Starting phenix.real_space_refine on Wed Mar 12 13:00:21 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7cx3_30490/03_2025/7cx3_30490.cif Found real_map, /net/cci-nas-00/data/ceres_data/7cx3_30490/03_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_30490/03_2025/7cx3_30490.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7cx3_30490/03_2025/7cx3_30490.map" model { file = "/net/cci-nas-00/data/ceres_data/7cx3_30490/03_2025/7cx3_30490.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7cx3_30490/03_2025/7cx3_30490.cif" } resolution = 2.8 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= 0.013 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): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/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: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 7, 'ASN:plan1': 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, 'GLU:plan': 2, 'ARG:plan': 1} 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: 4.57, per 1000 atoms: 0.58 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: 1.73 Conformation dependent library (CDL) restraints added in 1.0 seconds 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: 0.83 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: 2.21 Time building geometry restraints manager: 2.04 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: 0.620 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.300 Check model and map are aligned: 0.060 Set scattering table: 0.070 Process input model: 19.790 Find NCS groups from input model: 0.070 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:12.840 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.790 ------------------------------------------------------------------------------- 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 8083 Z= 0.405 Angle : 0.664 18.338 10964 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 : 7.93 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 (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: -1.96 (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 TRP 0.015 0.002 TRP B 82 HIS 0.008 0.001 HIS A 357 PHE 0.013 0.001 PHE A 212 TYR 0.038 0.002 TYR B 59 ARG 0.002 0.000 ARG N 98 *********************** 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 : 0.880 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: 1.3659 time to fit residues: 226.9831 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 : 0.806 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 83 optimal weight: 5.9990 chunk 75 optimal weight: 0.0670 chunk 41 optimal weight: 0.9980 chunk 25 optimal weight: 0.6980 chunk 50 optimal weight: 10.0000 chunk 40 optimal weight: 6.9990 chunk 77 optimal weight: 0.4980 chunk 30 optimal weight: 0.8980 chunk 47 optimal weight: 1.9990 chunk 57 optimal weight: 2.9990 chunk 89 optimal weight: 0.7980 overall best weight: 0.5918 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 191 HIS A 220 HIS B 17 GLN B 44 GLN N 5 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4028 r_free = 0.4028 target = 0.178109 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.123358 restraints weight = 8722.835| |-----------------------------------------------------------------------------| r_work (start): 0.3409 rms_B_bonded: 2.15 r_work: 0.3279 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.3143 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.3143 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8009 moved from start: 0.1415 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 8083 Z= 0.147 Angle : 0.508 9.568 10964 Z= 0.268 Chirality : 0.041 0.150 1247 Planarity : 0.004 0.047 1400 Dihedral : 4.597 45.943 1120 Min Nonbonded Distance : 2.520 Molprobity Statistics. All-atom Clashscore : 5.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 1.91 % Allowed : 11.11 % Favored : 86.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.61 (0.26), residues: 1001 helix: 0.94 (0.26), residues: 390 sheet: -0.19 (0.34), residues: 215 loop : -1.91 (0.28), residues: 396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.007 0.001 HIS A 357 PHE 0.013 0.001 PHE A 212 TYR 0.012 0.001 TYR B 124 ARG 0.004 0.000 ARG R 302 *********************** 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 156 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 140 time to evaluate : 0.815 Fit side-chains revert: symmetry clash REVERT: R 225 MET cc_start: 0.8054 (OUTLIER) cc_final: 0.7742 (ptm) REVERT: A 38 ARG cc_start: 0.8198 (mtp85) cc_final: 0.7702 (mtp-110) REVERT: A 343 ASP cc_start: 0.8268 (m-30) cc_final: 0.7823 (m-30) REVERT: A 346 LEU cc_start: 0.8499 (mt) cc_final: 0.8250 (mp) REVERT: A 378 ASP cc_start: 0.8318 (m-30) cc_final: 0.8108 (m-30) REVERT: A 386 MET cc_start: 0.8590 (ttm) cc_final: 0.8191 (mtp) REVERT: A 390 GLN cc_start: 0.7567 (mm-40) cc_final: 0.7363 (mm110) REVERT: B 9 GLN cc_start: 0.6580 (mm-40) cc_final: 0.6379 (mm110) REVERT: B 322 ASP cc_start: 0.8409 (t0) cc_final: 0.7913 (m-30) REVERT: G 14 LYS cc_start: 0.8201 (ttpt) cc_final: 0.7290 (tttp) REVERT: N 105 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.7299 (ptt180) outliers start: 16 outliers final: 5 residues processed: 146 average time/residue: 1.3405 time to fit residues: 206.3585 Evaluate side-chains 131 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 124 time to evaluate : 0.921 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 109 CYS Chi-restraints excluded: chain R residue 111 TYR Chi-restraints excluded: chain R residue 225 MET Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain N residue 105 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 60 optimal weight: 1.9990 chunk 73 optimal weight: 2.9990 chunk 75 optimal weight: 0.6980 chunk 3 optimal weight: 1.9990 chunk 39 optimal weight: 4.9990 chunk 58 optimal weight: 1.9990 chunk 38 optimal weight: 5.9990 chunk 0 optimal weight: 20.0000 chunk 53 optimal weight: 4.9990 chunk 36 optimal weight: 2.9990 chunk 70 optimal weight: 0.6980 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 220 HIS B 17 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3985 r_free = 0.3985 target = 0.173955 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3395 r_free = 0.3395 target = 0.120091 restraints weight = 8785.519| |-----------------------------------------------------------------------------| r_work (start): 0.3352 rms_B_bonded: 2.10 r_work: 0.3213 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.3079 rms_B_bonded: 4.31 restraints_weight: 0.2500 r_work (final): 0.3079 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.1651 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 8083 Z= 0.231 Angle : 0.546 8.685 10964 Z= 0.285 Chirality : 0.043 0.159 1247 Planarity : 0.004 0.050 1400 Dihedral : 4.567 37.293 1120 Min Nonbonded Distance : 2.471 Molprobity Statistics. All-atom Clashscore : 4.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 2.51 % Allowed : 13.98 % Favored : 83.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.26), residues: 1001 helix: 1.39 (0.26), residues: 391 sheet: 0.05 (0.34), residues: 224 loop : -1.69 (0.28), residues: 386 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 234 HIS 0.009 0.001 HIS A 357 PHE 0.013 0.001 PHE A 212 TYR 0.013 0.001 TYR B 124 ARG 0.004 0.000 ARG B 19 *********************** 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 147 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 126 time to evaluate : 0.813 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: R 225 MET cc_start: 0.8229 (OUTLIER) cc_final: 0.7866 (ptm) REVERT: A 343 ASP cc_start: 0.8282 (m-30) cc_final: 0.7878 (m-30) REVERT: A 386 MET cc_start: 0.8631 (ttm) cc_final: 0.8224 (mtp) REVERT: B 9 GLN cc_start: 0.6792 (mm-40) cc_final: 0.6574 (mm110) REVERT: G 14 LYS cc_start: 0.8217 (ttpt) cc_final: 0.7314 (tttp) REVERT: N 105 ARG cc_start: 0.7720 (OUTLIER) cc_final: 0.7242 (ptt180) outliers start: 21 outliers final: 13 residues processed: 136 average time/residue: 1.3977 time to fit residues: 199.6216 Evaluate side-chains 131 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 116 time to evaluate : 0.805 ------------------------------------------------------------------------------- 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 R residue 275 VAL Chi-restraints excluded: chain R residue 318 LEU Chi-restraints excluded: chain A residue 35 GLN Chi-restraints excluded: chain B residue 42 ARG 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 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=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 89 optimal weight: 3.9990 chunk 27 optimal weight: 2.9990 chunk 22 optimal weight: 7.9990 chunk 38 optimal weight: 4.9990 chunk 71 optimal weight: 4.9990 chunk 54 optimal weight: 0.0870 chunk 63 optimal weight: 0.0030 chunk 15 optimal weight: 0.7980 chunk 70 optimal weight: 0.9990 chunk 69 optimal weight: 1.9990 chunk 85 optimal weight: 1.9990 overall best weight: 0.7772 ------------------------------------------------------------------------------- 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 = 0.4028 r_free = 0.4028 target = 0.177704 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3434 r_free = 0.3434 target = 0.123319 restraints weight = 8721.394| |-----------------------------------------------------------------------------| r_work (start): 0.3400 rms_B_bonded: 2.13 r_work: 0.3265 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.3131 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.3131 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8081 moved from start: 0.1836 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 8083 Z= 0.152 Angle : 0.510 9.553 10964 Z= 0.262 Chirality : 0.041 0.197 1247 Planarity : 0.004 0.048 1400 Dihedral : 4.271 37.643 1120 Min Nonbonded Distance : 2.492 Molprobity Statistics. All-atom Clashscore : 4.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.87 % Allowed : 14.93 % Favored : 82.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.26), residues: 1001 helix: 1.67 (0.26), residues: 397 sheet: 0.11 (0.35), residues: 219 loop : -1.57 (0.28), residues: 385 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.006 0.001 HIS A 357 PHE 0.014 0.001 PHE A 212 TYR 0.011 0.001 TYR B 124 ARG 0.008 0.000 ARG A 356 *********************** 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 151 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 127 time to evaluate : 0.804 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: R 225 MET cc_start: 0.8184 (OUTLIER) cc_final: 0.7801 (ptm) REVERT: A 38 ARG cc_start: 0.8140 (mtp85) cc_final: 0.7754 (mtm-85) REVERT: A 343 ASP cc_start: 0.8301 (m-30) cc_final: 0.7877 (m-30) REVERT: A 378 ASP cc_start: 0.8322 (m-30) cc_final: 0.8118 (m-30) REVERT: A 386 MET cc_start: 0.8703 (ttm) cc_final: 0.8227 (mtp) REVERT: B 217 MET cc_start: 0.8636 (pmt) cc_final: 0.8390 (pmm) REVERT: G 14 LYS cc_start: 0.8240 (ttpt) cc_final: 0.7325 (tttp) REVERT: N 105 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.7177 (ptt180) outliers start: 24 outliers final: 13 residues processed: 142 average time/residue: 1.3788 time to fit residues: 206.0948 Evaluate side-chains 138 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 123 time to evaluate : 0.867 ------------------------------------------------------------------------------- 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 250 SER 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 Chi-restraints excluded: chain N residue 125 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 18 optimal weight: 2.9990 chunk 32 optimal weight: 5.9990 chunk 52 optimal weight: 5.9990 chunk 4 optimal weight: 9.9990 chunk 97 optimal weight: 0.4980 chunk 58 optimal weight: 1.9990 chunk 84 optimal weight: 0.0010 chunk 5 optimal weight: 10.0000 chunk 64 optimal weight: 0.8980 chunk 23 optimal weight: 9.9990 chunk 77 optimal weight: 3.9990 overall best weight: 1.2790 ------------------------------------------------------------------------------- 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 = 0.4010 r_free = 0.4010 target = 0.176004 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.121103 restraints weight = 8749.321| |-----------------------------------------------------------------------------| r_work (start): 0.3376 rms_B_bonded: 2.13 r_work: 0.3234 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.3096 rms_B_bonded: 4.34 restraints_weight: 0.2500 r_work (final): 0.3096 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8059 moved from start: 0.1943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 8083 Z= 0.206 Angle : 0.544 9.443 10964 Z= 0.280 Chirality : 0.043 0.186 1247 Planarity : 0.004 0.049 1400 Dihedral : 4.281 32.952 1120 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 4.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 3.11 % Allowed : 15.77 % Favored : 81.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.33 (0.26), residues: 1001 helix: 1.76 (0.26), residues: 397 sheet: 0.12 (0.34), residues: 224 loop : -1.40 (0.29), residues: 380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A 234 HIS 0.006 0.001 HIS A 357 PHE 0.014 0.001 PHE A 212 TYR 0.013 0.001 TYR B 124 ARG 0.006 0.000 ARG A 356 *********************** 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 153 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 127 time to evaluate : 0.899 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.8128 (mtp85) cc_final: 0.7690 (mtp180) REVERT: A 343 ASP cc_start: 0.8259 (m-30) cc_final: 0.7836 (m-30) REVERT: A 378 ASP cc_start: 0.8293 (m-30) cc_final: 0.8090 (m-30) REVERT: A 386 MET cc_start: 0.8628 (ttm) cc_final: 0.8177 (mtp) REVERT: B 59 TYR cc_start: 0.8994 (OUTLIER) cc_final: 0.8025 (t80) REVERT: B 217 MET cc_start: 0.8635 (pmt) cc_final: 0.8364 (pmm) REVERT: G 14 LYS cc_start: 0.8249 (ttpt) cc_final: 0.7299 (tttp) REVERT: N 105 ARG cc_start: 0.7632 (OUTLIER) cc_final: 0.7248 (ptt180) outliers start: 26 outliers final: 15 residues processed: 141 average time/residue: 1.3674 time to fit residues: 202.9562 Evaluate side-chains 139 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 122 time to evaluate : 0.822 ------------------------------------------------------------------------------- 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 318 LEU 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 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 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 91 optimal weight: 0.0060 chunk 72 optimal weight: 0.9980 chunk 22 optimal weight: 5.9990 chunk 94 optimal weight: 3.9990 chunk 76 optimal weight: 0.5980 chunk 58 optimal weight: 4.9990 chunk 54 optimal weight: 0.8980 chunk 88 optimal weight: 0.9990 chunk 26 optimal weight: 6.9990 chunk 44 optimal weight: 0.8980 chunk 39 optimal weight: 0.8980 overall best weight: 0.6596 ------------------------------------------------------------------------------- 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 = 0.4033 r_free = 0.4033 target = 0.178362 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3438 r_free = 0.3438 target = 0.123676 restraints weight = 8660.685| |-----------------------------------------------------------------------------| r_work (start): 0.3405 rms_B_bonded: 2.13 r_work: 0.3269 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.3136 rms_B_bonded: 4.39 restraints_weight: 0.2500 r_work (final): 0.3136 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8072 moved from start: 0.2091 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 8083 Z= 0.143 Angle : 0.506 9.802 10964 Z= 0.260 Chirality : 0.041 0.155 1247 Planarity : 0.004 0.048 1400 Dihedral : 4.105 39.245 1120 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 4.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 2.39 % Allowed : 17.56 % Favored : 80.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.27), residues: 1001 helix: 1.93 (0.26), residues: 397 sheet: 0.24 (0.35), residues: 217 loop : -1.30 (0.29), residues: 387 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 82 HIS 0.005 0.001 HIS A 357 PHE 0.013 0.001 PHE A 212 TYR 0.010 0.001 TYR B 124 ARG 0.005 0.000 ARG A 356 *********************** 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 147 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 127 time to evaluate : 0.804 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 190 ARG cc_start: 0.7808 (ttp-110) cc_final: 0.6756 (ptp-110) REVERT: A 35 GLN cc_start: 0.8093 (tt0) cc_final: 0.7782 (tt0) REVERT: A 38 ARG cc_start: 0.8077 (mtp85) cc_final: 0.7721 (mtm-85) REVERT: A 284 ASP cc_start: 0.8654 (m-30) cc_final: 0.8169 (m-30) REVERT: A 343 ASP cc_start: 0.8240 (m-30) cc_final: 0.7802 (m-30) REVERT: A 386 MET cc_start: 0.8705 (ttm) cc_final: 0.8238 (mtp) REVERT: B 59 TYR cc_start: 0.8968 (OUTLIER) cc_final: 0.7958 (t80) REVERT: B 217 MET cc_start: 0.8623 (pmt) cc_final: 0.8353 (pmm) REVERT: B 234 PHE cc_start: 0.9349 (OUTLIER) cc_final: 0.8597 (m-80) REVERT: G 14 LYS cc_start: 0.8270 (ttpt) cc_final: 0.7343 (tttp) REVERT: N 105 ARG cc_start: 0.7622 (OUTLIER) cc_final: 0.7232 (ptt180) outliers start: 20 outliers final: 16 residues processed: 141 average time/residue: 1.3577 time to fit residues: 201.6073 Evaluate side-chains 137 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 118 time to evaluate : 0.796 ------------------------------------------------------------------------------- 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 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 118 ASP 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=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 23 optimal weight: 10.0000 chunk 7 optimal weight: 8.9990 chunk 21 optimal weight: 2.9990 chunk 32 optimal weight: 4.9990 chunk 71 optimal weight: 4.9990 chunk 94 optimal weight: 5.9990 chunk 72 optimal weight: 0.9990 chunk 33 optimal weight: 3.9990 chunk 52 optimal weight: 3.9990 chunk 85 optimal weight: 0.7980 chunk 11 optimal weight: 10.0000 overall best weight: 2.5588 ------------------------------------------------------------------------------- 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 B 176 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3982 r_free = 0.3982 target = 0.173194 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3364 r_free = 0.3364 target = 0.118028 restraints weight = 8766.088| |-----------------------------------------------------------------------------| r_work (start): 0.3334 rms_B_bonded: 2.12 r_work: 0.3190 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.3052 rms_B_bonded: 4.29 restraints_weight: 0.2500 r_work (final): 0.3052 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8110 moved from start: 0.2127 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.046 8083 Z= 0.360 Angle : 0.630 10.571 10964 Z= 0.325 Chirality : 0.045 0.155 1247 Planarity : 0.005 0.050 1400 Dihedral : 4.543 33.393 1120 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 5.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 3.35 % Allowed : 16.97 % Favored : 79.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.26 (0.26), residues: 1001 helix: 1.64 (0.26), residues: 397 sheet: 0.06 (0.34), residues: 226 loop : -1.36 (0.29), residues: 378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A 234 HIS 0.012 0.002 HIS A 357 PHE 0.015 0.002 PHE A 212 TYR 0.015 0.002 TYR B 124 ARG 0.009 0.001 ARG A 356 *********************** 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 148 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 120 time to evaluate : 0.866 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 190 ARG cc_start: 0.7876 (ttp-110) cc_final: 0.6762 (ptp-110) REVERT: A 343 ASP cc_start: 0.8327 (m-30) cc_final: 0.7898 (m-30) REVERT: A 389 ARG cc_start: 0.7877 (ttm170) cc_final: 0.7476 (ttm170) REVERT: B 59 TYR cc_start: 0.8990 (OUTLIER) cc_final: 0.8020 (t80) REVERT: B 217 MET cc_start: 0.8718 (pmt) cc_final: 0.8409 (pmm) REVERT: N 105 ARG cc_start: 0.7586 (OUTLIER) cc_final: 0.7061 (ptt180) outliers start: 28 outliers final: 17 residues processed: 136 average time/residue: 1.4118 time to fit residues: 202.1272 Evaluate side-chains 134 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 115 time to evaluate : 0.800 ------------------------------------------------------------------------------- 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 189 ILE Chi-restraints excluded: chain R residue 275 VAL Chi-restraints excluded: chain R residue 318 LEU 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 143 THR 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 87 optimal weight: 1.9990 chunk 62 optimal weight: 0.0770 chunk 84 optimal weight: 4.9990 chunk 43 optimal weight: 3.9990 chunk 50 optimal weight: 2.9990 chunk 98 optimal weight: 2.9990 chunk 38 optimal weight: 1.9990 chunk 69 optimal weight: 0.5980 chunk 11 optimal weight: 6.9990 chunk 13 optimal weight: 8.9990 chunk 1 optimal weight: 6.9990 overall best weight: 1.5344 ------------------------------------------------------------------------------- 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 = 0.3999 r_free = 0.3999 target = 0.174954 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3388 r_free = 0.3388 target = 0.119900 restraints weight = 8786.584| |-----------------------------------------------------------------------------| r_work (start): 0.3359 rms_B_bonded: 2.13 r_work: 0.3219 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.3080 rms_B_bonded: 4.31 restraints_weight: 0.2500 r_work (final): 0.3080 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8098 moved from start: 0.2149 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 8083 Z= 0.238 Angle : 0.580 10.855 10964 Z= 0.298 Chirality : 0.043 0.164 1247 Planarity : 0.004 0.048 1400 Dihedral : 4.410 35.485 1120 Min Nonbonded Distance : 2.392 Molprobity Statistics. All-atom Clashscore : 4.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 2.15 % Allowed : 18.76 % Favored : 79.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.26), residues: 1001 helix: 1.75 (0.26), residues: 397 sheet: 0.08 (0.34), residues: 226 loop : -1.25 (0.29), residues: 378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 234 HIS 0.008 0.001 HIS A 357 PHE 0.015 0.001 PHE A 212 TYR 0.014 0.001 TYR N 95 ARG 0.008 0.000 ARG A 356 *********************** 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 137 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 119 time to evaluate : 0.873 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 190 ARG cc_start: 0.7912 (ttp-110) cc_final: 0.6803 (ptp-110) REVERT: A 38 ARG cc_start: 0.8135 (mtp85) cc_final: 0.7689 (mtp180) REVERT: A 343 ASP cc_start: 0.8279 (m-30) cc_final: 0.7816 (m-30) REVERT: A 386 MET cc_start: 0.8620 (ttm) cc_final: 0.8191 (mtp) REVERT: B 59 TYR cc_start: 0.8969 (OUTLIER) cc_final: 0.7997 (t80) REVERT: B 217 MET cc_start: 0.8728 (pmt) cc_final: 0.8407 (pmm) REVERT: N 105 ARG cc_start: 0.7635 (OUTLIER) cc_final: 0.7216 (ptt180) outliers start: 18 outliers final: 14 residues processed: 131 average time/residue: 1.4397 time to fit residues: 198.2066 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 : 0.812 ------------------------------------------------------------------------------- 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 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 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=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 99 random chunks: chunk 20 optimal weight: 2.9990 chunk 55 optimal weight: 0.6980 chunk 46 optimal weight: 0.7980 chunk 34 optimal weight: 0.8980 chunk 93 optimal weight: 4.9990 chunk 19 optimal weight: 1.9990 chunk 42 optimal weight: 0.6980 chunk 86 optimal weight: 2.9990 chunk 12 optimal weight: 0.9990 chunk 52 optimal weight: 3.9990 chunk 71 optimal weight: 3.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- 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 82 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4021 r_free = 0.4021 target = 0.177186 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.122304 restraints weight = 8894.899| |-----------------------------------------------------------------------------| r_work (start): 0.3392 rms_B_bonded: 2.16 r_work: 0.3249 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.3112 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.3112 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8047 moved from start: 0.2243 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8083 Z= 0.164 Angle : 0.545 11.049 10964 Z= 0.278 Chirality : 0.042 0.162 1247 Planarity : 0.004 0.047 1400 Dihedral : 4.167 31.291 1120 Min Nonbonded Distance : 2.419 Molprobity Statistics. All-atom Clashscore : 4.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 2.39 % Allowed : 18.64 % Favored : 78.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.58 (0.27), residues: 1001 helix: 1.92 (0.26), residues: 397 sheet: 0.20 (0.35), residues: 222 loop : -1.16 (0.30), residues: 382 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A 234 HIS 0.005 0.001 HIS A 357 PHE 0.013 0.001 PHE A 212 TYR 0.013 0.001 TYR N 95 ARG 0.007 0.000 ARG A 356 *********************** 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 139 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 119 time to evaluate : 0.866 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 190 ARG cc_start: 0.7922 (ttp-110) cc_final: 0.6819 (ptp-110) REVERT: A 38 ARG cc_start: 0.8028 (mtp85) cc_final: 0.7628 (mtp180) REVERT: A 343 ASP cc_start: 0.8261 (m-30) cc_final: 0.7798 (m-30) REVERT: A 386 MET cc_start: 0.8595 (ttm) cc_final: 0.8177 (mtp) REVERT: A 389 ARG cc_start: 0.7966 (ttm170) cc_final: 0.7505 (ttm170) REVERT: B 59 TYR cc_start: 0.8950 (OUTLIER) cc_final: 0.7992 (t80) REVERT: B 175 GLN cc_start: 0.7701 (mp10) cc_final: 0.7295 (mp-120) REVERT: G 14 LYS cc_start: 0.8269 (ttpt) cc_final: 0.7339 (tttp) REVERT: N 105 ARG cc_start: 0.7597 (OUTLIER) cc_final: 0.7221 (ptt180) outliers start: 20 outliers final: 14 residues processed: 134 average time/residue: 1.4407 time to fit residues: 202.8350 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 : 0.805 ------------------------------------------------------------------------------- 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 318 LEU 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 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 26 optimal weight: 0.9990 chunk 91 optimal weight: 0.0040 chunk 71 optimal weight: 0.9980 chunk 44 optimal weight: 2.9990 chunk 6 optimal weight: 9.9990 chunk 82 optimal weight: 0.6980 chunk 84 optimal weight: 8.9990 chunk 75 optimal weight: 0.9990 chunk 70 optimal weight: 3.9990 chunk 58 optimal weight: 0.2980 chunk 12 optimal weight: 0.7980 overall best weight: 0.5592 ------------------------------------------------------------------------------- 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 = 0.4033 r_free = 0.4033 target = 0.178499 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3443 r_free = 0.3443 target = 0.124110 restraints weight = 8670.301| |-----------------------------------------------------------------------------| r_work (start): 0.3409 rms_B_bonded: 2.12 r_work: 0.3273 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.3139 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.3139 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8074 moved from start: 0.2343 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.047 8083 Z= 0.144 Angle : 0.539 12.597 10964 Z= 0.273 Chirality : 0.041 0.163 1247 Planarity : 0.004 0.047 1400 Dihedral : 4.057 35.942 1120 Min Nonbonded Distance : 2.402 Molprobity Statistics. All-atom Clashscore : 4.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 1.79 % Allowed : 19.12 % Favored : 79.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.27), residues: 1001 helix: 2.05 (0.26), residues: 397 sheet: 0.26 (0.35), residues: 220 loop : -1.06 (0.30), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 169 HIS 0.004 0.001 HIS A 357 PHE 0.012 0.001 PHE A 212 TYR 0.012 0.001 TYR N 95 ARG 0.011 0.000 ARG A 356 ********************** 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 137 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 122 time to evaluate : 0.793 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 190 ARG cc_start: 0.7976 (ttp-110) cc_final: 0.6881 (ptp-110) REVERT: A 29 GLN cc_start: 0.8055 (tp40) cc_final: 0.7782 (mm-40) REVERT: A 38 ARG cc_start: 0.8010 (mtp85) cc_final: 0.7637 (mtm-85) REVERT: A 343 ASP cc_start: 0.8258 (m-30) cc_final: 0.7818 (m-30) REVERT: A 386 MET cc_start: 0.8630 (ttm) cc_final: 0.8250 (mtp) REVERT: A 389 ARG cc_start: 0.7810 (ttm170) cc_final: 0.7557 (ttm170) REVERT: B 59 TYR cc_start: 0.8944 (OUTLIER) cc_final: 0.7919 (t80) REVERT: B 217 MET cc_start: 0.8717 (pmt) cc_final: 0.8412 (pmm) REVERT: G 14 LYS cc_start: 0.8314 (ttpt) cc_final: 0.7385 (tttp) REVERT: G 21 MET cc_start: 0.7801 (ttt) cc_final: 0.7507 (ttt) REVERT: N 105 ARG cc_start: 0.7602 (OUTLIER) cc_final: 0.7229 (ptt180) outliers start: 15 outliers final: 13 residues processed: 132 average time/residue: 1.4088 time to fit residues: 195.3573 Evaluate side-chains 135 residues out of total 869 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 120 time to evaluate : 0.821 ------------------------------------------------------------------------------- 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 318 LEU Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 241 VAL 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 46 optimal weight: 0.8980 chunk 8 optimal weight: 5.9990 chunk 1 optimal weight: 7.9990 chunk 89 optimal weight: 3.9990 chunk 27 optimal weight: 3.9990 chunk 34 optimal weight: 0.4980 chunk 96 optimal weight: 0.9980 chunk 0 optimal weight: 10.0000 chunk 73 optimal weight: 5.9990 chunk 52 optimal weight: 0.0010 chunk 59 optimal weight: 1.9990 overall best weight: 0.8788 ------------------------------------------------------------------------------- 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 B 176 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4023 r_free = 0.4023 target = 0.177451 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.122798 restraints weight = 8761.210| |-----------------------------------------------------------------------------| r_work (start): 0.3399 rms_B_bonded: 2.14 r_work: 0.3257 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.3123 rms_B_bonded: 4.34 restraints_weight: 0.2500 r_work (final): 0.3123 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8041 moved from start: 0.2380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8083 Z= 0.169 Angle : 0.552 12.418 10964 Z= 0.280 Chirality : 0.042 0.167 1247 Planarity : 0.004 0.048 1400 Dihedral : 4.077 30.001 1120 Min Nonbonded Distance : 2.404 Molprobity Statistics. All-atom Clashscore : 4.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.27), residues: 1001 helix: 2.03 (0.26), residues: 397 sheet: 0.23 (0.34), residues: 222 loop : -1.01 (0.31), residues: 382 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP B 82 HIS 0.005 0.001 HIS A 357 PHE 0.014 0.001 PHE A 212 TYR 0.013 0.001 TYR N 95 ARG 0.005 0.000 ARG G 27 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7123.39 seconds wall clock time: 121 minutes 39.45 seconds (7299.45 seconds total)