Starting phenix.real_space_refine on Thu Feb 13 19:18:53 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9ije_60629/02_2025/9ije_60629.cif Found real_map, /net/cci-nas-00/data/ceres_data/9ije_60629/02_2025/9ije_60629.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.34 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9ije_60629/02_2025/9ije_60629.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9ije_60629/02_2025/9ije_60629.map" model { file = "/net/cci-nas-00/data/ceres_data/9ije_60629/02_2025/9ije_60629.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9ije_60629/02_2025/9ije_60629.cif" } resolution = 2.34 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= -0.001 sd= 0.113 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 61 5.16 5 C 5931 2.51 5 N 1617 2.21 5 O 1731 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 8 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 9340 Number of models: 1 Model: "" Number of chains: 7 Chain: "B" Number of atoms: 2539 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 2539 Classifications: {'peptide': 340} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 334} Unresolved non-hydrogen bonds: 77 Unresolved non-hydrogen angles: 93 Unresolved non-hydrogen dihedrals: 61 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 4, 'ARG:plan': 6, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 67 Chain: "N" Number of atoms: 950 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 950 Classifications: {'peptide': 128} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 5, 'TRANS': 122} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 15 Chain: "D" Number of atoms: 1754 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1754 Classifications: {'peptide': 231} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 17 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 4} Unresolved non-hydrogen planarities: 16 Chain: "R" Number of atoms: 1886 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 1886 Classifications: {'peptide': 252} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 14, 'TRANS': 237} Chain breaks: 2 Unresolved non-hydrogen bonds: 35 Unresolved non-hydrogen angles: 46 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ARG:plan': 2, 'TRP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 24 Chain: "A" Number of atoms: 1804 Number of conformers: 1 Conformer: "" Number of residues, atoms: 224, 1804 Classifications: {'peptide': 224} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 6, 'TRANS': 217} Chain breaks: 1 Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 62 Unresolved non-hydrogen dihedrals: 40 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 6, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 36 Chain: "C" Number of atoms: 393 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 393 Classifications: {'peptide': 52} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 47} 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: "R" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Unusual residues: {'ALE': 1} Classifications: {'undetermined': 1, 'water': 1} Link IDs: {None: 1} Time building chain proxies: 5.70, per 1000 atoms: 0.61 Number of scatterers: 9340 At special positions: 0 Unit cell: (89.8475, 123.405, 126.652, 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 61 16.00 O 1731 8.00 N 1617 7.00 C 5931 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 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 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 96 " distance=2.03 Simple disulfide: pdb=" SG CYS D 159 " - pdb=" SG CYS D 229 " 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: 2.56 Conformation dependent library (CDL) restraints added in 1.1 seconds 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2278 Finding SS restraints... Secondary structure from input PDB file: 32 helices and 16 sheets defined 36.1% alpha, 24.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.25 Creating SS restraints... Processing helix chain 'B' and resid 1 through 24 Processing helix chain 'B' and resid 29 through 34 Processing helix chain 'N' and resid 28 through 32 Processing helix chain 'N' and resid 62 through 65 Processing helix chain 'N' and resid 87 through 91 Processing helix chain 'D' and resid 28 through 32 Processing helix chain 'D' and resid 74 through 76 No H-bonds generated for 'chain 'D' and resid 74 through 76' Processing helix chain 'D' and resid 87 through 91 removed outlier: 4.110A pdb=" N THR D 91 " --> pdb=" O SER D 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 65 Processing helix chain 'R' and resid 71 through 90 removed outlier: 4.179A pdb=" N PHE R 75 " --> pdb=" O MET R 71 " (cutoff:3.500A) Processing helix chain 'R' and resid 90 through 101 Processing helix chain 'R' and resid 106 through 141 removed outlier: 3.508A pdb=" N GLU R 111 " --> pdb=" O ALA R 107 " (cutoff:3.500A) Processing helix chain 'R' and resid 144 through 149 Processing helix chain 'R' and resid 150 through 175 Proline residue: R 172 - end of helix Processing helix chain 'R' and resid 203 through 213 Processing helix chain 'R' and resid 213 through 243 Processing helix chain 'R' and resid 290 through 317 removed outlier: 3.754A pdb=" N PHE R 301 " --> pdb=" O ILE R 297 " (cutoff:3.500A) Proline residue: R 307 - end of helix Processing helix chain 'R' and resid 319 through 323 Processing helix chain 'R' and resid 324 through 337 Processing helix chain 'R' and resid 337 through 347 Proline residue: R 343 - end of helix Processing helix chain 'R' and resid 349 through 362 Processing helix chain 'A' and resid 13 through 39 removed outlier: 3.703A pdb=" N VAL A 36 " --> pdb=" O LYS A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 213 through 217 Processing helix chain 'A' and resid 233 through 239 removed outlier: 3.756A pdb=" N ASN A 239 " --> pdb=" O GLN A 236 " (cutoff:3.500A) Processing helix chain 'A' and resid 255 through 269 Processing helix chain 'A' and resid 283 through 294 Processing helix chain 'A' and resid 297 through 302 removed outlier: 4.285A pdb=" N TYR A 301 " --> pdb=" O LYS A 297 " (cutoff:3.500A) Processing helix chain 'A' and resid 303 through 308 removed outlier: 3.508A pdb=" N ALA A 306 " --> pdb=" O PRO A 303 " (cutoff:3.500A) Processing helix chain 'A' and resid 321 through 340 removed outlier: 3.653A pdb=" N PHE A 335 " --> pdb=" O ILE A 331 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ILE A 338 " --> pdb=" O GLU A 334 " (cutoff:3.500A) Processing helix chain 'A' and resid 360 through 381 Processing helix chain 'C' and resid 11 through 23 Processing helix chain 'C' and resid 29 through 44 Processing sheet with id=AA1, first strand: chain 'B' and resid 47 through 51 removed outlier: 3.581A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.801A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N HIS B 91 " --> pdb=" O ILE B 81 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.803A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 146 through 153 removed outlier: 3.600A pdb=" N CYS B 148 " --> pdb=" O SER B 160 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N GLN B 156 " --> pdb=" O LEU B 152 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE B 157 " --> pdb=" O TRP B 169 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N THR B 165 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.640A pdb=" N ALA B 208 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N THR B 221 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N LEU B 210 " --> pdb=" O ARG B 219 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 229 through 234 removed outlier: 3.676A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.755A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N CYS B 294 " --> pdb=" O VAL B 307 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N VAL B 307 " --> pdb=" O CYS B 294 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N VAL B 296 " --> pdb=" O ALA B 305 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'N' and resid 3 through 7 Processing sheet with id=AA9, first strand: chain 'N' and resid 11 through 12 removed outlier: 6.675A pdb=" N MET N 34 " --> pdb=" O ASP N 50 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ASP N 50 " --> pdb=" O MET N 34 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N TRP N 36 " --> pdb=" O VAL N 48 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 3 through 7 Processing sheet with id=AB2, first strand: chain 'D' and resid 11 through 12 removed outlier: 6.861A pdb=" N MET D 34 " --> pdb=" O TYR D 50 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N TYR D 50 " --> pdb=" O MET D 34 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N TRP D 36 " --> pdb=" O VAL D 48 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 11 through 12 removed outlier: 4.338A pdb=" N PHE D 110 " --> pdb=" O ARG D 98 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 140 through 141 Processing sheet with id=AB5, first strand: chain 'D' and resid 147 through 148 removed outlier: 6.483A pdb=" N VAL D 147 " --> pdb=" O GLU D 246 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'D' and resid 194 through 195 removed outlier: 6.544A pdb=" N TRP D 176 " --> pdb=" O LEU D 188 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N TYR D 190 " --> pdb=" O LEU D 174 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N LEU D 174 " --> pdb=" O TYR D 190 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 210 through 212 removed outlier: 9.436A pdb=" N ALA A 243 " --> pdb=" O THR A 40 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N ARG A 42 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 7.915A pdb=" N ILE A 245 " --> pdb=" O ARG A 42 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N LEU A 44 " --> pdb=" O ILE A 245 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N VAL A 247 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N LEU A 46 " --> pdb=" O VAL A 247 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N ILE A 244 " --> pdb=" O ILE A 278 " (cutoff:3.500A) removed outlier: 7.197A pdb=" N PHE A 280 " --> pdb=" O ILE A 244 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N PHE A 246 " --> pdb=" O PHE A 280 " (cutoff:3.500A) 486 hydrogen bonds defined for protein. 1344 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: 2.56 Time building geometry restraints manager: 2.84 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 1496 1.30 - 1.43: 2563 1.43 - 1.56: 5387 1.56 - 1.69: 2 1.69 - 1.82: 87 Bond restraints: 9535 Sorted by residual: bond pdb=" C3 ALE R 401 " pdb=" O1 ALE R 401 " ideal model delta sigma weight residual 1.353 1.505 -0.152 2.00e-02 2.50e+03 5.81e+01 bond pdb=" C ASP R 117 " pdb=" O ASP R 117 " ideal model delta sigma weight residual 1.236 1.172 0.065 1.15e-02 7.56e+03 3.17e+01 bond pdb=" CA SER B 227 " pdb=" CB SER B 227 " ideal model delta sigma weight residual 1.535 1.480 0.055 1.32e-02 5.74e+03 1.71e+01 bond pdb=" CA SER B 245 " pdb=" CB SER B 245 " ideal model delta sigma weight residual 1.534 1.479 0.056 1.45e-02 4.76e+03 1.48e+01 bond pdb=" C4 ALE R 401 " pdb=" O2 ALE R 401 " ideal model delta sigma weight residual 1.351 1.416 -0.065 2.00e-02 2.50e+03 1.06e+01 ... (remaining 9530 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.93: 12590 1.93 - 3.85: 316 3.85 - 5.78: 40 5.78 - 7.70: 12 7.70 - 9.63: 2 Bond angle restraints: 12960 Sorted by residual: angle pdb=" CA ASP R 117 " pdb=" CB ASP R 117 " pdb=" CG ASP R 117 " ideal model delta sigma weight residual 112.60 119.24 -6.64 1.00e+00 1.00e+00 4.41e+01 angle pdb=" CA GLY R 318 " pdb=" C GLY R 318 " pdb=" O GLY R 318 " ideal model delta sigma weight residual 122.23 118.03 4.20 6.90e-01 2.10e+00 3.71e+01 angle pdb=" CA GLY A 345 " pdb=" C GLY A 345 " pdb=" N ARG A 346 " ideal model delta sigma weight residual 118.46 124.96 -6.50 1.15e+00 7.56e-01 3.19e+01 angle pdb=" C THR C 52 " pdb=" CA THR C 52 " pdb=" CB THR C 52 " ideal model delta sigma weight residual 110.17 104.68 5.49 9.90e-01 1.02e+00 3.07e+01 angle pdb=" CA ASP B 247 " pdb=" CB ASP B 247 " pdb=" CG ASP B 247 " ideal model delta sigma weight residual 112.60 117.90 -5.30 1.00e+00 1.00e+00 2.81e+01 ... (remaining 12955 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.71: 4962 17.71 - 35.42: 496 35.42 - 53.13: 135 53.13 - 70.83: 34 70.83 - 88.54: 8 Dihedral angle restraints: 5635 sinusoidal: 2095 harmonic: 3540 Sorted by residual: dihedral pdb=" CA GLU D 234 " pdb=" C GLU D 234 " pdb=" N TYR D 235 " pdb=" CA TYR D 235 " ideal model delta harmonic sigma weight residual 180.00 -156.56 -23.44 0 5.00e+00 4.00e-02 2.20e+01 dihedral pdb=" CA LEU A 281 " pdb=" C LEU A 281 " pdb=" N ASN A 282 " pdb=" CA ASN A 282 " ideal model delta harmonic sigma weight residual 180.00 -156.70 -23.30 0 5.00e+00 4.00e-02 2.17e+01 dihedral pdb=" CB CYS N 99 " pdb=" SG CYS N 99 " pdb=" SG CYS N 107 " pdb=" CB CYS N 107 " ideal model delta sinusoidal sigma weight residual -86.00 -118.58 32.58 1 1.00e+01 1.00e-02 1.51e+01 ... (remaining 5632 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.114: 1443 0.114 - 0.228: 41 0.228 - 0.342: 3 0.342 - 0.456: 0 0.456 - 0.570: 1 Chirality restraints: 1488 Sorted by residual: chirality pdb=" C7 ALE R 401 " pdb=" C1 ALE R 401 " pdb=" C8 ALE R 401 " pdb=" O3 ALE R 401 " both_signs ideal model delta sigma weight residual False 2.28 2.85 -0.57 2.00e-01 2.50e+01 8.13e+00 chirality pdb=" CA THR C 52 " pdb=" N THR C 52 " pdb=" C THR C 52 " pdb=" CB THR C 52 " both_signs ideal model delta sigma weight residual False 2.53 2.79 -0.26 2.00e-01 2.50e+01 1.69e+00 chirality pdb=" CA VAL R 323 " pdb=" N VAL R 323 " pdb=" C VAL R 323 " pdb=" CB VAL R 323 " both_signs ideal model delta sigma weight residual False 2.44 2.68 -0.24 2.00e-01 2.50e+01 1.45e+00 ... (remaining 1485 not shown) Planarity restraints: 1648 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP D 74 " -0.064 5.00e-02 4.00e+02 9.47e-02 1.44e+01 pdb=" N PRO D 75 " 0.164 5.00e-02 4.00e+02 pdb=" CA PRO D 75 " -0.048 5.00e-02 4.00e+02 pdb=" CD PRO D 75 " -0.052 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO R 92 " 0.056 5.00e-02 4.00e+02 8.49e-02 1.15e+01 pdb=" N PRO R 93 " -0.147 5.00e-02 4.00e+02 pdb=" CA PRO R 93 " 0.043 5.00e-02 4.00e+02 pdb=" CD PRO R 93 " 0.048 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA GLY B 244 " 0.013 2.00e-02 2.50e+03 2.69e-02 7.25e+00 pdb=" C GLY B 244 " -0.047 2.00e-02 2.50e+03 pdb=" O GLY B 244 " 0.018 2.00e-02 2.50e+03 pdb=" N SER B 245 " 0.016 2.00e-02 2.50e+03 ... (remaining 1645 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 1729 2.77 - 3.30: 8515 3.30 - 3.84: 15752 3.84 - 4.37: 18931 4.37 - 4.90: 33135 Nonbonded interactions: 78062 Sorted by model distance: nonbonded pdb=" OG SER B 161 " pdb=" OD1 ASP B 163 " model vdw 2.240 3.040 nonbonded pdb=" N GLU A 304 " pdb=" OE1 GLU A 304 " model vdw 2.248 3.120 nonbonded pdb=" O TYR R 204 " pdb=" OG SER R 208 " model vdw 2.272 3.040 nonbonded pdb=" NZ LYS D 163 " pdb=" OE2 GLU D 234 " model vdw 2.274 3.120 nonbonded pdb=" OG SER D 52 " pdb=" OE2 GLU A 21 " model vdw 2.305 3.040 ... (remaining 78057 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: 0.680 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: 0.330 Check model and map are aligned: 0.070 Set scattering table: 0.080 Process input model: 24.150 Find NCS groups from input model: 0.090 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:10.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 35.690 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7722 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 : 0.005 0.152 9535 Z= 0.328 Angle : 0.695 9.626 12960 Z= 0.447 Chirality : 0.050 0.570 1488 Planarity : 0.006 0.105 1648 Dihedral : 15.986 88.544 3345 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 6.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 2.15 % Allowed : 19.61 % Favored : 78.24 % 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: 1.09 (0.24), residues: 1207 helix: 1.79 (0.25), residues: 393 sheet: 0.85 (0.28), residues: 301 loop : -0.12 (0.28), residues: 513 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP R 113 HIS 0.005 0.001 HIS A 347 PHE 0.012 0.001 PHE R 309 TYR 0.025 0.002 TYR D 235 ARG 0.015 0.001 ARG D 160 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 175 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 154 time to evaluate : 1.116 Fit side-chains REVERT: B 189 SER cc_start: 0.9143 (t) cc_final: 0.8916 (p) REVERT: N 83 MET cc_start: 0.8606 (mtp) cc_final: 0.8304 (mtm) REVERT: D 63 THR cc_start: 0.8665 (p) cc_final: 0.8401 (t) REVERT: D 160 ARG cc_start: 0.7182 (ttm-80) cc_final: 0.6949 (ttp80) REVERT: D 186 GLN cc_start: 0.8194 (pt0) cc_final: 0.7839 (pt0) REVERT: D 234 GLU cc_start: 0.8051 (mp0) cc_final: 0.7661 (mp0) REVERT: R 155 ARG cc_start: 0.7091 (ttp-110) cc_final: 0.6157 (mmm160) REVERT: R 333 TRP cc_start: 0.8128 (m100) cc_final: 0.7204 (m-10) REVERT: R 358 ARG cc_start: 0.6732 (mtm110) cc_final: 0.6412 (ttp-110) REVERT: A 254 ASN cc_start: 0.8682 (t0) cc_final: 0.8429 (m-40) REVERT: C 42 GLU cc_start: 0.7314 (OUTLIER) cc_final: 0.5931 (mp0) outliers start: 21 outliers final: 12 residues processed: 165 average time/residue: 1.4335 time to fit residues: 251.2674 Evaluate side-chains 147 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 134 time to evaluate : 1.075 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 268 ASN Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 226 VAL Chi-restraints excluded: chain R residue 44 LEU Chi-restraints excluded: chain R residue 165 SER Chi-restraints excluded: chain R residue 223 VAL Chi-restraints excluded: chain R residue 237 LEU Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 346 ARG Chi-restraints excluded: chain C residue 42 GLU Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 57 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 102 optimal weight: 4.9990 chunk 91 optimal weight: 0.8980 chunk 50 optimal weight: 0.0010 chunk 31 optimal weight: 6.9990 chunk 61 optimal weight: 6.9990 chunk 48 optimal weight: 0.9980 chunk 94 optimal weight: 1.9990 chunk 36 optimal weight: 5.9990 chunk 57 optimal weight: 2.9990 chunk 70 optimal weight: 0.7980 chunk 109 optimal weight: 20.0000 overall best weight: 0.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN N 120 GLN D 3 GLN D 77 ASN D 142 GLN D 179 GLN D 183 GLN ** A 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 236 GLN A 239 ASN A 380 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3571 r_free = 0.3571 target = 0.126839 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3217 r_free = 0.3217 target = 0.097761 restraints weight = 11775.747| |-----------------------------------------------------------------------------| r_work (start): 0.3209 rms_B_bonded: 2.26 r_work: 0.3098 rms_B_bonded: 2.69 restraints_weight: 0.5000 r_work: 0.2990 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.2990 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7763 moved from start: 0.1069 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 9535 Z= 0.174 Angle : 0.513 6.795 12960 Z= 0.276 Chirality : 0.042 0.198 1488 Planarity : 0.005 0.067 1648 Dihedral : 5.785 54.199 1360 Min Nonbonded Distance : 2.567 Molprobity Statistics. All-atom Clashscore : 3.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 3.17 % Allowed : 20.22 % Favored : 76.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.53 (0.24), residues: 1207 helix: 2.45 (0.25), residues: 392 sheet: 0.89 (0.28), residues: 300 loop : 0.02 (0.28), residues: 515 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 339 HIS 0.004 0.001 HIS A 347 PHE 0.013 0.001 PHE A 212 TYR 0.017 0.001 TYR D 235 ARG 0.005 0.000 ARG R 358 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 143 time to evaluate : 1.104 Fit side-chains revert: symmetry clash REVERT: B 10 GLU cc_start: 0.6212 (OUTLIER) cc_final: 0.6001 (tp30) REVERT: B 189 SER cc_start: 0.9083 (t) cc_final: 0.8633 (p) REVERT: B 217 MET cc_start: 0.8063 (pp-130) cc_final: 0.7773 (pp-130) REVERT: B 314 ARG cc_start: 0.8842 (OUTLIER) cc_final: 0.8186 (ttt180) REVERT: N 1 GLN cc_start: 0.7444 (pm20) cc_final: 0.7231 (pm20) REVERT: N 83 MET cc_start: 0.8795 (mtp) cc_final: 0.8374 (mtm) REVERT: D 18 ARG cc_start: 0.7093 (tpp-160) cc_final: 0.6696 (tpp-160) REVERT: D 180 ARG cc_start: 0.7726 (mtt180) cc_final: 0.7425 (mtt180) REVERT: D 186 GLN cc_start: 0.8388 (pt0) cc_final: 0.8169 (pt0) REVERT: D 234 GLU cc_start: 0.8188 (mp0) cc_final: 0.7867 (mp0) REVERT: D 235 TYR cc_start: 0.6827 (OUTLIER) cc_final: 0.6581 (m-80) REVERT: R 148 LEU cc_start: 0.8341 (OUTLIER) cc_final: 0.7973 (mp) REVERT: R 333 TRP cc_start: 0.8153 (m100) cc_final: 0.7010 (m-10) REVERT: C 21 MET cc_start: 0.7128 (tpp) cc_final: 0.6770 (tpt) REVERT: C 42 GLU cc_start: 0.7290 (OUTLIER) cc_final: 0.6898 (mp0) REVERT: C 58 GLU cc_start: 0.8118 (pt0) cc_final: 0.7596 (pm20) outliers start: 31 outliers final: 11 residues processed: 163 average time/residue: 1.4119 time to fit residues: 244.4493 Evaluate side-chains 150 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 134 time to evaluate : 0.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 10 GLU Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 40 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain N residue 5 GLN Chi-restraints excluded: chain D residue 235 TYR Chi-restraints excluded: chain R residue 148 LEU Chi-restraints excluded: chain R residue 207 LEU Chi-restraints excluded: chain R residue 237 LEU Chi-restraints excluded: chain R residue 313 VAL Chi-restraints excluded: chain R residue 354 SER Chi-restraints excluded: chain A residue 299 GLU Chi-restraints excluded: chain A residue 321 ASP Chi-restraints excluded: chain C residue 42 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 90 optimal weight: 0.6980 chunk 85 optimal weight: 0.9990 chunk 35 optimal weight: 0.6980 chunk 91 optimal weight: 3.9990 chunk 25 optimal weight: 4.9990 chunk 45 optimal weight: 0.6980 chunk 117 optimal weight: 4.9990 chunk 105 optimal weight: 5.9990 chunk 97 optimal weight: 7.9990 chunk 12 optimal weight: 5.9990 chunk 51 optimal weight: 0.0050 overall best weight: 0.6196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 293 ASN N 120 GLN D 3 GLN D 77 ASN D 183 GLN ** A 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 236 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3587 r_free = 0.3587 target = 0.128387 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3241 r_free = 0.3241 target = 0.099938 restraints weight = 12047.717| |-----------------------------------------------------------------------------| r_work (start): 0.3234 rms_B_bonded: 2.17 r_work: 0.3128 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.3021 rms_B_bonded: 4.20 restraints_weight: 0.2500 r_work (final): 0.3021 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7540 moved from start: 0.1412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 9535 Z= 0.140 Angle : 0.479 6.113 12960 Z= 0.255 Chirality : 0.041 0.184 1488 Planarity : 0.004 0.060 1648 Dihedral : 5.219 53.170 1345 Min Nonbonded Distance : 2.593 Molprobity Statistics. All-atom Clashscore : 2.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.99 % Favored : 98.01 % Rotamer: Outliers : 3.37 % Allowed : 21.14 % Favored : 75.49 % 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: 1.65 (0.24), residues: 1207 helix: 2.74 (0.25), residues: 387 sheet: 0.84 (0.28), residues: 303 loop : 0.01 (0.28), residues: 517 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 234 HIS 0.003 0.001 HIS A 347 PHE 0.013 0.001 PHE A 212 TYR 0.017 0.001 TYR D 235 ARG 0.006 0.000 ARG R 358 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 138 time to evaluate : 1.088 Fit side-chains revert: symmetry clash REVERT: B 189 SER cc_start: 0.8943 (t) cc_final: 0.8382 (p) REVERT: B 217 MET cc_start: 0.7839 (OUTLIER) cc_final: 0.7521 (pp-130) REVERT: N 1 GLN cc_start: 0.7373 (pm20) cc_final: 0.6996 (pm20) REVERT: N 83 MET cc_start: 0.8603 (mtp) cc_final: 0.8244 (mtm) REVERT: D 160 ARG cc_start: 0.7442 (mtp-110) cc_final: 0.6918 (ttp-110) REVERT: D 235 TYR cc_start: 0.6450 (OUTLIER) cc_final: 0.6024 (t80) REVERT: R 148 LEU cc_start: 0.8257 (OUTLIER) cc_final: 0.7856 (mp) REVERT: R 333 TRP cc_start: 0.7973 (m100) cc_final: 0.6832 (m-10) REVERT: A 25 MET cc_start: 0.7310 (mmm) cc_final: 0.6901 (mtp) REVERT: C 21 MET cc_start: 0.6993 (tpp) cc_final: 0.6597 (tpt) REVERT: C 27 ARG cc_start: 0.8265 (mtt90) cc_final: 0.7878 (mtt90) REVERT: C 42 GLU cc_start: 0.7111 (OUTLIER) cc_final: 0.6719 (mp0) REVERT: C 47 GLU cc_start: 0.7148 (pm20) cc_final: 0.6945 (pm20) outliers start: 33 outliers final: 16 residues processed: 158 average time/residue: 1.4260 time to fit residues: 239.0206 Evaluate side-chains 151 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 131 time to evaluate : 1.182 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 40 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 314 ARG Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 235 TYR Chi-restraints excluded: chain R residue 148 LEU Chi-restraints excluded: chain R residue 207 LEU Chi-restraints excluded: chain R residue 237 LEU Chi-restraints excluded: chain R residue 313 VAL Chi-restraints excluded: chain R residue 354 SER Chi-restraints excluded: chain A residue 239 ASN Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 299 GLU Chi-restraints excluded: chain A residue 321 ASP Chi-restraints excluded: chain C residue 42 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 117 optimal weight: 4.9990 chunk 12 optimal weight: 0.6980 chunk 112 optimal weight: 7.9990 chunk 106 optimal weight: 1.9990 chunk 49 optimal weight: 0.8980 chunk 77 optimal weight: 4.9990 chunk 3 optimal weight: 4.9990 chunk 69 optimal weight: 1.9990 chunk 23 optimal weight: 5.9990 chunk 88 optimal weight: 0.9980 chunk 62 optimal weight: 4.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN N 77 ASN N 120 GLN D 3 GLN D 183 GLN D 186 GLN A 35 GLN ** A 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 236 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3566 r_free = 0.3566 target = 0.125587 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3209 r_free = 0.3209 target = 0.096998 restraints weight = 11853.684| |-----------------------------------------------------------------------------| r_work (start): 0.3185 rms_B_bonded: 2.18 r_work: 0.3078 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.2971 rms_B_bonded: 4.18 restraints_weight: 0.2500 r_work (final): 0.2971 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7569 moved from start: 0.1460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 9535 Z= 0.205 Angle : 0.523 6.496 12960 Z= 0.278 Chirality : 0.042 0.198 1488 Planarity : 0.005 0.059 1648 Dihedral : 5.392 52.392 1345 Min Nonbonded Distance : 2.599 Molprobity Statistics. All-atom Clashscore : 3.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 3.27 % Allowed : 20.94 % Favored : 75.79 % 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: 1.57 (0.24), residues: 1207 helix: 2.60 (0.26), residues: 388 sheet: 0.82 (0.28), residues: 297 loop : 0.03 (0.28), residues: 522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP A 234 HIS 0.004 0.001 HIS A 347 PHE 0.014 0.001 PHE A 212 TYR 0.017 0.002 TYR D 235 ARG 0.006 0.000 ARG R 358 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 132 time to evaluate : 1.137 Fit side-chains revert: symmetry clash REVERT: B 61 MET cc_start: 0.8460 (pp-130) cc_final: 0.8138 (pp-130) REVERT: B 189 SER cc_start: 0.8964 (t) cc_final: 0.8391 (p) REVERT: B 217 MET cc_start: 0.7893 (OUTLIER) cc_final: 0.7525 (pp-130) REVERT: B 234 PHE cc_start: 0.8864 (OUTLIER) cc_final: 0.6756 (t80) REVERT: N 1 GLN cc_start: 0.7501 (pm20) cc_final: 0.7147 (pm20) REVERT: N 83 MET cc_start: 0.8529 (mtp) cc_final: 0.8188 (mtm) REVERT: D 160 ARG cc_start: 0.7344 (mtp-110) cc_final: 0.6914 (ttp-110) REVERT: D 235 TYR cc_start: 0.6563 (OUTLIER) cc_final: 0.6072 (t80) REVERT: R 291 LEU cc_start: 0.8292 (tp) cc_final: 0.8061 (tp) REVERT: R 333 TRP cc_start: 0.8050 (m100) cc_final: 0.6887 (m-10) REVERT: A 35 GLN cc_start: 0.7660 (mm-40) cc_final: 0.6957 (mm-40) REVERT: C 21 MET cc_start: 0.7011 (tpp) cc_final: 0.6599 (tpt) REVERT: C 42 GLU cc_start: 0.7187 (OUTLIER) cc_final: 0.6751 (mp0) REVERT: C 47 GLU cc_start: 0.7307 (pm20) cc_final: 0.7034 (pm20) outliers start: 32 outliers final: 17 residues processed: 154 average time/residue: 1.3624 time to fit residues: 223.1381 Evaluate side-chains 150 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 129 time to evaluate : 1.110 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 40 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 235 TYR Chi-restraints excluded: chain R residue 223 VAL Chi-restraints excluded: chain R residue 237 LEU Chi-restraints excluded: chain R residue 313 VAL Chi-restraints excluded: chain R residue 354 SER Chi-restraints excluded: chain A residue 239 ASN Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 299 GLU Chi-restraints excluded: chain A residue 310 THR Chi-restraints excluded: chain A residue 321 ASP Chi-restraints excluded: chain C residue 42 GLU Chi-restraints excluded: chain C residue 52 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 30 optimal weight: 9.9990 chunk 6 optimal weight: 0.4980 chunk 34 optimal weight: 0.6980 chunk 112 optimal weight: 0.0010 chunk 23 optimal weight: 5.9990 chunk 62 optimal weight: 6.9990 chunk 101 optimal weight: 0.9980 chunk 93 optimal weight: 0.8980 chunk 31 optimal weight: 2.9990 chunk 58 optimal weight: 0.0980 chunk 92 optimal weight: 0.0770 overall best weight: 0.2744 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 293 ASN N 120 GLN D 3 GLN D 77 ASN D 183 GLN D 186 GLN ** A 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 236 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3615 r_free = 0.3615 target = 0.130751 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3280 r_free = 0.3280 target = 0.102719 restraints weight = 12052.632| |-----------------------------------------------------------------------------| r_work (start): 0.3273 rms_B_bonded: 2.16 r_work: 0.3170 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.3065 rms_B_bonded: 4.22 restraints_weight: 0.2500 r_work (final): 0.3065 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7508 moved from start: 0.1830 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 9535 Z= 0.121 Angle : 0.457 5.761 12960 Z= 0.243 Chirality : 0.040 0.160 1488 Planarity : 0.004 0.056 1648 Dihedral : 4.634 51.096 1345 Min Nonbonded Distance : 2.606 Molprobity Statistics. All-atom Clashscore : 2.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 2.96 % Allowed : 20.84 % Favored : 76.20 % 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: 1.75 (0.24), residues: 1207 helix: 2.95 (0.26), residues: 387 sheet: 0.77 (0.28), residues: 306 loop : 0.06 (0.28), residues: 514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 169 HIS 0.003 0.001 HIS A 347 PHE 0.012 0.001 PHE A 212 TYR 0.015 0.001 TYR D 235 ARG 0.007 0.000 ARG R 358 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 148 time to evaluate : 0.995 Fit side-chains revert: symmetry clash REVERT: B 61 MET cc_start: 0.8393 (pp-130) cc_final: 0.8121 (pp-130) REVERT: B 217 MET cc_start: 0.7940 (OUTLIER) cc_final: 0.7569 (pp-130) REVERT: B 234 PHE cc_start: 0.8854 (OUTLIER) cc_final: 0.6910 (t80) REVERT: N 1 GLN cc_start: 0.7502 (pm20) cc_final: 0.6893 (pt0) REVERT: N 5 GLN cc_start: 0.8113 (OUTLIER) cc_final: 0.7811 (tp40) REVERT: N 38 ARG cc_start: 0.8552 (ptt180) cc_final: 0.7990 (ptm160) REVERT: N 80 TYR cc_start: 0.8259 (m-80) cc_final: 0.7925 (m-80) REVERT: N 83 MET cc_start: 0.8643 (mtp) cc_final: 0.8308 (mtm) REVERT: D 160 ARG cc_start: 0.7310 (mtp-110) cc_final: 0.6885 (ttp-110) REVERT: D 191 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.7156 (mtt90) REVERT: D 245 LEU cc_start: 0.6960 (tp) cc_final: 0.6758 (tt) REVERT: R 333 TRP cc_start: 0.7936 (m100) cc_final: 0.6755 (m-10) REVERT: A 25 MET cc_start: 0.7284 (mmm) cc_final: 0.6894 (mtp) REVERT: A 321 ASP cc_start: 0.7207 (OUTLIER) cc_final: 0.6952 (t70) REVERT: C 21 MET cc_start: 0.6983 (tpp) cc_final: 0.6577 (tpt) REVERT: C 27 ARG cc_start: 0.8274 (mtt90) cc_final: 0.8007 (mtt90) REVERT: C 42 GLU cc_start: 0.7089 (OUTLIER) cc_final: 0.6680 (mp0) REVERT: C 47 GLU cc_start: 0.7164 (pm20) cc_final: 0.6909 (pm20) outliers start: 29 outliers final: 14 residues processed: 161 average time/residue: 1.4618 time to fit residues: 249.2691 Evaluate side-chains 158 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 138 time to evaluate : 1.258 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 40 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain N residue 5 GLN Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 191 ARG Chi-restraints excluded: chain D residue 235 TYR Chi-restraints excluded: chain R residue 207 LEU Chi-restraints excluded: chain R residue 313 VAL Chi-restraints excluded: chain R residue 354 SER Chi-restraints excluded: chain A residue 239 ASN Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 299 GLU Chi-restraints excluded: chain A residue 321 ASP Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 36 ASP Chi-restraints excluded: chain C residue 42 GLU Chi-restraints excluded: chain C residue 52 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 12 optimal weight: 7.9990 chunk 17 optimal weight: 0.7980 chunk 25 optimal weight: 6.9990 chunk 4 optimal weight: 0.9980 chunk 94 optimal weight: 1.9990 chunk 38 optimal weight: 5.9990 chunk 108 optimal weight: 2.9990 chunk 32 optimal weight: 2.9990 chunk 80 optimal weight: 5.9990 chunk 19 optimal weight: 4.9990 chunk 104 optimal weight: 1.9990 overall best weight: 1.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN N 77 ASN N 120 GLN D 3 GLN D 77 ASN D 183 GLN A 35 GLN ** A 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 236 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3555 r_free = 0.3555 target = 0.124629 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3199 r_free = 0.3199 target = 0.096204 restraints weight = 11835.647| |-----------------------------------------------------------------------------| r_work (start): 0.3175 rms_B_bonded: 2.16 r_work: 0.3068 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.2960 rms_B_bonded: 4.14 restraints_weight: 0.2500 r_work (final): 0.2960 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7608 moved from start: 0.1614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 9535 Z= 0.250 Angle : 0.540 6.680 12960 Z= 0.288 Chirality : 0.043 0.201 1488 Planarity : 0.005 0.060 1648 Dihedral : 5.228 48.243 1342 Min Nonbonded Distance : 2.597 Molprobity Statistics. All-atom Clashscore : 2.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 4.29 % Allowed : 20.43 % Favored : 75.28 % 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: 1.54 (0.24), residues: 1207 helix: 2.58 (0.26), residues: 387 sheet: 0.81 (0.28), residues: 298 loop : 0.00 (0.27), residues: 522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP B 82 HIS 0.005 0.001 HIS A 347 PHE 0.013 0.002 PHE A 212 TYR 0.016 0.002 TYR D 235 ARG 0.009 0.000 ARG R 358 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 137 time to evaluate : 0.886 Fit side-chains revert: symmetry clash REVERT: B 61 MET cc_start: 0.8480 (pp-130) cc_final: 0.8198 (pp-130) REVERT: B 217 MET cc_start: 0.7913 (OUTLIER) cc_final: 0.7544 (pp-130) REVERT: B 234 PHE cc_start: 0.8907 (OUTLIER) cc_final: 0.6726 (t80) REVERT: N 1 GLN cc_start: 0.7507 (pm20) cc_final: 0.7166 (pm20) REVERT: N 83 MET cc_start: 0.8559 (mtp) cc_final: 0.8231 (mtm) REVERT: D 160 ARG cc_start: 0.7334 (mtp-110) cc_final: 0.6906 (ttp-110) REVERT: D 235 TYR cc_start: 0.6568 (OUTLIER) cc_final: 0.6020 (t80) REVERT: R 151 LYS cc_start: 0.7804 (OUTLIER) cc_final: 0.7149 (ttmm) REVERT: R 298 MET cc_start: 0.7314 (mmm) cc_final: 0.7048 (mmp) REVERT: R 333 TRP cc_start: 0.8100 (m100) cc_final: 0.6966 (m-10) REVERT: A 35 GLN cc_start: 0.7794 (mm-40) cc_final: 0.7096 (mm-40) REVERT: C 21 MET cc_start: 0.7065 (tpp) cc_final: 0.6634 (tpt) REVERT: C 42 GLU cc_start: 0.7163 (OUTLIER) cc_final: 0.6710 (mp0) REVERT: C 47 GLU cc_start: 0.7361 (pm20) cc_final: 0.7123 (pm20) outliers start: 42 outliers final: 22 residues processed: 165 average time/residue: 1.3715 time to fit residues: 240.5362 Evaluate side-chains 159 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 132 time to evaluate : 1.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 40 VAL Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 262 MET Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain D residue 55 SER Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 235 TYR Chi-restraints excluded: chain R residue 46 LEU Chi-restraints excluded: chain R residue 151 LYS Chi-restraints excluded: chain R residue 223 VAL Chi-restraints excluded: chain R residue 313 VAL Chi-restraints excluded: chain R residue 354 SER Chi-restraints excluded: chain A residue 239 ASN Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 299 GLU Chi-restraints excluded: chain A residue 310 THR Chi-restraints excluded: chain A residue 321 ASP Chi-restraints excluded: chain C residue 16 VAL Chi-restraints excluded: chain C residue 42 GLU Chi-restraints excluded: chain C residue 52 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 8 optimal weight: 0.8980 chunk 32 optimal weight: 0.9990 chunk 102 optimal weight: 2.9990 chunk 57 optimal weight: 10.0000 chunk 7 optimal weight: 2.9990 chunk 73 optimal weight: 0.9980 chunk 120 optimal weight: 6.9990 chunk 68 optimal weight: 3.9990 chunk 28 optimal weight: 1.9990 chunk 53 optimal weight: 9.9990 chunk 97 optimal weight: 0.7980 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 293 ASN N 77 ASN N 120 GLN D 3 GLN D 77 ASN D 183 GLN ** A 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 236 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3553 r_free = 0.3553 target = 0.125536 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3202 r_free = 0.3202 target = 0.097006 restraints weight = 11999.859| |-----------------------------------------------------------------------------| r_work (start): 0.3193 rms_B_bonded: 2.16 r_work: 0.3086 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.2978 rms_B_bonded: 4.16 restraints_weight: 0.2500 r_work (final): 0.2978 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7575 moved from start: 0.1680 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 9535 Z= 0.188 Angle : 0.512 6.483 12960 Z= 0.272 Chirality : 0.041 0.198 1488 Planarity : 0.005 0.061 1648 Dihedral : 5.015 47.879 1342 Min Nonbonded Distance : 2.601 Molprobity Statistics. All-atom Clashscore : 2.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 3.58 % Allowed : 21.25 % Favored : 75.18 % 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: 1.56 (0.24), residues: 1207 helix: 2.65 (0.26), residues: 388 sheet: 0.73 (0.28), residues: 304 loop : 0.02 (0.28), residues: 515 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 234 HIS 0.003 0.001 HIS A 347 PHE 0.013 0.001 PHE A 212 TYR 0.017 0.001 TYR D 235 ARG 0.011 0.000 ARG R 358 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 132 time to evaluate : 1.027 Fit side-chains revert: symmetry clash REVERT: B 61 MET cc_start: 0.8433 (OUTLIER) cc_final: 0.8151 (pp-130) REVERT: B 234 PHE cc_start: 0.8834 (OUTLIER) cc_final: 0.6739 (t80) REVERT: N 1 GLN cc_start: 0.7495 (pm20) cc_final: 0.7130 (pm20) REVERT: N 83 MET cc_start: 0.8551 (mtp) cc_final: 0.8250 (mtm) REVERT: D 160 ARG cc_start: 0.7293 (mtp-110) cc_final: 0.6876 (ttp-110) REVERT: D 234 GLU cc_start: 0.8095 (mp0) cc_final: 0.7709 (mp0) REVERT: D 235 TYR cc_start: 0.6530 (OUTLIER) cc_final: 0.6052 (t80) REVERT: R 151 LYS cc_start: 0.7760 (OUTLIER) cc_final: 0.7121 (ttmm) REVERT: R 298 MET cc_start: 0.7267 (mmm) cc_final: 0.7027 (mmp) REVERT: R 333 TRP cc_start: 0.8044 (m100) cc_final: 0.6823 (m-10) REVERT: A 35 GLN cc_start: 0.7755 (mm-40) cc_final: 0.7037 (mm-40) REVERT: C 21 MET cc_start: 0.7053 (tpp) cc_final: 0.6630 (tpt) REVERT: C 42 GLU cc_start: 0.7129 (OUTLIER) cc_final: 0.6680 (mp0) REVERT: C 47 GLU cc_start: 0.7384 (pm20) cc_final: 0.7136 (pm20) outliers start: 35 outliers final: 22 residues processed: 153 average time/residue: 1.3823 time to fit residues: 224.6545 Evaluate side-chains 157 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 130 time to evaluate : 1.084 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 40 VAL Chi-restraints excluded: chain B residue 61 MET Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain D residue 55 SER Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 235 TYR Chi-restraints excluded: chain R residue 86 MET Chi-restraints excluded: chain R residue 151 LYS Chi-restraints excluded: chain R residue 223 VAL Chi-restraints excluded: chain R residue 237 LEU Chi-restraints excluded: chain R residue 291 LEU Chi-restraints excluded: chain R residue 313 VAL Chi-restraints excluded: chain R residue 354 SER Chi-restraints excluded: chain A residue 239 ASN Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 299 GLU Chi-restraints excluded: chain A residue 310 THR Chi-restraints excluded: chain A residue 321 ASP Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 42 GLU Chi-restraints excluded: chain C residue 52 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 45 optimal weight: 1.9990 chunk 115 optimal weight: 0.8980 chunk 87 optimal weight: 2.9990 chunk 117 optimal weight: 5.9990 chunk 11 optimal weight: 4.9990 chunk 23 optimal weight: 5.9990 chunk 85 optimal weight: 1.9990 chunk 71 optimal weight: 1.9990 chunk 64 optimal weight: 0.0170 chunk 12 optimal weight: 0.9980 chunk 43 optimal weight: 2.9990 overall best weight: 1.1822 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN N 77 ASN N 120 GLN D 3 GLN D 183 GLN ** A 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 236 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3551 r_free = 0.3551 target = 0.125256 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3198 r_free = 0.3198 target = 0.096700 restraints weight = 12167.991| |-----------------------------------------------------------------------------| r_work (start): 0.3192 rms_B_bonded: 2.17 r_work: 0.3084 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.2976 rms_B_bonded: 4.17 restraints_weight: 0.2500 r_work (final): 0.2976 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7577 moved from start: 0.1738 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 9535 Z= 0.194 Angle : 0.519 6.819 12960 Z= 0.275 Chirality : 0.041 0.191 1488 Planarity : 0.005 0.062 1648 Dihedral : 5.032 48.193 1342 Min Nonbonded Distance : 2.595 Molprobity Statistics. All-atom Clashscore : 2.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.24 % Favored : 97.76 % Rotamer: Outliers : 3.68 % Allowed : 21.25 % Favored : 75.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 1.59 (0.24), residues: 1207 helix: 2.63 (0.26), residues: 388 sheet: 0.78 (0.28), residues: 300 loop : 0.06 (0.28), residues: 519 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 234 HIS 0.004 0.001 HIS A 347 PHE 0.013 0.001 PHE A 212 TYR 0.015 0.001 TYR D 235 ARG 0.011 0.000 ARG R 358 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 134 time to evaluate : 0.996 Fit side-chains revert: symmetry clash REVERT: B 61 MET cc_start: 0.8441 (OUTLIER) cc_final: 0.8149 (pp-130) REVERT: B 234 PHE cc_start: 0.8834 (OUTLIER) cc_final: 0.6746 (t80) REVERT: N 1 GLN cc_start: 0.7465 (pm20) cc_final: 0.7182 (pm20) REVERT: N 80 TYR cc_start: 0.8614 (m-80) cc_final: 0.8234 (m-80) REVERT: N 83 MET cc_start: 0.8516 (mtp) cc_final: 0.8218 (mtm) REVERT: D 160 ARG cc_start: 0.7288 (mtp-110) cc_final: 0.6869 (ttp-110) REVERT: D 235 TYR cc_start: 0.6515 (OUTLIER) cc_final: 0.5969 (t80) REVERT: R 298 MET cc_start: 0.7253 (mmm) cc_final: 0.7021 (mmp) REVERT: R 333 TRP cc_start: 0.8054 (m100) cc_final: 0.6865 (m-10) REVERT: A 35 GLN cc_start: 0.7759 (mm-40) cc_final: 0.7050 (mm-40) REVERT: C 21 MET cc_start: 0.7110 (tpp) cc_final: 0.6647 (tpt) REVERT: C 42 GLU cc_start: 0.7147 (OUTLIER) cc_final: 0.6688 (mp0) REVERT: C 47 GLU cc_start: 0.7380 (pm20) cc_final: 0.7120 (pm20) outliers start: 36 outliers final: 27 residues processed: 158 average time/residue: 1.2821 time to fit residues: 215.9407 Evaluate side-chains 162 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 131 time to evaluate : 1.075 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 40 VAL Chi-restraints excluded: chain B residue 61 MET Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain D residue 55 SER Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 235 TYR Chi-restraints excluded: chain R residue 46 LEU Chi-restraints excluded: chain R residue 86 MET Chi-restraints excluded: chain R residue 223 VAL Chi-restraints excluded: chain R residue 237 LEU Chi-restraints excluded: chain R residue 291 LEU Chi-restraints excluded: chain R residue 313 VAL Chi-restraints excluded: chain R residue 354 SER Chi-restraints excluded: chain A residue 239 ASN Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 299 GLU Chi-restraints excluded: chain A residue 310 THR Chi-restraints excluded: chain A residue 321 ASP Chi-restraints excluded: chain C residue 16 VAL Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 42 GLU Chi-restraints excluded: chain C residue 52 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 80 optimal weight: 1.9990 chunk 99 optimal weight: 1.9990 chunk 54 optimal weight: 6.9990 chunk 116 optimal weight: 2.9990 chunk 59 optimal weight: 0.0060 chunk 63 optimal weight: 3.9990 chunk 105 optimal weight: 2.9990 chunk 66 optimal weight: 9.9990 chunk 79 optimal weight: 1.9990 chunk 11 optimal weight: 3.9990 chunk 22 optimal weight: 3.9990 overall best weight: 1.8004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN N 77 ASN N 120 GLN D 3 GLN D 77 ASN D 183 GLN A 236 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3546 r_free = 0.3546 target = 0.123819 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3190 r_free = 0.3190 target = 0.095418 restraints weight = 11843.397| |-----------------------------------------------------------------------------| r_work (start): 0.3165 rms_B_bonded: 2.16 r_work: 0.3057 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.2950 rms_B_bonded: 4.13 restraints_weight: 0.2500 r_work (final): 0.2950 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7616 moved from start: 0.1767 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 9535 Z= 0.260 Angle : 0.561 7.185 12960 Z= 0.298 Chirality : 0.043 0.220 1488 Planarity : 0.005 0.061 1648 Dihedral : 5.364 48.378 1342 Min Nonbonded Distance : 2.575 Molprobity Statistics. All-atom Clashscore : 3.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.99 % Favored : 98.01 % Rotamer: Outliers : 3.68 % Allowed : 20.94 % Favored : 75.38 % 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: 1.41 (0.24), residues: 1207 helix: 2.45 (0.26), residues: 383 sheet: 0.75 (0.28), residues: 301 loop : -0.05 (0.27), residues: 523 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP A 234 HIS 0.005 0.001 HIS A 347 PHE 0.013 0.002 PHE A 212 TYR 0.017 0.002 TYR D 235 ARG 0.012 0.001 ARG R 358 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 138 time to evaluate : 1.189 Fit side-chains revert: symmetry clash REVERT: B 234 PHE cc_start: 0.8835 (OUTLIER) cc_final: 0.6657 (t80) REVERT: N 1 GLN cc_start: 0.7412 (pm20) cc_final: 0.7029 (pm20) REVERT: N 83 MET cc_start: 0.8503 (mtp) cc_final: 0.8265 (mtm) REVERT: D 160 ARG cc_start: 0.7283 (mtp-110) cc_final: 0.6875 (ttp-110) REVERT: D 234 GLU cc_start: 0.8181 (mp0) cc_final: 0.7834 (mp0) REVERT: D 235 TYR cc_start: 0.6632 (OUTLIER) cc_final: 0.6055 (t80) REVERT: R 333 TRP cc_start: 0.8097 (m100) cc_final: 0.6913 (m-10) REVERT: A 35 GLN cc_start: 0.7717 (mm-40) cc_final: 0.7024 (mm-40) REVERT: C 21 MET cc_start: 0.7137 (tpp) cc_final: 0.6661 (tpt) REVERT: C 42 GLU cc_start: 0.7147 (OUTLIER) cc_final: 0.6680 (mp0) REVERT: C 47 GLU cc_start: 0.7476 (pm20) cc_final: 0.7231 (pm20) outliers start: 36 outliers final: 27 residues processed: 162 average time/residue: 1.2920 time to fit residues: 224.1005 Evaluate side-chains 165 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 135 time to evaluate : 1.042 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 40 VAL Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 177 THR Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain D residue 55 SER Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 235 TYR Chi-restraints excluded: chain R residue 46 LEU Chi-restraints excluded: chain R residue 223 VAL Chi-restraints excluded: chain R residue 237 LEU Chi-restraints excluded: chain R residue 313 VAL Chi-restraints excluded: chain R residue 354 SER Chi-restraints excluded: chain A residue 239 ASN Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 299 GLU Chi-restraints excluded: chain A residue 310 THR Chi-restraints excluded: chain A residue 321 ASP Chi-restraints excluded: chain C residue 16 VAL Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 42 GLU Chi-restraints excluded: chain C residue 52 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 89 optimal weight: 2.9990 chunk 107 optimal weight: 6.9990 chunk 7 optimal weight: 0.9990 chunk 6 optimal weight: 4.9990 chunk 113 optimal weight: 4.9990 chunk 42 optimal weight: 0.9990 chunk 62 optimal weight: 2.9990 chunk 110 optimal weight: 1.9990 chunk 85 optimal weight: 1.9990 chunk 95 optimal weight: 2.9990 chunk 30 optimal weight: 0.0570 overall best weight: 1.2106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 293 ASN N 77 ASN N 120 GLN D 3 GLN D 183 GLN ** A 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 236 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3565 r_free = 0.3565 target = 0.125095 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3214 r_free = 0.3214 target = 0.096600 restraints weight = 11998.732| |-----------------------------------------------------------------------------| r_work (start): 0.3187 rms_B_bonded: 2.20 r_work: 0.3079 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2970 rms_B_bonded: 4.22 restraints_weight: 0.2500 r_work (final): 0.2970 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7624 moved from start: 0.1816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 9535 Z= 0.200 Angle : 0.531 7.377 12960 Z= 0.281 Chirality : 0.042 0.199 1488 Planarity : 0.005 0.060 1648 Dihedral : 5.092 47.860 1342 Min Nonbonded Distance : 2.595 Molprobity Statistics. All-atom Clashscore : 2.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.40 % Favored : 97.60 % Rotamer: Outliers : 2.96 % Allowed : 21.35 % Favored : 75.69 % 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: 1.50 (0.24), residues: 1207 helix: 2.54 (0.26), residues: 388 sheet: 0.79 (0.28), residues: 299 loop : -0.03 (0.27), residues: 520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 234 HIS 0.004 0.001 HIS A 347 PHE 0.013 0.001 PHE A 212 TYR 0.015 0.001 TYR D 235 ARG 0.013 0.000 ARG R 358 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2414 Ramachandran restraints generated. 1207 Oldfield, 0 Emsley, 1207 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 135 time to evaluate : 1.111 Fit side-chains revert: symmetry clash REVERT: B 61 MET cc_start: 0.8498 (pp-130) cc_final: 0.8151 (pp-130) REVERT: B 234 PHE cc_start: 0.8857 (OUTLIER) cc_final: 0.6697 (t80) REVERT: N 1 GLN cc_start: 0.7420 (pm20) cc_final: 0.7051 (pm20) REVERT: N 80 TYR cc_start: 0.8664 (m-80) cc_final: 0.8300 (m-80) REVERT: N 83 MET cc_start: 0.8584 (mtp) cc_final: 0.8243 (mtm) REVERT: D 160 ARG cc_start: 0.7292 (mtp-110) cc_final: 0.6887 (ttp-110) REVERT: D 234 GLU cc_start: 0.8163 (mp0) cc_final: 0.7774 (mp0) REVERT: D 235 TYR cc_start: 0.6528 (OUTLIER) cc_final: 0.5982 (t80) REVERT: R 298 MET cc_start: 0.7318 (mmm) cc_final: 0.7073 (mmp) REVERT: R 333 TRP cc_start: 0.8080 (m100) cc_final: 0.6898 (m-10) REVERT: R 348 ARG cc_start: 0.7810 (OUTLIER) cc_final: 0.7448 (mtp-110) REVERT: A 35 GLN cc_start: 0.7771 (mm-40) cc_final: 0.7240 (mm-40) REVERT: C 21 MET cc_start: 0.7121 (tpp) cc_final: 0.6659 (tpt) REVERT: C 42 GLU cc_start: 0.7134 (OUTLIER) cc_final: 0.6694 (mp0) outliers start: 29 outliers final: 24 residues processed: 156 average time/residue: 1.3318 time to fit residues: 221.1703 Evaluate side-chains 161 residues out of total 1030 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 133 time to evaluate : 0.999 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 40 VAL Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 245 SER Chi-restraints excluded: chain B residue 249 THR Chi-restraints excluded: chain B residue 268 ASN Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 63 SER Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain D residue 155 VAL Chi-restraints excluded: chain D residue 235 TYR Chi-restraints excluded: chain R residue 46 LEU Chi-restraints excluded: chain R residue 223 VAL Chi-restraints excluded: chain R residue 237 LEU Chi-restraints excluded: chain R residue 313 VAL Chi-restraints excluded: chain R residue 348 ARG Chi-restraints excluded: chain R residue 354 SER Chi-restraints excluded: chain A residue 239 ASN Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 299 GLU Chi-restraints excluded: chain A residue 310 THR Chi-restraints excluded: chain A residue 321 ASP Chi-restraints excluded: chain C residue 16 VAL Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 42 GLU Chi-restraints excluded: chain C residue 52 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 121 random chunks: chunk 113 optimal weight: 2.9990 chunk 12 optimal weight: 1.9990 chunk 62 optimal weight: 1.9990 chunk 117 optimal weight: 8.9990 chunk 42 optimal weight: 0.9990 chunk 92 optimal weight: 0.0030 chunk 15 optimal weight: 0.8980 chunk 67 optimal weight: 1.9990 chunk 76 optimal weight: 2.9990 chunk 30 optimal weight: 3.9990 chunk 22 optimal weight: 1.9990 overall best weight: 1.1796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN N 77 ASN N 120 GLN D 3 GLN D 77 ASN D 183 GLN A 236 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3568 r_free = 0.3568 target = 0.125204 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3214 r_free = 0.3214 target = 0.096568 restraints weight = 11909.934| |-----------------------------------------------------------------------------| r_work (start): 0.3188 rms_B_bonded: 2.23 r_work: 0.3079 rms_B_bonded: 2.62 restraints_weight: 0.5000 r_work: 0.2970 rms_B_bonded: 4.26 restraints_weight: 0.2500 r_work (final): 0.2970 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7629 moved from start: 0.1858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 9535 Z= 0.196 Angle : 0.532 7.229 12960 Z= 0.282 Chirality : 0.041 0.193 1488 Planarity : 0.005 0.060 1648 Dihedral : 5.052 47.949 1342 Min Nonbonded Distance : 2.590 Molprobity Statistics. All-atom Clashscore : 2.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 3.17 % Allowed : 21.65 % Favored : 75.18 % 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: 1.51 (0.24), residues: 1207 helix: 2.57 (0.26), residues: 388 sheet: 0.78 (0.28), residues: 299 loop : -0.03 (0.27), residues: 520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 234 HIS 0.003 0.001 HIS A 347 PHE 0.013 0.001 PHE A 212 TYR 0.015 0.001 TYR D 235 ARG 0.013 0.000 ARG R 358 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9017.27 seconds wall clock time: 159 minutes 18.18 seconds (9558.18 seconds total)