_final: 0.8287 (pmm) REVERT: B 234 PHE cc_start: 0.9287 (OUTLIER) cc_final: 0.8648 (m-80) REVERT: G 14 LYS cc_start: 0.8267 (ttpt) cc_final: 0.7376 (tttp) outliers start: 20 outliers final: 12 residues processed: 141 average time/residue: 0.7250 time to fit residues: 107.5295 Evaluate side-chains 132 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 118 time to evaluate : 0.318 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 109 CYS Chi-restraints excluded: chain R residue 154 LEU Chi-restraints excluded: chain R residue 275 VAL Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain A residue 250 SER Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 334 SER Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain N residue 99 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 19 optimal weight: 0.7980 chunk 69 optimal weight: 1.9990 chunk 81 optimal weight: 0.4980 chunk 82 optimal weight: 0.6980 chunk 55 optimal weight: 0.2980 chunk 56 optimal weight: 0.5980 chunk 23 optimal weight: 5.9990 chunk 53 optimal weight: 0.5980 chunk 21 optimal weight: 1.9990 chunk 59 optimal weight: 3.9990 chunk 52 optimal weight: 2.9990 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 176 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4040 r_free = 0.4040 target = 0.179090 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3448 r_free = 0.3448 target = 0.124400 restraints weight = 8769.773| |-----------------------------------------------------------------------------| r_work (start): 0.3422 rms_B_bonded: 2.14 r_work: 0.3282 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.3146 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.3146 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8030 moved from start: 0.2211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 8086 Z= 0.096 Angle : 0.520 11.014 10970 Z= 0.261 Chirality : 0.041 0.173 1247 Planarity : 0.004 0.047 1400 Dihedral : 4.084 41.771 1120 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 4.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % Rotamer: Outliers : 2.51 % Allowed : 18.16 % Favored : 79.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.61 (0.27), residues: 1001 helix: 2.01 (0.26), residues: 397 sheet: 0.16 (0.34), residues: 222 loop : -1.19 (0.30), residues: 382 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG G 27 TYR 0.013 0.001 TYR N 60 PHE 0.013 0.001 PHE A 212 TRP 0.015 0.001 TRP B 82 HIS 0.004 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00205 ( 8083) covalent geometry : angle 0.52020 (10964) SS BOND : bond 0.00279 ( 3) SS BOND : angle 0.53630 ( 6) hydrogen bonds : bond 0.03158 ( 408) hydrogen bonds : angle 3.91448 ( 1161) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 126 time to evaluate : 0.328 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 190 ARG cc_start: 0.7821 (ttp-110) cc_final: 0.6626 (ptp-170) REVERT: A 38 ARG cc_start: 0.7986 (mtp85) cc_final: 0.7640 (mtp180) REVERT: A 284 ASP cc_start: 0.8674 (m-30) cc_final: 0.8168 (m-30) REVERT: A 343 ASP cc_start: 0.8279 (m-30) cc_final: 0.7802 (m-30) REVERT: A 389 ARG cc_start: 0.7410 (ptt-90) cc_final: 0.7115 (mtt180) REVERT: B 59 TYR cc_start: 0.8953 (OUTLIER) cc_final: 0.7899 (t80) REVERT: B 217 MET cc_start: 0.8652 (pmt) cc_final: 0.8300 (pmm) REVERT: B 234 PHE cc_start: 0.9283 (OUTLIER) cc_final: 0.8718 (m-80) REVERT: G 14 LYS cc_start: 0.8276 (ttpt) cc_final: 0.7348 (tttp) REVERT: N 105 ARG cc_start: 0.7570 (OUTLIER) cc_final: 0.7180 (ptt180) outliers start: 21 outliers final: 14 residues processed: 139 average time/residue: 0.7227 time to fit residues: 105.7680 Evaluate side-chains 140 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 123 time to evaluate : 0.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 109 CYS Chi-restraints excluded: chain R residue 189 ILE Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 334 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain N residue 99 CYS Chi-restraints excluded: chain N residue 105 ARG Chi-restraints excluded: chain N residue 125 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 7 optimal weight: 9.9990 chunk 34 optimal weight: 0.9990 chunk 57 optimal weight: 0.2980 chunk 92 optimal weight: 5.9990 chunk 50 optimal weight: 9.9990 chunk 12 optimal weight: 0.7980 chunk 89 optimal weight: 0.9990 chunk 96 optimal weight: 1.9990 chunk 61 optimal weight: 3.9990 chunk 51 optimal weight: 0.0170 chunk 20 optimal weight: 3.9990 overall best weight: 0.6222 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 176 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4042 r_free = 0.4042 target = 0.179284 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3450 r_free = 0.3450 target = 0.124576 restraints weight = 8788.971| |-----------------------------------------------------------------------------| r_work (start): 0.3415 rms_B_bonded: 2.13 r_work: 0.3281 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.3146 rms_B_bonded: 4.41 restraints_weight: 0.2500 r_work (final): 0.3146 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8065 moved from start: 0.2290 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 8086 Z= 0.100 Angle : 0.529 11.179 10970 Z= 0.264 Chirality : 0.041 0.157 1247 Planarity : 0.004 0.047 1400 Dihedral : 4.069 44.004 1120 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 4.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.15 % Allowed : 18.64 % Favored : 79.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.71 (0.26), residues: 1001 helix: 2.10 (0.26), residues: 396 sheet: 0.32 (0.35), residues: 215 loop : -1.17 (0.30), residues: 390 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG G 27 TYR 0.014 0.001 TYR N 60 PHE 0.014 0.001 PHE A 212 TRP 0.015 0.001 TRP B 82 HIS 0.004 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00218 ( 8083) covalent geometry : angle 0.52863 (10964) SS BOND : bond 0.00291 ( 3) SS BOND : angle 0.51340 ( 6) hydrogen bonds : bond 0.03132 ( 408) hydrogen bonds : angle 3.93452 ( 1161) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 124 time to evaluate : 0.332 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 29 GLN cc_start: 0.8046 (tp-100) cc_final: 0.7783 (mm-40) REVERT: A 38 ARG cc_start: 0.8040 (mtp85) cc_final: 0.7682 (mtp180) REVERT: A 284 ASP cc_start: 0.8655 (m-30) cc_final: 0.8141 (m-30) REVERT: A 343 ASP cc_start: 0.8264 (m-30) cc_final: 0.7789 (m-30) REVERT: A 389 ARG cc_start: 0.7449 (ptt-90) cc_final: 0.7148 (mtt180) REVERT: B 59 TYR cc_start: 0.8973 (OUTLIER) cc_final: 0.8018 (t80) REVERT: B 217 MET cc_start: 0.8672 (pmt) cc_final: 0.8322 (pmm) REVERT: B 234 PHE cc_start: 0.9283 (OUTLIER) cc_final: 0.8716 (m-80) REVERT: G 14 LYS cc_start: 0.8302 (ttpt) cc_final: 0.7354 (tttp) REVERT: N 105 ARG cc_start: 0.7617 (ptt180) cc_final: 0.7234 (ptt180) outliers start: 18 outliers final: 15 residues processed: 136 average time/residue: 0.7119 time to fit residues: 101.7946 Evaluate side-chains 135 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 118 time to evaluate : 0.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 109 CYS Chi-restraints excluded: chain R residue 189 ILE Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain A residue 250 SER Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 334 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain N residue 99 CYS Chi-restraints excluded: chain N residue 125 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 97 optimal weight: 0.9980 chunk 16 optimal weight: 0.9980 chunk 59 optimal weight: 1.9990 chunk 84 optimal weight: 0.9980 chunk 35 optimal weight: 2.9990 chunk 74 optimal weight: 0.6980 chunk 0 optimal weight: 20.0000 chunk 69 optimal weight: 0.9990 chunk 71 optimal weight: 0.6980 chunk 54 optimal weight: 0.9980 chunk 12 optimal weight: 2.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4030 r_free = 0.4030 target = 0.177998 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3433 r_free = 0.3433 target = 0.123338 restraints weight = 8727.947| |-----------------------------------------------------------------------------| r_work (start): 0.3406 rms_B_bonded: 2.13 r_work: 0.3266 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.3130 rms_B_bonded: 4.35 restraints_weight: 0.2500 r_work (final): 0.3130 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8045 moved from start: 0.2321 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 8086 Z= 0.112 Angle : 0.544 11.556 10970 Z= 0.273 Chirality : 0.042 0.158 1247 Planarity : 0.004 0.046 1400 Dihedral : 4.157 43.683 1120 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 4.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 2.39 % Allowed : 19.00 % Favored : 78.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.75 (0.27), residues: 1001 helix: 2.09 (0.26), residues: 397 sheet: 0.20 (0.35), residues: 224 loop : -1.05 (0.30), residues: 380 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG G 27 TYR 0.013 0.001 TYR N 60 PHE 0.014 0.001 PHE A 212 TRP 0.015 0.001 TRP B 82 HIS 0.005 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00252 ( 8083) covalent geometry : angle 0.54435 (10964) SS BOND : bond 0.00341 ( 3) SS BOND : angle 0.55313 ( 6) hydrogen bonds : bond 0.03296 ( 408) hydrogen bonds : angle 3.97159 ( 1161) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 118 time to evaluate : 0.344 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 35 GLN cc_start: 0.8087 (tt0) cc_final: 0.7766 (tt0) REVERT: A 38 ARG cc_start: 0.8012 (mtp85) cc_final: 0.7634 (mtp180) REVERT: A 284 ASP cc_start: 0.8722 (m-30) cc_final: 0.8226 (m-30) REVERT: A 343 ASP cc_start: 0.8284 (m-30) cc_final: 0.7832 (m-30) REVERT: A 389 ARG cc_start: 0.7439 (ptt-90) cc_final: 0.7071 (mtt180) REVERT: B 59 TYR cc_start: 0.8939 (OUTLIER) cc_final: 0.7992 (t80) REVERT: B 217 MET cc_start: 0.8659 (pmt) cc_final: 0.8337 (pmm) REVERT: G 14 LYS cc_start: 0.8285 (ttpt) cc_final: 0.7345 (tttp) REVERT: N 105 ARG cc_start: 0.7592 (OUTLIER) cc_final: 0.7228 (ptt180) outliers start: 20 outliers final: 14 residues processed: 131 average time/residue: 0.7376 time to fit residues: 101.5511 Evaluate side-chains 130 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 114 time to evaluate : 0.338 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 109 CYS Chi-restraints excluded: chain R residue 189 ILE Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain A residue 250 SER Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 334 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain N residue 99 CYS Chi-restraints excluded: chain N residue 105 ARG Chi-restraints excluded: chain N residue 125 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 35 optimal weight: 3.9990 chunk 41 optimal weight: 6.9990 chunk 97 optimal weight: 1.9990 chunk 87 optimal weight: 4.9990 chunk 58 optimal weight: 1.9990 chunk 91 optimal weight: 0.7980 chunk 24 optimal weight: 6.9990 chunk 85 optimal weight: 0.8980 chunk 86 optimal weight: 0.7980 chunk 93 optimal weight: 0.8980 chunk 16 optimal weight: 7.9990 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4022 r_free = 0.4022 target = 0.177194 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.122438 restraints weight = 8789.126| |-----------------------------------------------------------------------------| r_work (start): 0.3394 rms_B_bonded: 2.12 r_work: 0.3250 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.3113 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.3113 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8057 moved from start: 0.2331 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8086 Z= 0.125 Angle : 0.559 12.035 10970 Z= 0.281 Chirality : 0.042 0.167 1247 Planarity : 0.004 0.046 1400 Dihedral : 4.208 42.503 1120 Min Nonbonded Distance : 2.410 Molprobity Statistics. All-atom Clashscore : 4.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 2.27 % Allowed : 19.35 % Favored : 78.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.73 (0.27), residues: 1001 helix: 2.07 (0.26), residues: 397 sheet: 0.30 (0.35), residues: 217 loop : -1.11 (0.30), residues: 387 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 19 TYR 0.015 0.001 TYR N 60 PHE 0.013 0.001 PHE A 212 TRP 0.015 0.002 TRP B 82 HIS 0.006 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00288 ( 8083) covalent geometry : angle 0.55915 (10964) SS BOND : bond 0.00381 ( 3) SS BOND : angle 0.59639 ( 6) hydrogen bonds : bond 0.03444 ( 408) hydrogen bonds : angle 4.00719 ( 1161) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2002 Ramachandran restraints generated. 1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 119 time to evaluate : 0.327 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 35 GLN cc_start: 0.8143 (tt0) cc_final: 0.7844 (tt0) REVERT: A 38 ARG cc_start: 0.8047 (mtp85) cc_final: 0.7649 (mtp180) REVERT: A 284 ASP cc_start: 0.8727 (m-30) cc_final: 0.8245 (m-30) REVERT: A 343 ASP cc_start: 0.8272 (m-30) cc_final: 0.7821 (m-30) REVERT: A 389 ARG cc_start: 0.7486 (ptt-90) cc_final: 0.7111 (mtt180) REVERT: B 59 TYR cc_start: 0.8959 (OUTLIER) cc_final: 0.7998 (t80) REVERT: B 197 ARG cc_start: 0.8286 (mmp80) cc_final: 0.8010 (mmp-170) REVERT: B 217 MET cc_start: 0.8754 (pmt) cc_final: 0.8388 (pmm) REVERT: G 14 LYS cc_start: 0.8278 (ttpt) cc_final: 0.7329 (tttp) REVERT: N 105 ARG cc_start: 0.7560 (OUTLIER) cc_final: 0.7153 (ptt180) outliers start: 19 outliers final: 14 residues processed: 131 average time/residue: 0.7772 time to fit residues: 106.8343 Evaluate side-chains 134 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 118 time to evaluate : 0.328 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 109 CYS Chi-restraints excluded: chain R residue 189 ILE Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain A residue 250 SER Chi-restraints excluded: chain B residue 37 ILE Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 334 SER Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain N residue 99 CYS Chi-restraints excluded: chain N residue 105 ARG Chi-restraints excluded: chain N residue 125 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 48 optimal weight: 6.9990 chunk 85 optimal weight: 0.9990 chunk 30 optimal weight: 4.9990 chunk 45 optimal weight: 1.9990 chunk 21 optimal weight: 5.9990 chunk 98 optimal weight: 0.7980 chunk 14 optimal weight: 10.0000 chunk 84 optimal weight: 0.8980 chunk 27 optimal weight: 0.9980 chunk 9 optimal weight: 0.6980 chunk 23 optimal weight: 5.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4031 r_free = 0.4031 target = 0.178015 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.123470 restraints weight = 8712.994| |-----------------------------------------------------------------------------| r_work (start): 0.3399 rms_B_bonded: 2.12 r_work: 0.3262 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.3126 rms_B_bonded: 4.40 restraints_weight: 0.2500 r_work (final): 0.3126 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.2409 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 8086 Z= 0.114 Angle : 0.550 11.609 10970 Z= 0.277 Chirality : 0.042 0.188 1247 Planarity : 0.004 0.047 1400 Dihedral : 4.127 42.189 1120 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 4.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.15 % Allowed : 19.47 % Favored : 78.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.76 (0.27), residues: 1001 helix: 2.10 (0.26), residues: 397 sheet: 0.25 (0.35), residues: 219 loop : -1.05 (0.30), residues: 385 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG G 27 TYR 0.015 0.001 TYR N 60 PHE 0.013 0.001 PHE A 212 TRP 0.014 0.001 TRP B 82 HIS 0.005 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00256 ( 8083) covalent geometry : angle 0.55026 (10964) SS BOND : bond 0.00345 ( 3) SS BOND : angle 0.56280 ( 6) hydrogen bonds : bond 0.03317 ( 408) hydrogen bonds : angle 3.97853 ( 1161) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3770.82 seconds wall clock time: 64 minutes 55.00 seconds (3895.00 seconds total)