Starting phenix.real_space_refine on Wed Jan 15 17:52:17 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8xoh_38529/01_2025/8xoh_38529.cif Found real_map, /net/cci-nas-00/data/ceres_data/8xoh_38529/01_2025/8xoh_38529.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8xoh_38529/01_2025/8xoh_38529.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8xoh_38529/01_2025/8xoh_38529.map" model { file = "/net/cci-nas-00/data/ceres_data/8xoh_38529/01_2025/8xoh_38529.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8xoh_38529/01_2025/8xoh_38529.cif" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.007 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 55 5.16 5 C 5600 2.51 5 N 1529 2.21 5 O 1625 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 13 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 8809 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 1875 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1875 Classifications: {'peptide': 228} Link IDs: {'PTRANS': 6, 'TRANS': 221} Chain breaks: 2 Chain: "B" Number of atoms: 2581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2581 Classifications: {'peptide': 338} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 5, 'TRANS': 332} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLU:plan': 1, 'HIS:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "E" Number of atoms: 1746 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1746 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 218} Chain breaks: 2 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "G" Number of atoms: 436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 436 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 4, 'TRANS': 52} Chain: "R" Number of atoms: 2171 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2171 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 7, 'TRANS': 257} Chain breaks: 3 Time building chain proxies: 5.16, per 1000 atoms: 0.59 Number of scatterers: 8809 At special positions: 0 Unit cell: (111.384, 118.881, 108.171, 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 55 16.00 O 1625 8.00 N 1529 7.00 C 5600 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.17 Conformation dependent library (CDL) restraints added in 981.2 milliseconds 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2098 Finding SS restraints... Secondary structure from input PDB file: 30 helices and 13 sheets defined 41.7% alpha, 23.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.96 Creating SS restraints... Processing helix chain 'A' and resid 15 through 40 removed outlier: 3.792A pdb=" N ALA A 19 " --> pdb=" O GLU A 15 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N VAL A 36 " --> pdb=" O LYS A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 52 through 60 Processing helix chain 'A' and resid 233 through 237 Processing helix chain 'A' and resid 265 through 278 Processing helix chain 'A' and resid 293 through 304 removed outlier: 3.515A pdb=" N GLY A 304 " --> pdb=" O LYS A 300 " (cutoff:3.500A) Processing helix chain 'A' and resid 307 through 311 Processing helix chain 'A' and resid 312 through 318 removed outlier: 3.601A pdb=" N TYR A 318 " --> pdb=" O PHE A 315 " (cutoff:3.500A) Processing helix chain 'A' and resid 331 through 353 removed outlier: 4.035A pdb=" N ILE A 348 " --> pdb=" O GLU A 344 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N SER A 352 " --> pdb=" O ILE A 348 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLY A 353 " --> pdb=" O SER A 349 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 391 removed outlier: 4.335A pdb=" N ARG A 373 " --> pdb=" O THR A 369 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 26 Processing helix chain 'B' and resid 29 through 35 Processing helix chain 'E' and resid 28 through 32 Processing helix chain 'E' and resid 53 through 56 removed outlier: 3.986A pdb=" N GLY E 56 " --> pdb=" O SER E 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 53 through 56' Processing helix chain 'E' and resid 87 through 91 Processing helix chain 'E' and resid 220 through 224 removed outlier: 4.008A pdb=" N VAL E 224 " --> pdb=" O ALA E 221 " (cutoff:3.500A) Processing helix chain 'G' and resid 7 through 25 Processing helix chain 'G' and resid 29 through 45 Processing helix chain 'G' and resid 46 through 48 No H-bonds generated for 'chain 'G' and resid 46 through 48' Processing helix chain 'R' and resid 52 through 87 removed outlier: 3.749A pdb=" N GLY R 58 " --> pdb=" O GLN R 54 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N PHE R 70 " --> pdb=" O THR R 66 " (cutoff:3.500A) Proline residue: R 71 - end of helix removed outlier: 3.555A pdb=" N PHE R 87 " --> pdb=" O VAL R 83 " (cutoff:3.500A) Processing helix chain 'R' and resid 88 through 91 removed outlier: 3.524A pdb=" N MET R 91 " --> pdb=" O ARG R 88 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 88 through 91' Processing helix chain 'R' and resid 92 through 116 removed outlier: 3.705A pdb=" N LEU R 96 " --> pdb=" O THR R 92 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N TYR R 97 " --> pdb=" O ILE R 93 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU R 113 " --> pdb=" O VAL R 109 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE R 114 " --> pdb=" O ALA R 110 " (cutoff:3.500A) Processing helix chain 'R' and resid 119 through 124 removed outlier: 3.590A pdb=" N TYR R 123 " --> pdb=" O LEU R 119 " (cutoff:3.500A) Processing helix chain 'R' and resid 126 through 160 Processing helix chain 'R' and resid 163 through 168 removed outlier: 3.615A pdb=" N SER R 166 " --> pdb=" O MET R 163 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LEU R 167 " --> pdb=" O ARG R 164 " (cutoff:3.500A) Processing helix chain 'R' and resid 170 through 200 Proline residue: R 192 - end of helix Processing helix chain 'R' and resid 211 through 223 Processing helix chain 'R' and resid 223 through 248 Processing helix chain 'R' and resid 254 through 285 removed outlier: 3.545A pdb=" N LEU R 258 " --> pdb=" O ARG R 254 " (cutoff:3.500A) Proline residue: R 274 - end of helix Processing helix chain 'R' and resid 302 through 325 removed outlier: 3.931A pdb=" N SER R 317 " --> pdb=" O ALA R 313 " (cutoff:3.500A) Proline residue: R 321 - end of helix Processing helix chain 'R' and resid 328 through 342 removed outlier: 3.578A pdb=" N ARG R 332 " --> pdb=" O GLY R 328 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 208 through 214 removed outlier: 6.891A pdb=" N ARG A 42 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 7.824A pdb=" N ILE A 245 " --> pdb=" O ARG A 42 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N LEU A 44 " --> pdb=" O ILE A 245 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N VAL A 247 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N LEU A 46 " --> pdb=" O VAL A 247 " (cutoff:3.500A) removed outlier: 8.640A pdb=" N ASP A 249 " --> pdb=" O LEU A 46 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N PHE A 290 " --> pdb=" O ILE A 244 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N PHE A 246 " --> pdb=" O PHE A 290 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N ASN A 292 " --> pdb=" O PHE A 246 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N VAL A 248 " --> pdb=" O ASN A 292 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 46 through 52 removed outlier: 5.660A pdb=" N THR B 47 " --> pdb=" O ASN B 340 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N ASN B 340 " --> pdb=" O THR B 47 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N PHE B 335 " --> pdb=" O SER B 331 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.502A pdb=" N ALA B 60 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.790A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLY B 116 " --> pdb=" O ILE B 120 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N ILE B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 146 through 151 removed outlier: 3.599A pdb=" N CYS B 148 " --> pdb=" O SER B 160 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.714A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ALA B 208 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N THR B 221 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N LEU B 210 " --> pdb=" O ARG B 219 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N MET B 217 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.477A pdb=" N CYS B 250 " --> pdb=" O THR B 263 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N THR B 263 " --> pdb=" O CYS B 250 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N LEU B 252 " --> pdb=" O LEU B 261 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN B 259 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.751A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 3 through 7 Processing sheet with id=AB1, first strand: chain 'E' and resid 10 through 12 removed outlier: 5.784A pdb=" N GLY E 10 " --> pdb=" O THR E 118 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N MET E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N TYR E 50 " --> pdb=" O MET E 34 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 140 through 142 Processing sheet with id=AB3, first strand: chain 'E' and resid 146 through 148 removed outlier: 6.463A pdb=" N LEU E 178 " --> pdb=" O LEU E 187 " (cutoff:3.500A) removed outlier: 5.619A pdb=" N LEU E 187 " --> pdb=" O LEU E 178 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 146 through 148 removed outlier: 4.012A pdb=" N THR E 238 " --> pdb=" O GLN E 231 " (cutoff:3.500A) 472 hydrogen bonds defined for protein. 1326 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: 2.61 Time building geometry restraints manager: 2.53 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 2012 1.33 - 1.45: 1970 1.45 - 1.57: 4927 1.57 - 1.69: 0 1.69 - 1.81: 80 Bond restraints: 8989 Sorted by residual: bond pdb=" C THR A 325 " pdb=" N PRO A 326 " ideal model delta sigma weight residual 1.329 1.365 -0.036 1.25e-02 6.40e+03 8.13e+00 bond pdb=" C LEU R 304 " pdb=" O LEU R 304 " ideal model delta sigma weight residual 1.236 1.210 0.026 1.15e-02 7.56e+03 5.22e+00 bond pdb=" CB ASP A 272 " pdb=" CG ASP A 272 " ideal model delta sigma weight residual 1.516 1.465 0.051 2.50e-02 1.60e+03 4.16e+00 bond pdb=" C ASP R 111 " pdb=" O ASP R 111 " ideal model delta sigma weight residual 1.236 1.210 0.026 1.29e-02 6.01e+03 4.04e+00 bond pdb=" N THR G 6 " pdb=" CA THR G 6 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.01e+00 ... (remaining 8984 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.02: 12036 2.02 - 4.05: 126 4.05 - 6.07: 5 6.07 - 8.10: 1 8.10 - 10.12: 1 Bond angle restraints: 12169 Sorted by residual: angle pdb=" C THR A 325 " pdb=" N PRO A 326 " pdb=" CA PRO A 326 " ideal model delta sigma weight residual 120.14 114.67 5.47 1.06e+00 8.90e-01 2.66e+01 angle pdb=" C SER R 325 " pdb=" N PHE R 326 " pdb=" CA PHE R 326 " ideal model delta sigma weight residual 122.65 116.64 6.01 1.60e+00 3.91e-01 1.41e+01 angle pdb=" CB LYS G 32 " pdb=" CG LYS G 32 " pdb=" CD LYS G 32 " ideal model delta sigma weight residual 111.30 118.75 -7.45 2.30e+00 1.89e-01 1.05e+01 angle pdb=" N VAL A 241 " pdb=" CA VAL A 241 " pdb=" C VAL A 241 " ideal model delta sigma weight residual 110.05 106.84 3.21 1.09e+00 8.42e-01 8.69e+00 angle pdb=" CA PRO A 326 " pdb=" C PRO A 326 " pdb=" O PRO A 326 " ideal model delta sigma weight residual 121.86 118.38 3.48 1.22e+00 6.72e-01 8.13e+00 ... (remaining 12164 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.96: 4753 17.96 - 35.92: 459 35.92 - 53.88: 89 53.88 - 71.84: 22 71.84 - 89.81: 9 Dihedral angle restraints: 5332 sinusoidal: 2092 harmonic: 3240 Sorted by residual: dihedral pdb=" CA THR A 364 " pdb=" C THR A 364 " pdb=" N CYS A 365 " pdb=" CA CYS A 365 " ideal model delta harmonic sigma weight residual 180.00 159.86 20.14 0 5.00e+00 4.00e-02 1.62e+01 dihedral pdb=" CA PHE R 326 " pdb=" C PHE R 326 " pdb=" N LEU R 327 " pdb=" CA LEU R 327 " ideal model delta harmonic sigma weight residual 180.00 161.11 18.89 0 5.00e+00 4.00e-02 1.43e+01 dihedral pdb=" CA ASP R 111 " pdb=" CB ASP R 111 " pdb=" CG ASP R 111 " pdb=" OD1 ASP R 111 " ideal model delta sinusoidal sigma weight residual -30.00 -90.52 60.52 1 2.00e+01 2.50e-03 1.22e+01 ... (remaining 5329 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 1103 0.044 - 0.088: 182 0.088 - 0.132: 88 0.132 - 0.176: 4 0.176 - 0.220: 1 Chirality restraints: 1378 Sorted by residual: chirality pdb=" CA ASP E 73 " pdb=" N ASP E 73 " pdb=" C ASP E 73 " pdb=" CB ASP E 73 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.21e+00 chirality pdb=" CA ASN R 100 " pdb=" N ASN R 100 " pdb=" C ASN R 100 " pdb=" CB ASN R 100 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.40e-01 chirality pdb=" CA ASP R 111 " pdb=" N ASP R 111 " pdb=" C ASP R 111 " pdb=" CB ASP R 111 " both_signs ideal model delta sigma weight residual False 2.51 2.65 -0.14 2.00e-01 2.50e+01 5.10e-01 ... (remaining 1375 not shown) Planarity restraints: 1546 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG E 180 " 0.037 5.00e-02 4.00e+02 5.46e-02 4.77e+00 pdb=" N PRO E 181 " -0.094 5.00e-02 4.00e+02 pdb=" CA PRO E 181 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO E 181 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CD ARG G 13 " 0.171 9.50e-02 1.11e+02 7.67e-02 3.88e+00 pdb=" NE ARG G 13 " -0.013 2.00e-02 2.50e+03 pdb=" CZ ARG G 13 " 0.007 2.00e-02 2.50e+03 pdb=" NH1 ARG G 13 " -0.005 2.00e-02 2.50e+03 pdb=" NH2 ARG G 13 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER R 325 " 0.007 2.00e-02 2.50e+03 1.28e-02 1.65e+00 pdb=" C SER R 325 " -0.022 2.00e-02 2.50e+03 pdb=" O SER R 325 " 0.008 2.00e-02 2.50e+03 pdb=" N PHE R 326 " 0.008 2.00e-02 2.50e+03 ... (remaining 1543 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 1237 2.75 - 3.29: 8899 3.29 - 3.83: 14753 3.83 - 4.36: 18021 4.36 - 4.90: 31192 Nonbonded interactions: 74102 Sorted by model distance: nonbonded pdb=" O THR B 86 " pdb=" OG1 THR B 87 " model vdw 2.215 3.040 nonbonded pdb=" O ASP B 195 " pdb=" OG1 THR B 196 " model vdw 2.237 3.040 nonbonded pdb=" O ILE B 58 " pdb=" OG SER B 316 " model vdw 2.267 3.040 nonbonded pdb=" OD1 ASP A 249 " pdb=" OG SER A 251 " model vdw 2.287 3.040 nonbonded pdb=" OD1 ASP B 163 " pdb=" OG1 THR B 165 " model vdw 2.293 3.040 ... (remaining 74097 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: 0.440 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: 0.290 Check model and map are aligned: 0.060 Set scattering table: 0.060 Process input model: 22.230 Find NCS groups from input model: 0.110 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: 0.000 Load rotamer database and sin/cos tables:2.960 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.190 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7924 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 : 0.003 0.051 8989 Z= 0.193 Angle : 0.557 10.123 12169 Z= 0.325 Chirality : 0.041 0.220 1378 Planarity : 0.004 0.077 1546 Dihedral : 15.157 89.805 3234 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 4.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 0.21 % Allowed : 13.66 % Favored : 86.13 % 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 (0.26), residues: 1092 helix: 1.45 (0.25), residues: 408 sheet: -0.34 (0.31), residues: 258 loop : 0.28 (0.32), residues: 426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 234 HIS 0.004 0.001 HIS R 197 PHE 0.016 0.001 PHE E 68 TYR 0.019 0.001 TYR A 311 ARG 0.009 0.000 ARG G 13 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 211 time to evaluate : 1.015 Fit side-chains revert: symmetry clash REVERT: A 391 TYR cc_start: 0.8558 (OUTLIER) cc_final: 0.8033 (m-80) REVERT: B 101 MET cc_start: 0.8881 (mtp) cc_final: 0.8641 (mtp) REVERT: E 34 MET cc_start: 0.8982 (mmt) cc_final: 0.8772 (mmt) REVERT: E 142 GLN cc_start: 0.6582 (mt0) cc_final: 0.6316 (mt0) REVERT: E 229 CYS cc_start: 0.8419 (p) cc_final: 0.8110 (p) REVERT: R 135 LEU cc_start: 0.8393 (mt) cc_final: 0.8019 (mp) outliers start: 2 outliers final: 1 residues processed: 212 average time/residue: 0.2575 time to fit residues: 71.6350 Evaluate side-chains 176 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 174 time to evaluate : 0.922 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain R residue 304 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 91 optimal weight: 0.9980 chunk 81 optimal weight: 5.9990 chunk 45 optimal weight: 6.9990 chunk 27 optimal weight: 5.9990 chunk 55 optimal weight: 7.9990 chunk 43 optimal weight: 7.9990 chunk 84 optimal weight: 4.9990 chunk 32 optimal weight: 0.9980 chunk 51 optimal weight: 3.9990 chunk 63 optimal weight: 4.9990 chunk 98 optimal weight: 0.8980 overall best weight: 2.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 88 ASN E 77 ASN E 194 ASN E 232 HIS R 282 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3877 r_free = 0.3877 target = 0.161917 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.124418 restraints weight = 10779.900| |-----------------------------------------------------------------------------| r_work (start): 0.3438 rms_B_bonded: 2.44 r_work: 0.3194 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3042 rms_B_bonded: 4.50 restraints_weight: 0.2500 r_work (final): 0.3042 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7965 moved from start: 0.1262 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 8989 Z= 0.306 Angle : 0.608 7.230 12169 Z= 0.329 Chirality : 0.045 0.200 1378 Planarity : 0.004 0.032 1546 Dihedral : 5.539 58.954 1217 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 4.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 2.71 % Allowed : 15.54 % Favored : 81.75 % 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: 0.63 (0.25), residues: 1092 helix: 1.56 (0.25), residues: 400 sheet: -0.56 (0.29), residues: 257 loop : 0.11 (0.31), residues: 435 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP B 82 HIS 0.005 0.001 HIS B 91 PHE 0.017 0.002 PHE E 68 TYR 0.014 0.002 TYR R 324 ARG 0.006 0.001 ARG G 13 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 217 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 191 time to evaluate : 0.978 Fit side-chains revert: symmetry clash REVERT: A 29 GLN cc_start: 0.8811 (tp-100) cc_final: 0.8392 (tp-100) REVERT: A 390 GLU cc_start: 0.8685 (tt0) cc_final: 0.8446 (tt0) REVERT: A 391 TYR cc_start: 0.8763 (OUTLIER) cc_final: 0.8087 (m-80) REVERT: B 215 GLU cc_start: 0.8677 (tp30) cc_final: 0.8454 (tp30) REVERT: B 254 ASP cc_start: 0.8409 (t70) cc_final: 0.8075 (t0) REVERT: E 68 PHE cc_start: 0.6239 (m-80) cc_final: 0.5307 (m-10) REVERT: E 80 PHE cc_start: 0.7868 (m-80) cc_final: 0.7237 (m-80) REVERT: E 83 MET cc_start: 0.8149 (mmt) cc_final: 0.7330 (mmt) REVERT: E 90 ASP cc_start: 0.7755 (m-30) cc_final: 0.7332 (m-30) REVERT: E 142 GLN cc_start: 0.6495 (mt0) cc_final: 0.6280 (mt0) REVERT: G 21 MET cc_start: 0.7627 (mtp) cc_final: 0.6836 (tpp) REVERT: G 48 ASP cc_start: 0.8481 (t0) cc_final: 0.7915 (t0) REVERT: R 135 LEU cc_start: 0.8503 (mt) cc_final: 0.8112 (mp) REVERT: R 154 ASP cc_start: 0.8767 (t0) cc_final: 0.7844 (t0) outliers start: 26 outliers final: 16 residues processed: 204 average time/residue: 0.2206 time to fit residues: 61.6659 Evaluate side-chains 183 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 166 time to evaluate : 0.995 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 320 THR Chi-restraints excluded: chain A residue 325 THR Chi-restraints excluded: chain A residue 369 THR Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain E residue 85 SER Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain R residue 141 MET Chi-restraints excluded: chain R residue 145 VAL Chi-restraints excluded: chain R residue 191 VAL Chi-restraints excluded: chain R residue 225 VAL Chi-restraints excluded: chain R residue 323 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 20 optimal weight: 0.9980 chunk 23 optimal weight: 5.9990 chunk 18 optimal weight: 10.0000 chunk 75 optimal weight: 3.9990 chunk 82 optimal weight: 10.0000 chunk 32 optimal weight: 3.9990 chunk 16 optimal weight: 20.0000 chunk 95 optimal weight: 8.9990 chunk 73 optimal weight: 3.9990 chunk 2 optimal weight: 4.9990 chunk 91 optimal weight: 5.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 218 ASN E 77 ASN R 310 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3846 r_free = 0.3846 target = 0.159072 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3420 r_free = 0.3420 target = 0.121830 restraints weight = 11018.794| |-----------------------------------------------------------------------------| r_work (start): 0.3329 rms_B_bonded: 2.66 r_work: 0.3059 rms_B_bonded: 2.99 restraints_weight: 0.5000 r_work: 0.2905 rms_B_bonded: 4.68 restraints_weight: 0.2500 r_work (final): 0.2905 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7937 moved from start: 0.1868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.047 8989 Z= 0.414 Angle : 0.643 7.252 12169 Z= 0.345 Chirality : 0.046 0.238 1378 Planarity : 0.004 0.032 1546 Dihedral : 5.383 59.897 1215 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 5.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer: Outliers : 4.07 % Allowed : 15.54 % Favored : 80.40 % 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: 0.31 (0.25), residues: 1092 helix: 1.46 (0.25), residues: 402 sheet: -0.86 (0.30), residues: 252 loop : -0.18 (0.30), residues: 438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A 234 HIS 0.004 0.001 HIS R 172 PHE 0.020 0.002 PHE R 326 TYR 0.016 0.002 TYR A 360 ARG 0.008 0.001 ARG A 356 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 208 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 169 time to evaluate : 0.949 Fit side-chains revert: symmetry clash REVERT: A 16 ASP cc_start: 0.7611 (t0) cc_final: 0.7311 (t0) REVERT: A 29 GLN cc_start: 0.8749 (tp-100) cc_final: 0.8314 (tp-100) REVERT: A 220 HIS cc_start: 0.8634 (m170) cc_final: 0.8336 (m-70) REVERT: A 391 TYR cc_start: 0.8719 (OUTLIER) cc_final: 0.8016 (m-80) REVERT: B 254 ASP cc_start: 0.8372 (t70) cc_final: 0.7976 (t0) REVERT: E 68 PHE cc_start: 0.6325 (m-80) cc_final: 0.5498 (m-10) REVERT: E 80 PHE cc_start: 0.7869 (m-80) cc_final: 0.7341 (m-80) REVERT: E 83 MET cc_start: 0.8425 (mmt) cc_final: 0.7638 (mmt) REVERT: E 90 ASP cc_start: 0.7717 (m-30) cc_final: 0.7380 (m-30) REVERT: G 48 ASP cc_start: 0.8677 (t0) cc_final: 0.8106 (t0) REVERT: R 151 MET cc_start: 0.8386 (mtp) cc_final: 0.8073 (ttm) REVERT: R 154 ASP cc_start: 0.8917 (t0) cc_final: 0.7856 (t0) outliers start: 39 outliers final: 30 residues processed: 195 average time/residue: 0.1974 time to fit residues: 53.5104 Evaluate side-chains 194 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 163 time to evaluate : 0.939 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 207 ILE Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 320 THR Chi-restraints excluded: chain A residue 325 THR Chi-restraints excluded: chain A residue 369 THR Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 100 VAL Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 179 THR Chi-restraints excluded: chain B residue 220 GLN Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain E residue 85 SER Chi-restraints excluded: chain E residue 159 CYS Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain R residue 92 THR Chi-restraints excluded: chain R residue 137 LEU Chi-restraints excluded: chain R residue 145 VAL Chi-restraints excluded: chain R residue 191 VAL Chi-restraints excluded: chain R residue 197 HIS Chi-restraints excluded: chain R residue 225 VAL Chi-restraints excluded: chain R residue 240 VAL Chi-restraints excluded: chain R residue 282 HIS Chi-restraints excluded: chain R residue 323 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 1 optimal weight: 0.9980 chunk 91 optimal weight: 0.8980 chunk 61 optimal weight: 10.0000 chunk 107 optimal weight: 6.9990 chunk 53 optimal weight: 2.9990 chunk 39 optimal weight: 0.6980 chunk 92 optimal weight: 0.7980 chunk 11 optimal weight: 2.9990 chunk 62 optimal weight: 4.9990 chunk 19 optimal weight: 5.9990 chunk 0 optimal weight: 0.8980 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 239 ASN E 39 GLN E 77 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3900 r_free = 0.3900 target = 0.164158 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3495 r_free = 0.3495 target = 0.127573 restraints weight = 10804.002| |-----------------------------------------------------------------------------| r_work (start): 0.3478 rms_B_bonded: 2.44 r_work: 0.3236 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3088 rms_B_bonded: 4.48 restraints_weight: 0.2500 r_work (final): 0.3088 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7939 moved from start: 0.2185 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 8989 Z= 0.161 Angle : 0.524 6.606 12169 Z= 0.281 Chirality : 0.042 0.201 1378 Planarity : 0.003 0.031 1546 Dihedral : 4.882 59.818 1215 Min Nonbonded Distance : 2.494 Molprobity Statistics. All-atom Clashscore : 5.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.29 % Favored : 97.71 % Rotamer: Outliers : 2.40 % Allowed : 17.83 % Favored : 79.77 % 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 (0.25), residues: 1092 helix: 1.75 (0.25), residues: 401 sheet: -0.71 (0.30), residues: 246 loop : -0.09 (0.30), residues: 445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP B 82 HIS 0.003 0.001 HIS B 54 PHE 0.012 0.001 PHE E 212 TYR 0.011 0.001 TYR R 338 ARG 0.004 0.000 ARG A 374 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 191 time to evaluate : 0.954 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 ASP cc_start: 0.7468 (t0) cc_final: 0.7163 (t0) REVERT: A 29 GLN cc_start: 0.8752 (tp-100) cc_final: 0.8356 (tp-100) REVERT: A 391 TYR cc_start: 0.8664 (OUTLIER) cc_final: 0.7952 (m-80) REVERT: B 254 ASP cc_start: 0.8309 (t70) cc_final: 0.7939 (t0) REVERT: E 34 MET cc_start: 0.9083 (mmt) cc_final: 0.8583 (mmm) REVERT: E 72 ARG cc_start: 0.7769 (ttt90) cc_final: 0.7525 (ttt180) REVERT: E 80 PHE cc_start: 0.7902 (m-80) cc_final: 0.7621 (m-80) REVERT: E 82 GLN cc_start: 0.8161 (tp40) cc_final: 0.7950 (tp40) REVERT: E 83 MET cc_start: 0.8152 (mmt) cc_final: 0.7482 (mmt) REVERT: R 57 ILE cc_start: 0.7695 (OUTLIER) cc_final: 0.7359 (pt) REVERT: R 82 VAL cc_start: 0.8150 (m) cc_final: 0.7872 (p) REVERT: R 141 MET cc_start: 0.7825 (ttm) cc_final: 0.7567 (ttp) REVERT: R 154 ASP cc_start: 0.8813 (t70) cc_final: 0.7496 (t0) outliers start: 23 outliers final: 11 residues processed: 205 average time/residue: 0.2360 time to fit residues: 64.5120 Evaluate side-chains 185 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 172 time to evaluate : 0.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 325 THR Chi-restraints excluded: chain A residue 358 ILE Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain E residue 85 SER Chi-restraints excluded: chain E residue 141 THR Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain R residue 282 HIS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 90 optimal weight: 2.9990 chunk 69 optimal weight: 8.9990 chunk 102 optimal weight: 0.8980 chunk 93 optimal weight: 6.9990 chunk 45 optimal weight: 5.9990 chunk 49 optimal weight: 3.9990 chunk 44 optimal weight: 2.9990 chunk 66 optimal weight: 3.9990 chunk 107 optimal weight: 8.9990 chunk 70 optimal weight: 0.3980 chunk 50 optimal weight: 2.9990 overall best weight: 2.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 39 GLN E 77 ASN E 142 GLN R 120 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3877 r_free = 0.3877 target = 0.161818 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3459 r_free = 0.3459 target = 0.124499 restraints weight = 10812.404| |-----------------------------------------------------------------------------| r_work (start): 0.3352 rms_B_bonded: 2.46 r_work: 0.3101 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.2949 rms_B_bonded: 4.48 restraints_weight: 0.2500 r_work (final): 0.2949 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7855 moved from start: 0.2353 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 8989 Z= 0.264 Angle : 0.555 6.812 12169 Z= 0.297 Chirality : 0.043 0.172 1378 Planarity : 0.004 0.035 1546 Dihedral : 4.952 59.788 1215 Min Nonbonded Distance : 2.454 Molprobity Statistics. All-atom Clashscore : 6.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 3.75 % Allowed : 18.14 % Favored : 78.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.54 (0.25), residues: 1092 helix: 1.78 (0.25), residues: 407 sheet: -0.65 (0.29), residues: 253 loop : -0.26 (0.30), residues: 432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 82 HIS 0.004 0.001 HIS A 220 PHE 0.014 0.002 PHE R 326 TYR 0.014 0.002 TYR R 65 ARG 0.010 0.001 ARG A 356 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 170 time to evaluate : 0.951 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 ASP cc_start: 0.7489 (t0) cc_final: 0.7219 (t0) REVERT: A 29 GLN cc_start: 0.8680 (tp-100) cc_final: 0.8262 (tp-100) REVERT: A 391 TYR cc_start: 0.8651 (OUTLIER) cc_final: 0.7838 (m-80) REVERT: B 234 PHE cc_start: 0.9153 (OUTLIER) cc_final: 0.7369 (m-80) REVERT: B 254 ASP cc_start: 0.8285 (t70) cc_final: 0.7834 (t0) REVERT: E 68 PHE cc_start: 0.6308 (m-80) cc_final: 0.5012 (m-10) REVERT: E 80 PHE cc_start: 0.7826 (m-80) cc_final: 0.7502 (m-80) REVERT: E 82 GLN cc_start: 0.7994 (tp40) cc_final: 0.7775 (tp40) REVERT: E 83 MET cc_start: 0.8242 (mmt) cc_final: 0.7169 (mmt) REVERT: G 32 LYS cc_start: 0.7753 (tptm) cc_final: 0.7476 (tppt) REVERT: R 57 ILE cc_start: 0.7602 (OUTLIER) cc_final: 0.7289 (pt) REVERT: R 82 VAL cc_start: 0.8181 (m) cc_final: 0.7928 (p) REVERT: R 154 ASP cc_start: 0.8864 (t70) cc_final: 0.7487 (t0) REVERT: R 342 LYS cc_start: 0.5055 (mmtm) cc_final: 0.4232 (mmtt) outliers start: 36 outliers final: 26 residues processed: 195 average time/residue: 0.2254 time to fit residues: 59.1075 Evaluate side-chains 193 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 164 time to evaluate : 0.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 250 SER Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 320 THR Chi-restraints excluded: chain A residue 325 THR Chi-restraints excluded: chain A residue 358 ILE Chi-restraints excluded: chain A residue 369 THR Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain B residue 17 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 220 GLN Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 85 SER Chi-restraints excluded: chain E residue 149 VAL Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain R residue 135 LEU Chi-restraints excluded: chain R residue 145 VAL Chi-restraints excluded: chain R residue 152 SER Chi-restraints excluded: chain R residue 225 VAL Chi-restraints excluded: chain R residue 282 HIS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 64 optimal weight: 2.9990 chunk 15 optimal weight: 0.3980 chunk 43 optimal weight: 2.9990 chunk 9 optimal weight: 6.9990 chunk 17 optimal weight: 1.9990 chunk 104 optimal weight: 20.0000 chunk 49 optimal weight: 2.9990 chunk 83 optimal weight: 1.9990 chunk 93 optimal weight: 5.9990 chunk 10 optimal weight: 0.3980 chunk 40 optimal weight: 2.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 77 ASN R 120 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3889 r_free = 0.3889 target = 0.162944 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.118363 restraints weight = 10722.467| |-----------------------------------------------------------------------------| r_work (start): 0.3259 rms_B_bonded: 2.33 r_work: 0.3119 rms_B_bonded: 2.82 restraints_weight: 0.5000 r_work: 0.2964 rms_B_bonded: 4.46 restraints_weight: 0.2500 r_work (final): 0.2964 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7813 moved from start: 0.2500 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 8989 Z= 0.214 Angle : 0.524 6.091 12169 Z= 0.281 Chirality : 0.042 0.167 1378 Planarity : 0.003 0.051 1546 Dihedral : 4.816 59.568 1215 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 6.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.29 % Favored : 97.71 % Rotamer: Outliers : 3.96 % Allowed : 18.77 % Favored : 77.27 % 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: 0.63 (0.25), residues: 1092 helix: 1.85 (0.25), residues: 407 sheet: -0.67 (0.29), residues: 258 loop : -0.16 (0.30), residues: 427 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP B 82 HIS 0.004 0.001 HIS G 44 PHE 0.012 0.001 PHE R 326 TYR 0.010 0.001 TYR E 190 ARG 0.008 0.000 ARG A 356 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 173 time to evaluate : 1.576 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 ASP cc_start: 0.7476 (t0) cc_final: 0.7194 (t0) REVERT: A 29 GLN cc_start: 0.8634 (tp-100) cc_final: 0.8223 (tp-100) REVERT: A 391 TYR cc_start: 0.8612 (OUTLIER) cc_final: 0.7796 (m-80) REVERT: B 215 GLU cc_start: 0.8617 (tp30) cc_final: 0.8126 (tp30) REVERT: B 234 PHE cc_start: 0.9136 (OUTLIER) cc_final: 0.7426 (m-80) REVERT: B 254 ASP cc_start: 0.8259 (t70) cc_final: 0.7824 (t0) REVERT: E 68 PHE cc_start: 0.6166 (m-10) cc_final: 0.4949 (m-10) REVERT: E 80 PHE cc_start: 0.7826 (m-80) cc_final: 0.7459 (m-80) REVERT: E 82 GLN cc_start: 0.7947 (tp40) cc_final: 0.7701 (tp40) REVERT: E 83 MET cc_start: 0.8158 (mmt) cc_final: 0.7079 (mmt) REVERT: E 90 ASP cc_start: 0.7648 (m-30) cc_final: 0.7217 (m-30) REVERT: E 166 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8874 (tt) REVERT: G 32 LYS cc_start: 0.7460 (tptm) cc_final: 0.7119 (tppt) REVERT: R 57 ILE cc_start: 0.7645 (OUTLIER) cc_final: 0.7394 (pt) REVERT: R 154 ASP cc_start: 0.8775 (t70) cc_final: 0.7369 (t0) REVERT: R 326 PHE cc_start: 0.7214 (p90) cc_final: 0.6993 (p90) outliers start: 38 outliers final: 25 residues processed: 197 average time/residue: 0.2362 time to fit residues: 63.7224 Evaluate side-chains 194 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 165 time to evaluate : 0.967 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 250 SER Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 325 THR Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain B residue 17 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 128 THR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain E residue 85 SER Chi-restraints excluded: chain E residue 141 THR Chi-restraints excluded: chain E residue 159 CYS Chi-restraints excluded: chain E residue 166 LEU Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain G residue 9 ILE Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain R residue 92 THR Chi-restraints excluded: chain R residue 135 LEU Chi-restraints excluded: chain R residue 152 SER Chi-restraints excluded: chain R residue 190 LEU Chi-restraints excluded: chain R residue 225 VAL Chi-restraints excluded: chain R residue 282 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 93 optimal weight: 0.9990 chunk 81 optimal weight: 0.4980 chunk 98 optimal weight: 0.0170 chunk 74 optimal weight: 1.9990 chunk 41 optimal weight: 0.5980 chunk 31 optimal weight: 1.9990 chunk 36 optimal weight: 0.7980 chunk 32 optimal weight: 0.7980 chunk 11 optimal weight: 1.9990 chunk 12 optimal weight: 0.8980 chunk 27 optimal weight: 3.9990 overall best weight: 0.5418 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 39 GLN E 77 ASN E 179 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3924 r_free = 0.3924 target = 0.166216 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3522 r_free = 0.3522 target = 0.129322 restraints weight = 10793.706| |-----------------------------------------------------------------------------| r_work (start): 0.3502 rms_B_bonded: 2.46 r_work: 0.3267 rms_B_bonded: 2.89 restraints_weight: 0.5000 r_work: 0.3114 rms_B_bonded: 4.59 restraints_weight: 0.2500 r_work (final): 0.3114 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7921 moved from start: 0.2749 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 8989 Z= 0.141 Angle : 0.499 7.987 12169 Z= 0.266 Chirality : 0.041 0.153 1378 Planarity : 0.003 0.038 1546 Dihedral : 4.531 59.278 1215 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 5.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 3.02 % Allowed : 19.71 % Favored : 77.27 % 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: 0.83 (0.25), residues: 1092 helix: 2.10 (0.25), residues: 401 sheet: -0.54 (0.28), residues: 272 loop : -0.10 (0.31), residues: 419 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP B 82 HIS 0.003 0.001 HIS A 220 PHE 0.011 0.001 PHE R 326 TYR 0.015 0.001 TYR R 65 ARG 0.011 0.000 ARG A 356 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 218 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 189 time to evaluate : 0.944 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 ASP cc_start: 0.7443 (t0) cc_final: 0.7175 (t0) REVERT: A 29 GLN cc_start: 0.8738 (tp-100) cc_final: 0.8354 (tp-100) REVERT: A 391 TYR cc_start: 0.8694 (OUTLIER) cc_final: 0.7975 (m-80) REVERT: B 59 TYR cc_start: 0.8934 (OUTLIER) cc_final: 0.8462 (m-80) REVERT: B 215 GLU cc_start: 0.8535 (tp30) cc_final: 0.8113 (tp30) REVERT: B 234 PHE cc_start: 0.9081 (OUTLIER) cc_final: 0.7495 (m-80) REVERT: B 254 ASP cc_start: 0.8254 (t70) cc_final: 0.7899 (t0) REVERT: E 68 PHE cc_start: 0.6095 (m-10) cc_final: 0.4829 (m-10) REVERT: E 80 PHE cc_start: 0.7939 (m-80) cc_final: 0.7614 (m-80) REVERT: E 82 GLN cc_start: 0.8085 (tp40) cc_final: 0.7882 (tp40) REVERT: E 83 MET cc_start: 0.8046 (mmt) cc_final: 0.7262 (mmt) REVERT: E 90 ASP cc_start: 0.7473 (m-30) cc_final: 0.7248 (m-30) REVERT: E 166 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8909 (tt) REVERT: G 32 LYS cc_start: 0.7430 (tptm) cc_final: 0.7073 (tppt) REVERT: R 57 ILE cc_start: 0.7689 (OUTLIER) cc_final: 0.7429 (pt) REVERT: R 154 ASP cc_start: 0.8798 (t70) cc_final: 0.7343 (t0) REVERT: R 342 LYS cc_start: 0.5218 (mmtm) cc_final: 0.4372 (mmtt) outliers start: 29 outliers final: 13 residues processed: 207 average time/residue: 0.2356 time to fit residues: 65.0166 Evaluate side-chains 193 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 175 time to evaluate : 1.022 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 325 THR Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 165 THR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain E residue 141 THR Chi-restraints excluded: chain E residue 166 LEU Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain R residue 135 LEU Chi-restraints excluded: chain R residue 152 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 55 optimal weight: 9.9990 chunk 12 optimal weight: 7.9990 chunk 56 optimal weight: 0.0070 chunk 79 optimal weight: 10.0000 chunk 20 optimal weight: 0.8980 chunk 72 optimal weight: 3.9990 chunk 78 optimal weight: 5.9990 chunk 98 optimal weight: 0.9980 chunk 97 optimal weight: 8.9990 chunk 47 optimal weight: 0.8980 chunk 35 optimal weight: 0.0870 overall best weight: 0.5776 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 77 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3926 r_free = 0.3926 target = 0.166629 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.122465 restraints weight = 10854.486| |-----------------------------------------------------------------------------| r_work (start): 0.3321 rms_B_bonded: 2.34 r_work: 0.3184 rms_B_bonded: 2.82 restraints_weight: 0.5000 r_work: 0.3028 rms_B_bonded: 4.47 restraints_weight: 0.2500 r_work (final): 0.3028 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7746 moved from start: 0.2909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 8989 Z= 0.146 Angle : 0.524 7.934 12169 Z= 0.272 Chirality : 0.041 0.153 1378 Planarity : 0.003 0.036 1546 Dihedral : 4.474 58.738 1215 Min Nonbonded Distance : 2.466 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.83 % Favored : 98.17 % Rotamer: Outliers : 2.92 % Allowed : 20.33 % Favored : 76.75 % 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: 0.90 (0.25), residues: 1092 helix: 2.15 (0.25), residues: 399 sheet: -0.44 (0.28), residues: 268 loop : -0.09 (0.31), residues: 425 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP B 82 HIS 0.004 0.001 HIS A 220 PHE 0.014 0.001 PHE E 80 TYR 0.012 0.001 TYR R 65 ARG 0.009 0.000 ARG A 356 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 209 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 181 time to evaluate : 1.006 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 ASP cc_start: 0.7424 (t0) cc_final: 0.7162 (t0) REVERT: A 368 ASP cc_start: 0.7386 (t0) cc_final: 0.6773 (p0) REVERT: A 391 TYR cc_start: 0.8585 (OUTLIER) cc_final: 0.8118 (m-80) REVERT: B 59 TYR cc_start: 0.8964 (OUTLIER) cc_final: 0.8438 (m-80) REVERT: B 215 GLU cc_start: 0.8534 (tp30) cc_final: 0.8106 (tp30) REVERT: B 234 PHE cc_start: 0.9051 (OUTLIER) cc_final: 0.7187 (m-80) REVERT: B 254 ASP cc_start: 0.8203 (t70) cc_final: 0.7761 (t0) REVERT: E 68 PHE cc_start: 0.6019 (m-10) cc_final: 0.4799 (m-10) REVERT: E 82 GLN cc_start: 0.7911 (tp40) cc_final: 0.7661 (tp40) REVERT: E 83 MET cc_start: 0.8057 (mmt) cc_final: 0.7169 (mmt) REVERT: E 90 ASP cc_start: 0.7193 (m-30) cc_final: 0.6936 (m-30) REVERT: E 95 TYR cc_start: 0.8581 (m-80) cc_final: 0.8322 (m-80) REVERT: E 166 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8869 (tt) REVERT: G 32 LYS cc_start: 0.7402 (tptm) cc_final: 0.7018 (tppt) REVERT: R 57 ILE cc_start: 0.7688 (OUTLIER) cc_final: 0.7476 (pt) REVERT: R 154 ASP cc_start: 0.8716 (t70) cc_final: 0.8516 (t70) REVERT: R 305 THR cc_start: 0.8375 (OUTLIER) cc_final: 0.8080 (t) REVERT: R 342 LYS cc_start: 0.5132 (mmtm) cc_final: 0.4338 (mmtt) outliers start: 28 outliers final: 15 residues processed: 198 average time/residue: 0.2441 time to fit residues: 65.1033 Evaluate side-chains 196 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 175 time to evaluate : 1.046 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 325 THR Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 85 SER Chi-restraints excluded: chain E residue 141 THR Chi-restraints excluded: chain E residue 166 LEU Chi-restraints excluded: chain E residue 192 MET Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain R residue 135 LEU Chi-restraints excluded: chain R residue 152 SER Chi-restraints excluded: chain R residue 190 LEU Chi-restraints excluded: chain R residue 305 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 79 optimal weight: 0.7980 chunk 89 optimal weight: 0.0030 chunk 94 optimal weight: 0.9990 chunk 73 optimal weight: 0.9990 chunk 58 optimal weight: 8.9990 chunk 42 optimal weight: 5.9990 chunk 36 optimal weight: 4.9990 chunk 17 optimal weight: 3.9990 chunk 85 optimal weight: 3.9990 chunk 86 optimal weight: 0.9980 chunk 0 optimal weight: 8.9990 overall best weight: 0.7594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 77 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3926 r_free = 0.3926 target = 0.166573 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3527 r_free = 0.3527 target = 0.129737 restraints weight = 10809.946| |-----------------------------------------------------------------------------| r_work (start): 0.3444 rms_B_bonded: 2.45 r_work: 0.3200 rms_B_bonded: 2.89 restraints_weight: 0.5000 r_work: 0.3048 rms_B_bonded: 4.55 restraints_weight: 0.2500 r_work (final): 0.3048 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7845 moved from start: 0.3010 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 8989 Z= 0.154 Angle : 0.521 7.806 12169 Z= 0.272 Chirality : 0.041 0.154 1378 Planarity : 0.003 0.033 1546 Dihedral : 4.448 58.460 1215 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.01 % Favored : 97.99 % Rotamer: Outliers : 2.61 % Allowed : 20.65 % Favored : 76.75 % 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: 0.99 (0.25), residues: 1092 helix: 2.31 (0.25), residues: 393 sheet: -0.43 (0.29), residues: 271 loop : -0.06 (0.31), residues: 428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 82 HIS 0.004 0.001 HIS G 44 PHE 0.020 0.001 PHE E 80 TYR 0.017 0.001 TYR R 65 ARG 0.011 0.000 ARG A 356 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 205 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 180 time to evaluate : 0.990 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 ASP cc_start: 0.7441 (t0) cc_final: 0.7180 (t0) REVERT: A 368 ASP cc_start: 0.7397 (t0) cc_final: 0.6808 (p0) REVERT: A 391 TYR cc_start: 0.8646 (OUTLIER) cc_final: 0.8225 (m-80) REVERT: B 59 TYR cc_start: 0.8962 (OUTLIER) cc_final: 0.8463 (m-80) REVERT: B 215 GLU cc_start: 0.8405 (tp30) cc_final: 0.8073 (tp30) REVERT: B 234 PHE cc_start: 0.9075 (OUTLIER) cc_final: 0.7267 (m-80) REVERT: B 254 ASP cc_start: 0.8248 (t70) cc_final: 0.7849 (t0) REVERT: E 68 PHE cc_start: 0.6066 (m-10) cc_final: 0.4898 (m-10) REVERT: E 82 GLN cc_start: 0.7968 (tp40) cc_final: 0.7741 (tp40) REVERT: E 83 MET cc_start: 0.8000 (mmt) cc_final: 0.7128 (mmt) REVERT: E 95 TYR cc_start: 0.8663 (m-80) cc_final: 0.8428 (m-80) REVERT: E 166 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8873 (tt) REVERT: G 32 LYS cc_start: 0.7497 (tptm) cc_final: 0.7273 (tppt) REVERT: R 154 ASP cc_start: 0.8808 (t70) cc_final: 0.8575 (t70) REVERT: R 170 THR cc_start: 0.8107 (OUTLIER) cc_final: 0.7830 (p) REVERT: R 342 LYS cc_start: 0.5238 (mmtm) cc_final: 0.4420 (mmtt) outliers start: 25 outliers final: 16 residues processed: 194 average time/residue: 0.2218 time to fit residues: 57.8751 Evaluate side-chains 196 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 175 time to evaluate : 0.930 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 325 THR Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 85 SER Chi-restraints excluded: chain E residue 141 THR Chi-restraints excluded: chain E residue 166 LEU Chi-restraints excluded: chain E residue 192 MET Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain R residue 92 THR Chi-restraints excluded: chain R residue 135 LEU Chi-restraints excluded: chain R residue 152 SER Chi-restraints excluded: chain R residue 170 THR Chi-restraints excluded: chain R residue 190 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 73 optimal weight: 2.9990 chunk 36 optimal weight: 2.9990 chunk 25 optimal weight: 20.0000 chunk 44 optimal weight: 0.0670 chunk 52 optimal weight: 8.9990 chunk 7 optimal weight: 0.0000 chunk 31 optimal weight: 0.5980 chunk 106 optimal weight: 0.8980 chunk 26 optimal weight: 5.9990 chunk 41 optimal weight: 0.5980 chunk 92 optimal weight: 0.7980 overall best weight: 0.4122 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 77 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3938 r_free = 0.3938 target = 0.167720 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3543 r_free = 0.3543 target = 0.131139 restraints weight = 10788.671| |-----------------------------------------------------------------------------| r_work (start): 0.3439 rms_B_bonded: 2.43 r_work: 0.3194 rms_B_bonded: 2.89 restraints_weight: 0.5000 r_work: 0.3042 rms_B_bonded: 4.55 restraints_weight: 0.2500 r_work (final): 0.3042 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7756 moved from start: 0.3136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 8989 Z= 0.137 Angle : 0.520 7.984 12169 Z= 0.270 Chirality : 0.040 0.190 1378 Planarity : 0.003 0.034 1546 Dihedral : 4.379 58.358 1215 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 6.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 2.50 % Allowed : 21.38 % Favored : 76.12 % 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: 1.07 (0.25), residues: 1092 helix: 2.39 (0.25), residues: 393 sheet: -0.33 (0.28), residues: 268 loop : -0.08 (0.31), residues: 431 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 82 HIS 0.007 0.001 HIS G 44 PHE 0.012 0.001 PHE R 326 TYR 0.018 0.001 TYR R 65 ARG 0.010 0.000 ARG A 356 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 207 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 183 time to evaluate : 1.018 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 16 ASP cc_start: 0.7443 (t0) cc_final: 0.7177 (t0) REVERT: A 368 ASP cc_start: 0.7449 (t0) cc_final: 0.6761 (p0) REVERT: A 391 TYR cc_start: 0.8582 (OUTLIER) cc_final: 0.7828 (m-80) REVERT: B 59 TYR cc_start: 0.8952 (OUTLIER) cc_final: 0.8450 (m-80) REVERT: B 215 GLU cc_start: 0.8341 (tp30) cc_final: 0.8025 (tp30) REVERT: B 234 PHE cc_start: 0.9036 (OUTLIER) cc_final: 0.7149 (m-80) REVERT: B 254 ASP cc_start: 0.8173 (t70) cc_final: 0.7748 (t0) REVERT: E 68 PHE cc_start: 0.6054 (m-10) cc_final: 0.5033 (m-10) REVERT: E 83 MET cc_start: 0.7993 (mmt) cc_final: 0.7201 (mmm) REVERT: E 95 TYR cc_start: 0.8526 (m-80) cc_final: 0.8292 (m-80) REVERT: E 166 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8850 (tt) REVERT: G 32 LYS cc_start: 0.7485 (tptm) cc_final: 0.7221 (tppt) REVERT: R 154 ASP cc_start: 0.8693 (t70) cc_final: 0.7116 (t0) REVERT: R 170 THR cc_start: 0.8043 (OUTLIER) cc_final: 0.7773 (p) REVERT: R 266 LEU cc_start: 0.7714 (mm) cc_final: 0.7378 (mt) outliers start: 24 outliers final: 15 residues processed: 198 average time/residue: 0.2272 time to fit residues: 60.7906 Evaluate side-chains 195 residues out of total 965 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 175 time to evaluate : 1.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 248 VAL Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 325 THR Chi-restraints excluded: chain A residue 391 TYR Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 85 SER Chi-restraints excluded: chain E residue 141 THR Chi-restraints excluded: chain E residue 166 LEU Chi-restraints excluded: chain E residue 192 MET Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain R residue 135 LEU Chi-restraints excluded: chain R residue 152 SER Chi-restraints excluded: chain R residue 170 THR Chi-restraints excluded: chain R residue 190 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 72 optimal weight: 0.9980 chunk 40 optimal weight: 4.9990 chunk 91 optimal weight: 5.9990 chunk 45 optimal weight: 0.9980 chunk 15 optimal weight: 9.9990 chunk 66 optimal weight: 4.9990 chunk 20 optimal weight: 0.6980 chunk 14 optimal weight: 9.9990 chunk 80 optimal weight: 0.9990 chunk 24 optimal weight: 9.9990 chunk 9 optimal weight: 6.9990 overall best weight: 1.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 29 GLN A 294 GLN ** A 392 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 77 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3906 r_free = 0.3906 target = 0.164407 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3493 r_free = 0.3493 target = 0.127035 restraints weight = 10904.050| |-----------------------------------------------------------------------------| r_work (start): 0.3393 rms_B_bonded: 2.47 r_work: 0.3139 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.2984 rms_B_bonded: 4.61 restraints_weight: 0.2500 r_work (final): 0.2984 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7864 moved from start: 0.3098 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 8989 Z= 0.231 Angle : 0.557 7.534 12169 Z= 0.292 Chirality : 0.042 0.160 1378 Planarity : 0.003 0.029 1546 Dihedral : 4.554 58.926 1215 Min Nonbonded Distance : 2.355 Molprobity Statistics. All-atom Clashscore : 6.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 2.61 % Allowed : 21.38 % Favored : 76.02 % 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: 0.97 (0.25), residues: 1092 helix: 2.33 (0.25), residues: 393 sheet: -0.52 (0.29), residues: 262 loop : -0.07 (0.31), residues: 437 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 82 HIS 0.009 0.001 HIS G 44 PHE 0.018 0.001 PHE E 80 TYR 0.015 0.002 TYR R 65 ARG 0.010 0.000 ARG A 356 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5609.58 seconds wall clock time: 100 minutes 30.62 seconds (6030.62 seconds total)