Starting phenix.real_space_refine on Wed Feb 12 20:31:51 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7try_26103/02_2025/7try_26103.cif Found real_map, /net/cci-nas-00/data/ceres_data/7try_26103/02_2025/7try_26103.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7try_26103/02_2025/7try_26103.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7try_26103/02_2025/7try_26103.map" model { file = "/net/cci-nas-00/data/ceres_data/7try_26103/02_2025/7try_26103.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7try_26103/02_2025/7try_26103.cif" } resolution = 3.7 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= 0.003 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 39 5.16 5 C 5281 2.51 5 N 1491 2.21 5 O 1529 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 13 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 8340 Number of models: 1 Model: "" Number of chains: 6 Chain: "P" Number of atoms: 2031 Number of conformers: 1 Conformer: "" Number of residues, atoms: 325, 2031 Classifications: {'peptide': 325} Incomplete info: {'truncation_to_alanine': 196} Link IDs: {'PTRANS': 9, 'TRANS': 315} Chain breaks: 5 Unresolved non-hydrogen bonds: 746 Unresolved non-hydrogen angles: 967 Unresolved non-hydrogen dihedrals: 628 Unresolved non-hydrogen chiralities: 78 Planarities with less than four sites: {'GLN:plan1': 9, 'HIS:plan': 5, 'TYR:plan': 11, 'ASN:plan1': 9, 'TRP:plan': 4, 'ASP:plan': 5, 'PHE:plan': 16, 'GLU:plan': 14, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 423 Chain: "U" Number of atoms: 233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 39, 233 Classifications: {'peptide': 39} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'PTRANS': 1, 'TRANS': 37} Unresolved non-hydrogen bonds: 91 Unresolved non-hydrogen angles: 117 Unresolved non-hydrogen dihedrals: 69 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 2, 'ASN:plan1': 2, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 50 Chain: "A" Number of atoms: 1642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1642 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 53} Link IDs: {'PTRANS': 5, 'TRANS': 216} Chain breaks: 1 Unresolved non-hydrogen bonds: 200 Unresolved non-hydrogen angles: 249 Unresolved non-hydrogen dihedrals: 161 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'ASP:plan': 8, 'PHE:plan': 1, 'GLU:plan': 12, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 125 Chain: "B" Number of atoms: 2385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2385 Classifications: {'peptide': 338} Incomplete info: {'truncation_to_alanine': 61} Link IDs: {'PTRANS': 5, 'TRANS': 332} Unresolved non-hydrogen bonds: 215 Unresolved non-hydrogen angles: 265 Unresolved non-hydrogen dihedrals: 165 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 6, 'GLU:plan': 7, 'ARG:plan': 6, 'ASN:plan1': 3, 'ASP:plan': 17} Unresolved non-hydrogen planarities: 141 Chain: "G" Number of atoms: 372 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 372 Classifications: {'peptide': 56} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 4, 'TRANS': 51} Unresolved non-hydrogen bonds: 57 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 4, 'ARG:plan': 2, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 32 Chain: "H" Number of atoms: 1677 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1677 Classifications: {'peptide': 231} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 97 Unresolved non-hydrogen angles: 117 Unresolved non-hydrogen dihedrals: 77 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 5, 'GLU:plan': 7, 'ARG:plan': 2, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 63 Time building chain proxies: 5.22, per 1000 atoms: 0.63 Number of scatterers: 8340 At special positions: 0 Unit cell: (105.545, 137.94, 145.255, 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 39 16.00 O 1529 8.00 N 1491 7.00 C 5281 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS P 64 " - pdb=" SG CYS P 98 " distance=2.03 Simple disulfide: pdb=" SG CYS P 184 " - pdb=" SG CYS P 254 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.04 Simple disulfide: pdb=" SG CYS H 159 " - pdb=" SG CYS H 229 " distance=2.04 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: 2.22 Conformation dependent library (CDL) restraints added in 1.0 seconds 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2286 Finding SS restraints... Secondary structure from input PDB file: 32 helices and 15 sheets defined 40.3% alpha, 22.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.04 Creating SS restraints... Processing helix chain 'P' and resid 109 through 141 removed outlier: 3.790A pdb=" N TYR P 113 " --> pdb=" O TYR P 109 " (cutoff:3.500A) Processing helix chain 'P' and resid 146 through 169 Processing helix chain 'P' and resid 173 through 179 Processing helix chain 'P' and resid 181 through 215 Processing helix chain 'P' and resid 215 through 222 removed outlier: 3.843A pdb=" N GLU P 220 " --> pdb=" O THR P 216 " (cutoff:3.500A) Processing helix chain 'P' and resid 223 through 233 removed outlier: 3.708A pdb=" N PHE P 227 " --> pdb=" O ARG P 223 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N PHE P 229 " --> pdb=" O CYS P 225 " (cutoff:3.500A) Processing helix chain 'P' and resid 234 through 250 removed outlier: 3.957A pdb=" N ILE P 238 " --> pdb=" O ILE P 234 " (cutoff:3.500A) Processing helix chain 'P' and resid 265 through 298 Proline residue: P 271 - end of helix removed outlier: 3.505A pdb=" N LEU P 274 " --> pdb=" O GLY P 270 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR P 298 " --> pdb=" O LEU P 294 " (cutoff:3.500A) Processing helix chain 'P' and resid 300 through 319 Proline residue: P 317 - end of helix Processing helix chain 'P' and resid 321 through 326 removed outlier: 4.002A pdb=" N PHE P 326 " --> pdb=" O THR P 322 " (cutoff:3.500A) Processing helix chain 'P' and resid 333 through 361 removed outlier: 4.422A pdb=" N GLY P 352 " --> pdb=" O GLN P 348 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N PHE P 353 " --> pdb=" O SER P 349 " (cutoff:3.500A) Processing helix chain 'P' and resid 363 through 383 Processing helix chain 'U' and resid 5 through 7 No H-bonds generated for 'chain 'U' and resid 5 through 7' Processing helix chain 'U' and resid 8 through 40 Processing helix chain 'A' and resid 13 through 38 Processing helix chain 'A' and resid 47 through 50 Processing helix chain 'A' and resid 51 through 61 removed outlier: 3.955A pdb=" N ILE A 61 " --> pdb=" O LYS A 57 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 221 removed outlier: 4.865A pdb=" N ILE A 217 " --> pdb=" O ARG A 214 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N HIS A 218 " --> pdb=" O LYS A 215 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU A 221 " --> pdb=" O HIS A 218 " (cutoff:3.500A) Processing helix chain 'A' and resid 233 through 237 removed outlier: 4.131A pdb=" N ASP A 236 " --> pdb=" O SER A 233 " (cutoff:3.500A) Processing helix chain 'A' and resid 246 through 260 Processing helix chain 'A' and resid 275 through 286 removed outlier: 3.819A pdb=" N LEU A 284 " --> pdb=" O GLU A 280 " (cutoff:3.500A) Processing helix chain 'A' and resid 301 through 315 Processing helix chain 'A' and resid 335 through 356 Processing helix chain 'B' and resid 4 through 25 Processing helix chain 'B' and resid 29 through 37 removed outlier: 4.032A pdb=" N THR B 34 " --> pdb=" O SER B 31 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N ASN B 35 " --> pdb=" O GLN B 32 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ASN B 36 " --> pdb=" O ILE B 33 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE B 37 " --> pdb=" O THR B 34 " (cutoff:3.500A) Processing helix chain 'G' and resid 8 through 24 Processing helix chain 'G' and resid 29 through 44 Processing helix chain 'G' and resid 45 through 48 Processing helix chain 'H' and resid 28 through 32 Processing helix chain 'H' and resid 53 through 56 removed outlier: 3.962A pdb=" N GLY H 56 " --> pdb=" O SER H 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 53 through 56' Processing helix chain 'H' and resid 87 through 91 Processing helix chain 'H' and resid 220 through 224 removed outlier: 3.569A pdb=" N VAL H 224 " --> pdb=" O ALA H 221 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'P' and resid 62 through 63 removed outlier: 3.631A pdb=" N TYR P 80 " --> pdb=" O ASN P 94 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'P' and resid 67 through 68 Processing sheet with id=AA3, first strand: chain 'A' and resid 190 through 195 removed outlier: 6.434A pdb=" N LEU A 40 " --> pdb=" O ARG A 202 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N VAL A 204 " --> pdb=" O LEU A 40 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N LEU A 42 " --> pdb=" O VAL A 204 " (cutoff:3.500A) removed outlier: 10.708A pdb=" N SER A 225 " --> pdb=" O GLU A 39 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N LYS A 41 " --> pdb=" O SER A 225 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N MET A 227 " --> pdb=" O LYS A 41 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N LEU A 43 " --> pdb=" O MET A 227 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N LEU A 229 " --> pdb=" O LEU A 43 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 45 " --> pdb=" O LEU A 229 " (cutoff:3.500A) removed outlier: 8.554A pdb=" N ALA A 231 " --> pdb=" O LEU A 45 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N ILE A 226 " --> pdb=" O ILE A 270 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N PHE A 272 " --> pdb=" O ILE A 226 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N PHE A 228 " --> pdb=" O PHE A 272 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N ASN A 274 " --> pdb=" O PHE A 228 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N VAL A 230 " --> pdb=" O ASN A 274 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 46 through 52 removed outlier: 7.031A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N PHE B 335 " --> pdb=" O SER B 331 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N SER B 331 " --> pdb=" O PHE B 335 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.839A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 100 through 105 removed outlier: 7.070A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.294A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLY B 116 " --> pdb=" O ILE B 120 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N ILE B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.548A pdb=" N CYS B 166 " --> pdb=" O THR B 179 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N THR B 179 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N LEU B 168 " --> pdb=" O THR B 177 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 187 through 192 removed outlier: 7.010A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ALA B 208 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N THR B 221 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N LEU B 210 " --> pdb=" O ARG B 219 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 229 through 234 removed outlier: 3.730A pdb=" N ALA B 231 " --> pdb=" O GLY B 244 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N CYS B 250 " --> pdb=" O THR B 263 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N THR B 263 " --> pdb=" O CYS B 250 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N LEU B 252 " --> pdb=" O LEU B 261 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLN B 259 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 273 through 278 removed outlier: 6.150A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.291A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'H' and resid 3 through 7 Processing sheet with id=AB3, first strand: chain 'H' and resid 10 through 12 removed outlier: 6.790A pdb=" N MET H 34 " --> pdb=" O TYR H 50 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N TYR H 50 " --> pdb=" O MET H 34 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N TRP H 36 " --> pdb=" O VAL H 48 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 140 through 141 Processing sheet with id=AB5, first strand: chain 'H' and resid 146 through 148 removed outlier: 7.032A pdb=" N LEU H 174 " --> pdb=" O TYR H 190 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N TYR H 190 " --> pdb=" O LEU H 174 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N TRP H 176 " --> pdb=" O LEU H 188 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASN H 194 " --> pdb=" O TYR H 190 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'H' and resid 146 through 148 removed outlier: 4.102A pdb=" N GLN H 231 " --> pdb=" O THR H 238 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N THR H 238 " --> pdb=" O GLN H 231 " (cutoff:3.500A) 490 hydrogen bonds defined for protein. 1377 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: 2.57 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2773 1.34 - 1.47: 2143 1.47 - 1.59: 3537 1.59 - 1.71: 0 1.71 - 1.83: 53 Bond restraints: 8506 Sorted by residual: bond pdb=" C PHE P 236 " pdb=" N PRO P 237 " ideal model delta sigma weight residual 1.336 1.356 -0.020 1.25e-02 6.40e+03 2.50e+00 bond pdb=" C ASP H 74 " pdb=" N PRO H 75 " ideal model delta sigma weight residual 1.336 1.355 -0.019 1.25e-02 6.40e+03 2.41e+00 bond pdb=" C ILE P 234 " pdb=" N PRO P 235 " ideal model delta sigma weight residual 1.336 1.353 -0.018 1.25e-02 6.40e+03 1.98e+00 bond pdb=" CB ASN B 237 " pdb=" CG ASN B 237 " ideal model delta sigma weight residual 1.516 1.548 -0.032 2.50e-02 1.60e+03 1.61e+00 bond pdb=" C ALA H 40 " pdb=" N PRO H 41 " ideal model delta sigma weight residual 1.335 1.352 -0.016 1.36e-02 5.41e+03 1.46e+00 ... (remaining 8501 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.05: 11286 2.05 - 4.10: 310 4.10 - 6.15: 31 6.15 - 8.20: 11 8.20 - 10.25: 1 Bond angle restraints: 11639 Sorted by residual: angle pdb=" N GLY P 270 " pdb=" CA GLY P 270 " pdb=" C GLY P 270 " ideal model delta sigma weight residual 112.34 119.59 -7.25 2.04e+00 2.40e-01 1.26e+01 angle pdb=" N ILE P 234 " pdb=" CA ILE P 234 " pdb=" C ILE P 234 " ideal model delta sigma weight residual 112.35 116.56 -4.21 1.20e+00 6.94e-01 1.23e+01 angle pdb=" C ARG H 191 " pdb=" N MET H 192 " pdb=" CA MET H 192 " ideal model delta sigma weight residual 121.54 127.72 -6.18 1.91e+00 2.74e-01 1.05e+01 angle pdb=" N MET B 262 " pdb=" CA MET B 262 " pdb=" C MET B 262 " ideal model delta sigma weight residual 108.55 113.72 -5.17 1.62e+00 3.81e-01 1.02e+01 angle pdb=" C PHE P 327 " pdb=" N VAL P 328 " pdb=" CA VAL P 328 " ideal model delta sigma weight residual 121.70 127.14 -5.44 1.80e+00 3.09e-01 9.14e+00 ... (remaining 11634 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 9.89: 4606 9.89 - 19.79: 291 19.79 - 29.68: 32 29.68 - 39.57: 16 39.57 - 49.47: 7 Dihedral angle restraints: 4952 sinusoidal: 1433 harmonic: 3519 Sorted by residual: dihedral pdb=" CA CYS P 254 " pdb=" C CYS P 254 " pdb=" N TRP P 255 " pdb=" CA TRP P 255 " ideal model delta harmonic sigma weight residual -180.00 -157.20 -22.80 0 5.00e+00 4.00e-02 2.08e+01 dihedral pdb=" CA HIS H 35 " pdb=" C HIS H 35 " pdb=" N TRP H 36 " pdb=" CA TRP H 36 " ideal model delta harmonic sigma weight residual 180.00 160.35 19.65 0 5.00e+00 4.00e-02 1.54e+01 dihedral pdb=" CA PHE H 32 " pdb=" C PHE H 32 " pdb=" N GLY H 33 " pdb=" CA GLY H 33 " ideal model delta harmonic sigma weight residual 180.00 160.63 19.37 0 5.00e+00 4.00e-02 1.50e+01 ... (remaining 4949 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.045: 961 0.045 - 0.089: 297 0.089 - 0.134: 89 0.134 - 0.179: 27 0.179 - 0.223: 5 Chirality restraints: 1379 Sorted by residual: chirality pdb=" CA ILE H 100 " pdb=" N ILE H 100 " pdb=" C ILE H 100 " pdb=" CB ILE H 100 " both_signs ideal model delta sigma weight residual False 2.43 2.66 -0.22 2.00e-01 2.50e+01 1.25e+00 chirality pdb=" CA PHE P 236 " pdb=" N PHE P 236 " pdb=" C PHE P 236 " pdb=" CB PHE P 236 " both_signs ideal model delta sigma weight residual False 2.51 2.31 0.20 2.00e-01 2.50e+01 9.90e-01 chirality pdb=" CG LEU H 174 " pdb=" CB LEU H 174 " pdb=" CD1 LEU H 174 " pdb=" CD2 LEU H 174 " both_signs ideal model delta sigma weight residual False -2.59 -2.40 -0.19 2.00e-01 2.50e+01 9.43e-01 ... (remaining 1376 not shown) Planarity restraints: 1511 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU P 276 " -0.015 2.00e-02 2.50e+03 2.94e-02 8.67e+00 pdb=" C LEU P 276 " 0.051 2.00e-02 2.50e+03 pdb=" O LEU P 276 " -0.019 2.00e-02 2.50e+03 pdb=" N LEU P 277 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE P 159 " -0.014 2.00e-02 2.50e+03 2.11e-02 7.76e+00 pdb=" CG PHE P 159 " 0.048 2.00e-02 2.50e+03 pdb=" CD1 PHE P 159 " -0.015 2.00e-02 2.50e+03 pdb=" CD2 PHE P 159 " -0.019 2.00e-02 2.50e+03 pdb=" CE1 PHE P 159 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 PHE P 159 " 0.002 2.00e-02 2.50e+03 pdb=" CZ PHE P 159 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG P 288 " -0.014 2.00e-02 2.50e+03 2.76e-02 7.59e+00 pdb=" C ARG P 288 " 0.048 2.00e-02 2.50e+03 pdb=" O ARG P 288 " -0.018 2.00e-02 2.50e+03 pdb=" N ILE P 289 " -0.016 2.00e-02 2.50e+03 ... (remaining 1508 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 1680 2.79 - 3.32: 7543 3.32 - 3.84: 13538 3.84 - 4.37: 14606 4.37 - 4.90: 26214 Nonbonded interactions: 63581 Sorted by model distance: nonbonded pdb=" OG SER B 245 " pdb=" OD1 ASP B 247 " model vdw 2.261 3.040 nonbonded pdb=" OG SER B 161 " pdb=" OD1 ASP B 163 " model vdw 2.321 3.040 nonbonded pdb=" NZ LYS A 215 " pdb=" OD1 ASN B 230 " model vdw 2.350 3.120 nonbonded pdb=" NH2 ARG P 376 " pdb=" O HIS B 311 " model vdw 2.358 3.120 nonbonded pdb=" O ILE B 123 " pdb=" OG SER B 136 " model vdw 2.362 3.040 ... (remaining 63576 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 group one per residue 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: 0.520 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: 0.370 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 22.340 Find NCS groups from input model: 0.100 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.010 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.840 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.380 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7406 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 8506 Z= 0.248 Angle : 0.803 10.254 11639 Z= 0.487 Chirality : 0.050 0.223 1379 Planarity : 0.006 0.042 1511 Dihedral : 7.340 42.297 2654 Min Nonbonded Distance : 2.261 Molprobity Statistics. All-atom Clashscore : 3.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 0.00 % Allowed : 0.44 % Favored : 99.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: 1.03 (0.23), residues: 1185 helix: 1.35 (0.22), residues: 420 sheet: 0.61 (0.29), residues: 270 loop : 0.29 (0.29), residues: 495 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP B 169 HIS 0.014 0.003 HIS P 152 PHE 0.048 0.003 PHE P 159 TYR 0.019 0.002 TYR A 356 ARG 0.006 0.000 ARG H 202 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 366 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 366 time to evaluate : 0.889 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 305 TYR cc_start: 0.5770 (m-10) cc_final: 0.4705 (t80) REVERT: P 312 THR cc_start: 0.9161 (m) cc_final: 0.8859 (t) REVERT: B 52 ARG cc_start: 0.7700 (mtt90) cc_final: 0.7468 (ptp-110) REVERT: B 146 LEU cc_start: 0.8681 (tp) cc_final: 0.8169 (mp) REVERT: B 188 MET cc_start: 0.7922 (mmm) cc_final: 0.7550 (mmm) REVERT: B 241 PHE cc_start: 0.8381 (p90) cc_final: 0.8053 (p90) REVERT: G 22 GLU cc_start: 0.7303 (mt-10) cc_final: 0.7046 (mt-10) REVERT: H 81 LEU cc_start: 0.8327 (tp) cc_final: 0.8060 (tp) REVERT: H 174 LEU cc_start: 0.8449 (tp) cc_final: 0.7563 (tp) REVERT: H 178 LEU cc_start: 0.8722 (tp) cc_final: 0.8407 (tt) outliers start: 0 outliers final: 0 residues processed: 366 average time/residue: 0.2310 time to fit residues: 111.3095 Evaluate side-chains 198 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 198 time to evaluate : 0.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 99 optimal weight: 7.9990 chunk 89 optimal weight: 6.9990 chunk 49 optimal weight: 0.8980 chunk 30 optimal weight: 10.0000 chunk 60 optimal weight: 0.9980 chunk 47 optimal weight: 0.9990 chunk 92 optimal weight: 8.9990 chunk 35 optimal weight: 10.0000 chunk 56 optimal weight: 0.4980 chunk 68 optimal weight: 7.9990 chunk 107 optimal weight: 2.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 124 HIS P 152 HIS P 170 GLN ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 218 HIS A 352 ASN B 32 GLN B 91 HIS B 183 HIS H 142 GLN H 231 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3820 r_free = 0.3820 target = 0.095053 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.079815 restraints weight = 30251.240| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3562 r_free = 0.3562 target = 0.082360 restraints weight = 14113.603| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.084000 restraints weight = 8498.157| |-----------------------------------------------------------------------------| r_work (final): 0.3588 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7625 moved from start: 0.3200 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8506 Z= 0.207 Angle : 0.605 9.961 11639 Z= 0.322 Chirality : 0.044 0.203 1379 Planarity : 0.004 0.052 1511 Dihedral : 4.232 30.473 1284 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 10.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.27 % Favored : 98.73 % Rotamer: Outliers : 4.14 % Allowed : 16.72 % Favored : 79.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: 1.86 (0.24), residues: 1185 helix: 2.66 (0.23), residues: 426 sheet: 0.77 (0.31), residues: 259 loop : 0.30 (0.28), residues: 500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP P 201 HIS 0.005 0.001 HIS B 183 PHE 0.021 0.002 PHE A 55 TYR 0.016 0.002 TYR B 289 ARG 0.007 0.001 ARG A 306 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 203 time to evaluate : 0.942 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 151 ILE cc_start: 0.8674 (mt) cc_final: 0.8103 (tp) REVERT: P 154 ASN cc_start: 0.9211 (m-40) cc_final: 0.8975 (m-40) REVERT: P 305 TYR cc_start: 0.5889 (m-10) cc_final: 0.4691 (t80) REVERT: P 312 THR cc_start: 0.9289 (m) cc_final: 0.8943 (t) REVERT: A 24 MET cc_start: 0.8080 (tmm) cc_final: 0.7720 (tmm) REVERT: A 274 ASN cc_start: 0.8374 (OUTLIER) cc_final: 0.7888 (p0) REVERT: A 312 MET cc_start: 0.7907 (tmm) cc_final: 0.7638 (tmm) REVERT: B 52 ARG cc_start: 0.7941 (mtt90) cc_final: 0.7692 (ptp-110) REVERT: B 135 VAL cc_start: 0.8825 (OUTLIER) cc_final: 0.8560 (t) REVERT: B 146 LEU cc_start: 0.8590 (tp) cc_final: 0.8164 (mp) REVERT: B 241 PHE cc_start: 0.8919 (p90) cc_final: 0.8324 (p90) REVERT: B 289 TYR cc_start: 0.8251 (m-80) cc_final: 0.7903 (m-80) REVERT: B 297 TRP cc_start: 0.7844 (m100) cc_final: 0.7585 (m100) REVERT: G 15 LEU cc_start: 0.9176 (mt) cc_final: 0.8952 (mt) outliers start: 28 outliers final: 18 residues processed: 223 average time/residue: 0.1754 time to fit residues: 55.3945 Evaluate side-chains 203 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 183 time to evaluate : 0.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 286 ILE Chi-restraints excluded: chain P residue 328 VAL Chi-restraints excluded: chain P residue 376 ARG Chi-restraints excluded: chain A residue 239 LEU Chi-restraints excluded: chain A residue 274 ASN Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 225 HIS Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 265 SER Chi-restraints excluded: chain G residue 50 LEU Chi-restraints excluded: chain H residue 119 VAL Chi-restraints excluded: chain H residue 141 THR Chi-restraints excluded: chain H residue 189 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 92 optimal weight: 20.0000 chunk 2 optimal weight: 1.9990 chunk 82 optimal weight: 1.9990 chunk 96 optimal weight: 0.9990 chunk 110 optimal weight: 3.9990 chunk 98 optimal weight: 10.0000 chunk 95 optimal weight: 9.9990 chunk 112 optimal weight: 3.9990 chunk 45 optimal weight: 0.7980 chunk 27 optimal weight: 8.9990 chunk 13 optimal weight: 10.0000 overall best weight: 1.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 303 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3888 r_free = 0.3888 target = 0.094843 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.079468 restraints weight = 31064.524| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3630 r_free = 0.3630 target = 0.082108 restraints weight = 14154.392| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3664 r_free = 0.3664 target = 0.083806 restraints weight = 8450.813| |-----------------------------------------------------------------------------| r_work (final): 0.3647 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7744 moved from start: 0.3959 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8506 Z= 0.226 Angle : 0.560 7.993 11639 Z= 0.296 Chirality : 0.043 0.201 1379 Planarity : 0.004 0.041 1511 Dihedral : 4.003 21.958 1284 Min Nonbonded Distance : 2.556 Molprobity Statistics. All-atom Clashscore : 10.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.77 % Favored : 98.23 % Rotamer: Outliers : 4.44 % Allowed : 17.75 % Favored : 77.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: 2.03 (0.24), residues: 1185 helix: 2.95 (0.23), residues: 423 sheet: 0.76 (0.32), residues: 259 loop : 0.33 (0.29), residues: 503 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP P 201 HIS 0.004 0.001 HIS B 54 PHE 0.025 0.002 PHE A 55 TYR 0.014 0.002 TYR H 190 ARG 0.007 0.001 ARG U 27 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 201 time to evaluate : 0.950 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 151 ILE cc_start: 0.8726 (mt) cc_final: 0.8420 (tp) REVERT: P 154 ASN cc_start: 0.8932 (m-40) cc_final: 0.8719 (t0) REVERT: P 159 PHE cc_start: 0.8863 (m-10) cc_final: 0.8604 (m-10) REVERT: P 201 TRP cc_start: 0.6978 (m100) cc_final: 0.6452 (m100) REVERT: P 305 TYR cc_start: 0.5973 (m-10) cc_final: 0.4852 (t80) REVERT: P 312 THR cc_start: 0.9347 (m) cc_final: 0.9002 (t) REVERT: A 24 MET cc_start: 0.7989 (tmm) cc_final: 0.7627 (tmm) REVERT: A 41 LYS cc_start: 0.7711 (mppt) cc_final: 0.7441 (mppt) REVERT: A 189 ILE cc_start: 0.7820 (OUTLIER) cc_final: 0.7593 (tp) REVERT: A 215 LYS cc_start: 0.9236 (mmmm) cc_final: 0.8961 (mmmm) REVERT: A 266 ASN cc_start: 0.7957 (t0) cc_final: 0.7680 (t0) REVERT: A 312 MET cc_start: 0.7805 (tmm) cc_final: 0.7471 (tmm) REVERT: B 135 VAL cc_start: 0.8903 (OUTLIER) cc_final: 0.8676 (t) REVERT: B 297 TRP cc_start: 0.8024 (m100) cc_final: 0.7740 (m100) REVERT: G 11 GLN cc_start: 0.8901 (tp-100) cc_final: 0.8511 (tp-100) REVERT: G 15 LEU cc_start: 0.9126 (mt) cc_final: 0.8412 (mt) REVERT: H 229 CYS cc_start: 0.5234 (p) cc_final: 0.5019 (p) outliers start: 30 outliers final: 21 residues processed: 224 average time/residue: 0.1855 time to fit residues: 58.4577 Evaluate side-chains 206 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 183 time to evaluate : 0.971 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 124 HIS Chi-restraints excluded: chain P residue 322 THR Chi-restraints excluded: chain P residue 376 ARG Chi-restraints excluded: chain A residue 189 ILE Chi-restraints excluded: chain A residue 217 ILE Chi-restraints excluded: chain A residue 239 LEU Chi-restraints excluded: chain A residue 274 ASN Chi-restraints excluded: chain A residue 303 GLN Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 100 VAL Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 225 HIS Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 189 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 106 optimal weight: 8.9990 chunk 41 optimal weight: 9.9990 chunk 113 optimal weight: 9.9990 chunk 22 optimal weight: 9.9990 chunk 99 optimal weight: 8.9990 chunk 36 optimal weight: 6.9990 chunk 60 optimal weight: 10.0000 chunk 45 optimal weight: 8.9990 chunk 49 optimal weight: 0.8980 chunk 98 optimal weight: 3.9990 chunk 34 optimal weight: 9.9990 overall best weight: 5.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 237 GLN A 303 GLN G 11 GLN ** H 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.083433 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3247 r_free = 0.3247 target = 0.067557 restraints weight = 31292.948| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.069789 restraints weight = 14421.608| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.071256 restraints weight = 8800.594| |-----------------------------------------------------------------------------| r_work (final): 0.3328 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7934 moved from start: 0.5422 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.058 8506 Z= 0.539 Angle : 0.726 7.841 11639 Z= 0.398 Chirality : 0.049 0.262 1379 Planarity : 0.005 0.047 1511 Dihedral : 4.779 23.563 1284 Min Nonbonded Distance : 2.497 Molprobity Statistics. All-atom Clashscore : 16.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 6.21 % Allowed : 18.34 % Favored : 75.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: 1.27 (0.24), residues: 1185 helix: 2.18 (0.23), residues: 434 sheet: 0.33 (0.32), residues: 254 loop : -0.00 (0.29), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.004 TRP P 232 HIS 0.005 0.002 HIS B 142 PHE 0.023 0.003 PHE H 32 TYR 0.019 0.003 TYR H 59 ARG 0.014 0.001 ARG B 52 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 180 time to evaluate : 0.973 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 312 THR cc_start: 0.9384 (m) cc_final: 0.9115 (t) REVERT: A 24 MET cc_start: 0.8174 (tmm) cc_final: 0.7735 (tmm) REVERT: A 41 LYS cc_start: 0.8033 (mppt) cc_final: 0.7688 (mppt) REVERT: A 312 MET cc_start: 0.8135 (tmm) cc_final: 0.7594 (tmm) REVERT: B 85 TYR cc_start: 0.9111 (m-10) cc_final: 0.8388 (m-10) REVERT: B 135 VAL cc_start: 0.9434 (OUTLIER) cc_final: 0.9187 (t) REVERT: B 138 GLU cc_start: 0.8451 (mp0) cc_final: 0.8232 (mp0) REVERT: G 11 GLN cc_start: 0.9013 (tp40) cc_final: 0.8811 (tp-100) REVERT: G 15 LEU cc_start: 0.9233 (mt) cc_final: 0.8970 (mt) REVERT: H 227 TYR cc_start: 0.9073 (m-10) cc_final: 0.8811 (m-10) REVERT: H 229 CYS cc_start: 0.5254 (p) cc_final: 0.4634 (p) outliers start: 42 outliers final: 28 residues processed: 208 average time/residue: 0.1732 time to fit residues: 51.8005 Evaluate side-chains 183 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 154 time to evaluate : 0.999 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 111 LEU Chi-restraints excluded: chain P residue 124 HIS Chi-restraints excluded: chain P residue 283 LEU Chi-restraints excluded: chain P residue 322 THR Chi-restraints excluded: chain P residue 328 VAL Chi-restraints excluded: chain P residue 376 ARG Chi-restraints excluded: chain A residue 28 GLN Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 217 ILE Chi-restraints excluded: chain A residue 274 ASN Chi-restraints excluded: chain A residue 277 ASP Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 79 LEU Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 100 VAL Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 225 HIS Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 250 CYS Chi-restraints excluded: chain B residue 296 VAL Chi-restraints excluded: chain G residue 16 VAL Chi-restraints excluded: chain G residue 51 LEU Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 189 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 111 optimal weight: 4.9990 chunk 15 optimal weight: 9.9990 chunk 41 optimal weight: 2.9990 chunk 0 optimal weight: 30.0000 chunk 87 optimal weight: 6.9990 chunk 117 optimal weight: 5.9990 chunk 67 optimal weight: 0.9980 chunk 107 optimal weight: 0.8980 chunk 34 optimal weight: 9.9990 chunk 1 optimal weight: 0.0970 chunk 18 optimal weight: 2.9990 overall best weight: 1.5982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3683 r_free = 0.3683 target = 0.087652 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.072654 restraints weight = 29768.886| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3418 r_free = 0.3418 target = 0.074920 restraints weight = 13606.768| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.076410 restraints weight = 8155.249| |-----------------------------------------------------------------------------| r_work (final): 0.3428 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7829 moved from start: 0.5396 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 8506 Z= 0.213 Angle : 0.581 7.806 11639 Z= 0.303 Chirality : 0.044 0.213 1379 Planarity : 0.003 0.039 1511 Dihedral : 4.273 19.175 1284 Min Nonbonded Distance : 2.561 Molprobity Statistics. All-atom Clashscore : 11.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 3.99 % Allowed : 22.49 % Favored : 73.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: 1.58 (0.25), residues: 1185 helix: 2.69 (0.24), residues: 425 sheet: 0.25 (0.33), residues: 255 loop : 0.11 (0.29), residues: 505 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP P 232 HIS 0.004 0.001 HIS B 54 PHE 0.016 0.002 PHE A 255 TYR 0.020 0.002 TYR A 356 ARG 0.005 0.001 ARG U 27 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 223 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 196 time to evaluate : 0.980 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 312 THR cc_start: 0.9366 (m) cc_final: 0.9101 (t) REVERT: A 24 MET cc_start: 0.8069 (tmm) cc_final: 0.7609 (tmm) REVERT: A 41 LYS cc_start: 0.7998 (mppt) cc_final: 0.7631 (mppt) REVERT: A 215 LYS cc_start: 0.9214 (mmmm) cc_final: 0.9009 (mmmm) REVERT: A 312 MET cc_start: 0.7939 (tmm) cc_final: 0.7443 (tmm) REVERT: B 85 TYR cc_start: 0.9071 (m-10) cc_final: 0.8255 (m-80) REVERT: G 11 GLN cc_start: 0.9037 (tp40) cc_final: 0.8648 (tp-100) REVERT: G 15 LEU cc_start: 0.9298 (mt) cc_final: 0.8679 (mt) REVERT: H 111 TRP cc_start: 0.8588 (m-10) cc_final: 0.7873 (m-10) REVERT: H 229 CYS cc_start: 0.5109 (p) cc_final: 0.4530 (p) outliers start: 27 outliers final: 19 residues processed: 213 average time/residue: 0.1848 time to fit residues: 55.8047 Evaluate side-chains 194 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 175 time to evaluate : 0.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 111 LEU Chi-restraints excluded: chain P residue 124 HIS Chi-restraints excluded: chain P residue 283 LEU Chi-restraints excluded: chain P residue 322 THR Chi-restraints excluded: chain P residue 376 ARG Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 274 ASN Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 225 HIS Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 250 CYS Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain G residue 51 LEU Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 189 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 96 optimal weight: 20.0000 chunk 80 optimal weight: 3.9990 chunk 20 optimal weight: 7.9990 chunk 59 optimal weight: 8.9990 chunk 7 optimal weight: 10.0000 chunk 61 optimal weight: 0.0770 chunk 25 optimal weight: 9.9990 chunk 15 optimal weight: 10.0000 chunk 1 optimal weight: 10.0000 chunk 86 optimal weight: 6.9990 chunk 111 optimal weight: 10.0000 overall best weight: 5.6146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 303 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3693 r_free = 0.3693 target = 0.085185 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3342 r_free = 0.3342 target = 0.069271 restraints weight = 31089.843| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.071565 restraints weight = 14424.020| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.073075 restraints weight = 8870.674| |-----------------------------------------------------------------------------| r_work (final): 0.3413 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8001 moved from start: 0.6181 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.052 8506 Z= 0.506 Angle : 0.715 8.625 11639 Z= 0.381 Chirality : 0.047 0.233 1379 Planarity : 0.005 0.045 1511 Dihedral : 4.780 21.213 1284 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 16.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.88 % Favored : 96.12 % Rotamer: Outliers : 5.92 % Allowed : 21.30 % Favored : 72.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: 0.92 (0.25), residues: 1185 helix: 2.11 (0.24), residues: 436 sheet: -0.14 (0.32), residues: 261 loop : -0.26 (0.29), residues: 488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.003 TRP P 232 HIS 0.006 0.002 HIS B 142 PHE 0.020 0.002 PHE H 32 TYR 0.022 0.003 TYR B 124 ARG 0.004 0.001 ARG B 68 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 164 time to evaluate : 1.032 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 312 THR cc_start: 0.9379 (m) cc_final: 0.9135 (t) REVERT: A 24 MET cc_start: 0.7978 (tmm) cc_final: 0.7561 (tmm) REVERT: A 41 LYS cc_start: 0.8097 (mppt) cc_final: 0.7730 (mppt) REVERT: A 312 MET cc_start: 0.7949 (tmm) cc_final: 0.7329 (tmm) REVERT: B 85 TYR cc_start: 0.9034 (m-10) cc_final: 0.8380 (m-10) REVERT: B 270 ILE cc_start: 0.9079 (OUTLIER) cc_final: 0.8839 (tp) REVERT: G 15 LEU cc_start: 0.9280 (mt) cc_final: 0.8962 (mt) REVERT: H 34 MET cc_start: 0.8728 (mmm) cc_final: 0.8518 (mmm) REVERT: H 111 TRP cc_start: 0.8553 (m-10) cc_final: 0.8028 (m-10) REVERT: H 171 ASN cc_start: 0.8033 (OUTLIER) cc_final: 0.7658 (p0) outliers start: 40 outliers final: 29 residues processed: 190 average time/residue: 0.1869 time to fit residues: 50.5761 Evaluate side-chains 184 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 153 time to evaluate : 0.910 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 111 LEU Chi-restraints excluded: chain P residue 124 HIS Chi-restraints excluded: chain P residue 283 LEU Chi-restraints excluded: chain P residue 322 THR Chi-restraints excluded: chain P residue 328 VAL Chi-restraints excluded: chain P residue 376 ARG Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 217 ILE Chi-restraints excluded: chain A residue 247 ARG Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 274 ASN Chi-restraints excluded: chain A residue 277 ASP Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 79 LEU Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 192 LEU Chi-restraints excluded: chain B residue 225 HIS Chi-restraints excluded: chain B residue 229 ILE Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain G residue 51 LEU Chi-restraints excluded: chain G residue 57 SER Chi-restraints excluded: chain H residue 138 ILE Chi-restraints excluded: chain H residue 171 ASN Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 223 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 17 optimal weight: 9.9990 chunk 10 optimal weight: 0.9990 chunk 34 optimal weight: 8.9990 chunk 63 optimal weight: 0.9990 chunk 30 optimal weight: 3.9990 chunk 24 optimal weight: 50.0000 chunk 43 optimal weight: 0.8980 chunk 45 optimal weight: 7.9990 chunk 108 optimal weight: 0.0170 chunk 51 optimal weight: 6.9990 chunk 0 optimal weight: 30.0000 overall best weight: 1.3824 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 198 ASN ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 303 GLN B 183 HIS H 77 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.088375 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.072879 restraints weight = 30623.144| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3472 r_free = 0.3472 target = 0.075261 restraints weight = 14129.575| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3503 r_free = 0.3503 target = 0.076780 restraints weight = 8606.773| |-----------------------------------------------------------------------------| r_work (final): 0.3499 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7900 moved from start: 0.6123 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 8506 Z= 0.207 Angle : 0.616 9.079 11639 Z= 0.314 Chirality : 0.044 0.190 1379 Planarity : 0.006 0.210 1511 Dihedral : 4.394 24.790 1284 Min Nonbonded Distance : 2.377 Molprobity Statistics. All-atom Clashscore : 11.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 4.88 % Allowed : 23.96 % Favored : 71.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.25), residues: 1185 helix: 2.62 (0.24), residues: 430 sheet: 0.04 (0.33), residues: 256 loop : -0.00 (0.30), residues: 499 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 169 HIS 0.003 0.001 HIS B 54 PHE 0.014 0.001 PHE A 255 TYR 0.017 0.002 TYR B 124 ARG 0.007 0.001 ARG A 300 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 181 time to evaluate : 0.955 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 312 THR cc_start: 0.9278 (m) cc_final: 0.9036 (t) REVERT: A 41 LYS cc_start: 0.8076 (mppt) cc_final: 0.7746 (mppt) REVERT: A 245 GLU cc_start: 0.8243 (pt0) cc_final: 0.8010 (pm20) REVERT: A 312 MET cc_start: 0.7826 (tmm) cc_final: 0.7292 (tmm) REVERT: B 85 TYR cc_start: 0.8957 (m-10) cc_final: 0.8213 (m-10) REVERT: B 291 ASP cc_start: 0.8412 (m-30) cc_final: 0.7844 (m-30) REVERT: B 332 TRP cc_start: 0.8175 (m-10) cc_final: 0.7652 (m-10) REVERT: G 11 GLN cc_start: 0.9038 (tp-100) cc_final: 0.8492 (tp-100) REVERT: G 15 LEU cc_start: 0.9233 (mt) cc_final: 0.8732 (mt) REVERT: H 111 TRP cc_start: 0.8392 (m-10) cc_final: 0.7990 (m-10) REVERT: H 188 LEU cc_start: 0.9019 (mt) cc_final: 0.8439 (pp) outliers start: 33 outliers final: 22 residues processed: 204 average time/residue: 0.1938 time to fit residues: 55.9089 Evaluate side-chains 186 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 164 time to evaluate : 1.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 111 LEU Chi-restraints excluded: chain P residue 124 HIS Chi-restraints excluded: chain P residue 283 LEU Chi-restraints excluded: chain P residue 322 THR Chi-restraints excluded: chain P residue 328 VAL Chi-restraints excluded: chain P residue 376 ARG Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 274 ASN Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 79 LEU Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 157 ILE Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain G residue 51 LEU Chi-restraints excluded: chain H residue 77 ASN Chi-restraints excluded: chain H residue 138 ILE Chi-restraints excluded: chain H residue 178 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 29 optimal weight: 9.9990 chunk 2 optimal weight: 6.9990 chunk 68 optimal weight: 0.9990 chunk 97 optimal weight: 6.9990 chunk 47 optimal weight: 2.9990 chunk 12 optimal weight: 7.9990 chunk 91 optimal weight: 10.0000 chunk 94 optimal weight: 0.0470 chunk 66 optimal weight: 1.9990 chunk 34 optimal weight: 3.9990 chunk 50 optimal weight: 0.2980 overall best weight: 1.2684 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 183 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3768 r_free = 0.3768 target = 0.089206 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3446 r_free = 0.3446 target = 0.073785 restraints weight = 30566.925| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3496 r_free = 0.3496 target = 0.076197 restraints weight = 13970.263| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3528 r_free = 0.3528 target = 0.077764 restraints weight = 8459.219| |-----------------------------------------------------------------------------| r_work (final): 0.3514 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7882 moved from start: 0.6157 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 8506 Z= 0.201 Angle : 0.617 11.240 11639 Z= 0.311 Chirality : 0.044 0.185 1379 Planarity : 0.005 0.129 1511 Dihedral : 4.184 20.399 1284 Min Nonbonded Distance : 2.525 Molprobity Statistics. All-atom Clashscore : 11.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 3.70 % Allowed : 26.63 % Favored : 69.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.26), residues: 1185 helix: 2.77 (0.24), residues: 430 sheet: 0.03 (0.33), residues: 264 loop : 0.02 (0.30), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP B 169 HIS 0.004 0.001 HIS B 54 PHE 0.013 0.001 PHE A 255 TYR 0.018 0.002 TYR P 359 ARG 0.010 0.001 ARG H 202 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 203 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 178 time to evaluate : 0.955 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 312 THR cc_start: 0.9270 (m) cc_final: 0.9042 (t) REVERT: A 41 LYS cc_start: 0.8120 (mppt) cc_final: 0.7807 (mppt) REVERT: A 191 GLU cc_start: 0.8194 (mm-30) cc_final: 0.7850 (mm-30) REVERT: A 225 SER cc_start: 0.9007 (p) cc_final: 0.8642 (t) REVERT: A 312 MET cc_start: 0.7790 (tmm) cc_final: 0.7259 (tmm) REVERT: B 85 TYR cc_start: 0.8933 (m-10) cc_final: 0.8213 (m-10) REVERT: B 291 ASP cc_start: 0.8365 (m-30) cc_final: 0.7834 (m-30) REVERT: G 11 GLN cc_start: 0.9092 (tp-100) cc_final: 0.8705 (tp-100) REVERT: G 15 LEU cc_start: 0.9256 (mt) cc_final: 0.8728 (mt) REVERT: G 18 GLN cc_start: 0.8825 (mm-40) cc_final: 0.8482 (mm110) REVERT: H 111 TRP cc_start: 0.8399 (m-10) cc_final: 0.8177 (m-10) outliers start: 25 outliers final: 18 residues processed: 194 average time/residue: 0.1762 time to fit residues: 48.7134 Evaluate side-chains 185 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 167 time to evaluate : 0.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 111 LEU Chi-restraints excluded: chain P residue 124 HIS Chi-restraints excluded: chain P residue 322 THR Chi-restraints excluded: chain P residue 328 VAL Chi-restraints excluded: chain P residue 376 ARG Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 217 ILE Chi-restraints excluded: chain A residue 247 ARG Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 274 ASN Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain G residue 51 LEU Chi-restraints excluded: chain H residue 178 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 108 optimal weight: 0.0770 chunk 74 optimal weight: 0.8980 chunk 100 optimal weight: 4.9990 chunk 47 optimal weight: 1.9990 chunk 93 optimal weight: 10.0000 chunk 91 optimal weight: 5.9990 chunk 32 optimal weight: 3.9990 chunk 50 optimal weight: 6.9990 chunk 81 optimal weight: 2.9990 chunk 51 optimal weight: 0.9990 chunk 12 optimal weight: 4.9990 overall best weight: 1.3944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 303 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3777 r_free = 0.3777 target = 0.089462 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3454 r_free = 0.3454 target = 0.073909 restraints weight = 30806.189| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3504 r_free = 0.3504 target = 0.076353 restraints weight = 14058.288| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.077931 restraints weight = 8474.982| |-----------------------------------------------------------------------------| r_work (final): 0.3524 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7879 moved from start: 0.6265 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 8506 Z= 0.210 Angle : 0.639 12.011 11639 Z= 0.322 Chirality : 0.044 0.175 1379 Planarity : 0.004 0.096 1511 Dihedral : 4.220 35.436 1284 Min Nonbonded Distance : 2.501 Molprobity Statistics. All-atom Clashscore : 10.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 3.25 % Allowed : 27.51 % Favored : 69.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: 1.55 (0.26), residues: 1185 helix: 2.82 (0.24), residues: 429 sheet: -0.04 (0.33), residues: 269 loop : 0.09 (0.30), residues: 487 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP P 255 HIS 0.003 0.001 HIS B 54 PHE 0.015 0.001 PHE B 253 TYR 0.014 0.002 TYR P 359 ARG 0.007 0.001 ARG H 202 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 178 time to evaluate : 0.935 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 154 ASN cc_start: 0.9012 (m-40) cc_final: 0.8504 (t0) REVERT: P 312 THR cc_start: 0.9276 (m) cc_final: 0.9043 (t) REVERT: A 41 LYS cc_start: 0.8152 (mppt) cc_final: 0.7876 (mppt) REVERT: A 215 LYS cc_start: 0.8977 (mmmm) cc_final: 0.8660 (tptm) REVERT: A 225 SER cc_start: 0.8965 (p) cc_final: 0.8732 (t) REVERT: A 312 MET cc_start: 0.7800 (tmm) cc_final: 0.7258 (tmm) REVERT: B 85 TYR cc_start: 0.8922 (m-10) cc_final: 0.8199 (m-10) REVERT: B 291 ASP cc_start: 0.8467 (m-30) cc_final: 0.7907 (m-30) REVERT: G 11 GLN cc_start: 0.9101 (tp-100) cc_final: 0.8740 (tp-100) REVERT: G 15 LEU cc_start: 0.9268 (mt) cc_final: 0.8724 (mt) REVERT: H 98 ARG cc_start: 0.8833 (ptt90) cc_final: 0.8257 (ptt-90) outliers start: 22 outliers final: 19 residues processed: 194 average time/residue: 0.1683 time to fit residues: 46.6631 Evaluate side-chains 188 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 169 time to evaluate : 1.009 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 124 HIS Chi-restraints excluded: chain P residue 322 THR Chi-restraints excluded: chain P residue 328 VAL Chi-restraints excluded: chain P residue 376 ARG Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 247 ARG Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 274 ASN Chi-restraints excluded: chain A residue 277 ASP Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain G residue 51 LEU Chi-restraints excluded: chain H residue 159 CYS Chi-restraints excluded: chain H residue 178 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 108 optimal weight: 0.8980 chunk 37 optimal weight: 2.9990 chunk 45 optimal weight: 20.0000 chunk 53 optimal weight: 4.9990 chunk 55 optimal weight: 3.9990 chunk 42 optimal weight: 0.0980 chunk 18 optimal weight: 1.9990 chunk 9 optimal weight: 4.9990 chunk 41 optimal weight: 0.9980 chunk 30 optimal weight: 9.9990 chunk 46 optimal weight: 9.9990 overall best weight: 1.3984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3780 r_free = 0.3780 target = 0.089868 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.074217 restraints weight = 30613.723| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3505 r_free = 0.3505 target = 0.076661 restraints weight = 13925.619| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3538 r_free = 0.3538 target = 0.078263 restraints weight = 8375.606| |-----------------------------------------------------------------------------| r_work (final): 0.3525 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7885 moved from start: 0.6322 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 8506 Z= 0.210 Angle : 0.647 12.472 11639 Z= 0.325 Chirality : 0.044 0.171 1379 Planarity : 0.004 0.077 1511 Dihedral : 4.216 40.383 1284 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 11.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.62 % Favored : 97.38 % Rotamer: Outliers : 3.11 % Allowed : 28.11 % Favored : 68.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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 (0.26), residues: 1185 helix: 2.82 (0.24), residues: 429 sheet: -0.00 (0.33), residues: 264 loop : 0.04 (0.30), residues: 492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP H 111 HIS 0.004 0.001 HIS B 183 PHE 0.012 0.001 PHE A 255 TYR 0.015 0.002 TYR B 124 ARG 0.006 0.000 ARG H 202 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2370 Ramachandran restraints generated. 1185 Oldfield, 0 Emsley, 1185 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 202 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 181 time to evaluate : 0.935 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: P 312 THR cc_start: 0.9286 (m) cc_final: 0.9055 (t) REVERT: A 312 MET cc_start: 0.7792 (tmm) cc_final: 0.7249 (tmm) REVERT: B 85 TYR cc_start: 0.8884 (m-10) cc_final: 0.8203 (m-10) REVERT: B 270 ILE cc_start: 0.9031 (OUTLIER) cc_final: 0.8799 (tp) REVERT: B 291 ASP cc_start: 0.8464 (m-30) cc_final: 0.7943 (m-30) REVERT: G 11 GLN cc_start: 0.9099 (tp-100) cc_final: 0.8732 (tp-100) REVERT: G 15 LEU cc_start: 0.9289 (mt) cc_final: 0.8734 (mt) REVERT: H 98 ARG cc_start: 0.8852 (ptt90) cc_final: 0.8323 (ptt180) outliers start: 21 outliers final: 17 residues processed: 194 average time/residue: 0.1719 time to fit residues: 47.8461 Evaluate side-chains 189 residues out of total 1061 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 171 time to evaluate : 1.018 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 124 HIS Chi-restraints excluded: chain P residue 322 THR Chi-restraints excluded: chain P residue 328 VAL Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 247 ARG Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 274 ASN Chi-restraints excluded: chain A residue 277 ASP Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain B residue 96 ARG Chi-restraints excluded: chain B residue 158 VAL Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain G residue 51 LEU Chi-restraints excluded: chain H residue 178 LEU Chi-restraints excluded: chain H residue 214 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 118 random chunks: chunk 60 optimal weight: 10.0000 chunk 96 optimal weight: 0.0570 chunk 12 optimal weight: 20.0000 chunk 24 optimal weight: 40.0000 chunk 27 optimal weight: 9.9990 chunk 54 optimal weight: 9.9990 chunk 7 optimal weight: 9.9990 chunk 102 optimal weight: 0.0020 chunk 9 optimal weight: 7.9990 chunk 68 optimal weight: 0.0970 chunk 77 optimal weight: 8.9990 overall best weight: 3.4308 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** P 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 303 GLN H 77 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.087231 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3388 r_free = 0.3388 target = 0.071300 restraints weight = 31172.577| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3438 r_free = 0.3438 target = 0.073686 restraints weight = 14303.733| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.075231 restraints weight = 8717.315| |-----------------------------------------------------------------------------| r_work (final): 0.3462 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7955 moved from start: 0.6597 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 8506 Z= 0.349 Angle : 0.690 11.787 11639 Z= 0.355 Chirality : 0.046 0.233 1379 Planarity : 0.004 0.065 1511 Dihedral : 4.408 34.531 1284 Min Nonbonded Distance : 2.348 Molprobity Statistics. All-atom Clashscore : 15.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 3.55 % Allowed : 27.51 % Favored : 68.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.34 (0.26), residues: 1185 helix: 2.57 (0.25), residues: 438 sheet: -0.09 (0.33), residues: 263 loop : -0.05 (0.30), residues: 484 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.003 TRP H 111 HIS 0.004 0.001 HIS B 183 PHE 0.015 0.002 PHE A 255 TYR 0.019 0.002 TYR P 359 ARG 0.006 0.001 ARG H 202 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3072.76 seconds wall clock time: 55 minutes 35.11 seconds (3335.11 seconds total)