Starting phenix.real_space_refine on Fri Jul 19 12:16:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gcp_29940/07_2024/8gcp_29940.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gcp_29940/07_2024/8gcp_29940.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gcp_29940/07_2024/8gcp_29940.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gcp_29940/07_2024/8gcp_29940.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gcp_29940/07_2024/8gcp_29940.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8gcp_29940/07_2024/8gcp_29940.cif" } resolution = 3.1 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= 0.002 sd= 0.035 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 57 5.16 5 C 5047 2.51 5 N 1340 2.21 5 O 1477 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 15": "NH1" <-> "NH2" Residue "A GLU 236": "OE1" <-> "OE2" Residue "B ARG 96": "NH1" <-> "NH2" Residue "B ARG 137": "NH1" <-> "NH2" Residue "B ARG 256": "NH1" <-> "NH2" Residue "R ARG 212": "NH1" <-> "NH2" Residue "R ARG 316": "NH1" <-> "NH2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 7921 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 216, 1548 Classifications: {'peptide': 216} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 54} Link IDs: {'PTRANS': 2, 'TRANS': 213} Chain breaks: 3 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 204 Unresolved non-hydrogen angles: 246 Unresolved non-hydrogen dihedrals: 171 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'PHE%COO:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 7, 'GLU:plan': 9, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 107 Chain: "B" Number of atoms: 2476 Number of conformers: 1 Conformer: "" Number of residues, atoms: 337, 2476 Classifications: {'peptide': 337} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 29} Link IDs: {'PTRANS': 5, 'TRANS': 331} Unresolved non-hydrogen bonds: 117 Unresolved non-hydrogen angles: 144 Unresolved non-hydrogen dihedrals: 92 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 3, 'ASP:plan': 5, 'ASN:plan1': 1, 'HIS:plan': 1, 'GLU:plan': 4, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 86 Chain: "C" Number of atoms: 362 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 362 Classifications: {'peptide': 55} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 50} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 63 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 4, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 31 Chain: "E" Number of atoms: 1614 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1614 Classifications: {'peptide': 229} Incomplete info: {'truncation_to_alanine': 39} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 188 Unresolved non-hydrogen dihedrals: 127 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 5, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 97 Chain: "R" Number of atoms: 1896 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 1896 Classifications: {'peptide': 271} Incomplete info: {'truncation_to_alanine': 65} Link IDs: {'PTRANS': 11, 'TRANS': 259} Chain breaks: 2 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 233 Unresolved non-hydrogen angles: 293 Unresolved non-hydrogen dihedrals: 189 Unresolved non-hydrogen chiralities: 23 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 4, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 122 Chain: "R" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 25 Unusual residues: {'P2E': 1} Classifications: {'undetermined': 1} Time building chain proxies: 4.79, per 1000 atoms: 0.60 Number of scatterers: 7921 At special positions: 0 Unit cell: (90.95, 119.85, 124.95, 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 57 16.00 O 1477 8.00 N 1340 7.00 C 5047 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS E 159 " - pdb=" SG CYS E 229 " distance=2.05 Simple disulfide: pdb=" SG CYS R 92 " - pdb=" SG CYS R 170 " distance=2.05 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 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: 2.71 Conformation dependent library (CDL) restraints added in 1.6 seconds 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2072 Finding SS restraints... Secondary structure from input PDB file: 24 helices and 14 sheets defined 33.5% alpha, 19.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.93 Creating SS restraints... Processing helix chain 'A' and resid 6 through 31 Processing helix chain 'A' and resid 46 through 54 removed outlier: 3.527A pdb=" N LYS A 54 " --> pdb=" O VAL A 50 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 216 removed outlier: 3.541A pdb=" N TRP A 211 " --> pdb=" O ARG A 208 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ILE A 212 " --> pdb=" O LYS A 209 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N HIS A 213 " --> pdb=" O LYS A 210 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N CYS A 214 " --> pdb=" O TRP A 211 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU A 216 " --> pdb=" O HIS A 213 " (cutoff:3.500A) Processing helix chain 'A' and resid 242 through 255 removed outlier: 3.716A pdb=" N ASN A 255 " --> pdb=" O ASP A 251 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 281 removed outlier: 3.604A pdb=" N PHE A 274 " --> pdb=" O LYS A 270 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 286 removed outlier: 4.143A pdb=" N ILE A 285 " --> pdb=" O PRO A 282 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N CYS A 286 " --> pdb=" O LEU A 283 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 282 through 286' Processing helix chain 'A' and resid 295 through 309 removed outlier: 3.787A pdb=" N ALA A 299 " --> pdb=" O THR A 295 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASP A 309 " --> pdb=" O CYS A 305 " (cutoff:3.500A) Processing helix chain 'A' and resid 331 through 341 removed outlier: 3.980A pdb=" N VAL A 335 " --> pdb=" O ASN A 331 " (cutoff:3.500A) Processing helix chain 'A' and resid 342 through 352 removed outlier: 3.587A pdb=" N ASP A 350 " --> pdb=" O ASN A 346 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 24 Processing helix chain 'C' and resid 9 through 24 removed outlier: 4.157A pdb=" N ASN C 24 " --> pdb=" O LYS C 20 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 43 removed outlier: 3.831A pdb=" N ALA C 33 " --> pdb=" O LYS C 29 " (cutoff:3.500A) Processing helix chain 'E' and resid 28 through 32 removed outlier: 3.521A pdb=" N PHE E 32 " --> pdb=" O PHE E 29 " (cutoff:3.500A) Processing helix chain 'R' and resid 22 through 45 removed outlier: 3.975A pdb=" N GLY R 34 " --> pdb=" O PHE R 30 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASN R 35 " --> pdb=" O GLY R 31 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU R 36 " --> pdb=" O VAL R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 52 through 82 removed outlier: 4.375A pdb=" N THR R 56 " --> pdb=" O THR R 52 " (cutoff:3.500A) Proline residue: R 74 - end of helix Processing helix chain 'R' and resid 91 through 113 removed outlier: 3.983A pdb=" N PHE R 97 " --> pdb=" O GLU R 93 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N PHE R 102 " --> pdb=" O ILE R 98 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N LEU R 107 " --> pdb=" O SER R 103 " (cutoff:3.500A) Processing helix chain 'R' and resid 115 through 123 removed outlier: 3.596A pdb=" N ILE R 121 " --> pdb=" O ARG R 117 " (cutoff:3.500A) Processing helix chain 'R' and resid 123 through 131 removed outlier: 3.655A pdb=" N VAL R 131 " --> pdb=" O TYR R 127 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 152 Processing helix chain 'R' and resid 152 through 157 removed outlier: 3.645A pdb=" N MET R 156 " --> pdb=" O ALA R 152 " (cutoff:3.500A) Processing helix chain 'R' and resid 181 through 218 removed outlier: 4.336A pdb=" N SER R 185 " --> pdb=" O HIS R 181 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU R 211 " --> pdb=" O CYS R 207 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ARG R 212 " --> pdb=" O GLY R 208 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET R 213 " --> pdb=" O ALA R 209 " (cutoff:3.500A) Processing helix chain 'R' and resid 270 through 298 removed outlier: 3.834A pdb=" N LEU R 274 " --> pdb=" O MET R 270 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER R 278 " --> pdb=" O LEU R 274 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N LEU R 279 " --> pdb=" O ILE R 275 " (cutoff:3.500A) Proline residue: R 287 - end of helix Processing helix chain 'R' and resid 311 through 318 Processing helix chain 'R' and resid 319 through 324 removed outlier: 3.509A pdb=" N ILE R 323 " --> pdb=" O SER R 319 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 185 through 191 removed outlier: 3.536A pdb=" N VAL A 34 " --> pdb=" O HIS A 195 " (cutoff:3.500A) removed outlier: 7.393A pdb=" N LYS A 35 " --> pdb=" O ALA A 220 " (cutoff:3.500A) removed outlier: 8.489A pdb=" N ILE A 222 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N LEU A 37 " --> pdb=" O ILE A 222 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N CYS A 224 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 5.903A pdb=" N ILE A 221 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N PHE A 267 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N PHE A 223 " --> pdb=" O PHE A 267 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 46 through 51 removed outlier: 5.831A pdb=" N THR B 47 " --> pdb=" O ASN B 340 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N ASN B 340 " --> pdb=" O THR B 47 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ILE B 338 " --> pdb=" O ARG B 49 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.907A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.192A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N HIS B 91 " --> pdb=" O ILE B 81 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 100 through 105 removed outlier: 7.049A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.765A pdb=" N SER B 160 " --> pdb=" O SER B 147 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N CYS B 149 " --> pdb=" O VAL B 158 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N VAL B 158 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N CYS B 166 " --> pdb=" O PHE B 180 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 187 through 192 Processing sheet with id=AA7, first strand: chain 'B' and resid 229 through 234 removed outlier: 3.557A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 276 through 277 removed outlier: 6.411A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 4 through 7 Processing sheet with id=AB1, first strand: chain 'E' and resid 11 through 12 removed outlier: 3.776A pdb=" N VAL E 12 " --> pdb=" O THR E 118 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 49 through 50 removed outlier: 3.722A pdb=" N TYR E 50 " --> pdb=" O TYR E 59 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N TYR E 59 " --> pdb=" O TYR E 50 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'E' and resid 140 through 141 Processing sheet with id=AB4, first strand: chain 'E' and resid 194 through 195 removed outlier: 6.729A pdb=" N TRP E 176 " --> pdb=" O LEU E 188 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLY E 225 " --> pdb=" O LEU E 245 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'R' and resid 162 through 163 removed outlier: 3.539A pdb=" N ARG R 162 " --> pdb=" O PHE R 171 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N PHE R 171 " --> pdb=" O ARG R 162 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 365 hydrogen bonds defined for protein. 1035 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: 2.05 Time building geometry restraints manager: 3.03 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1310 1.31 - 1.44: 2213 1.44 - 1.57: 4472 1.57 - 1.70: 2 1.70 - 1.82: 79 Bond restraints: 8076 Sorted by residual: bond pdb=" C13 P2E R 501 " pdb=" C14 P2E R 501 " ideal model delta sigma weight residual 1.329 1.530 -0.201 2.00e-02 2.50e+03 1.01e+02 bond pdb=" C5 P2E R 501 " pdb=" C6 P2E R 501 " ideal model delta sigma weight residual 1.333 1.527 -0.194 2.00e-02 2.50e+03 9.39e+01 bond pdb=" C CYS R 59 " pdb=" N GLY R 60 " ideal model delta sigma weight residual 1.334 1.228 0.106 1.32e-02 5.74e+03 6.41e+01 bond pdb=" N HIS B 311 " pdb=" CA HIS B 311 " ideal model delta sigma weight residual 1.453 1.519 -0.066 1.31e-02 5.83e+03 2.57e+01 bond pdb=" CA VAL B 307 " pdb=" C VAL B 307 " ideal model delta sigma weight residual 1.523 1.462 0.061 1.27e-02 6.20e+03 2.33e+01 ... (remaining 8071 not shown) Histogram of bond angle deviations from ideal: 99.07 - 106.21: 196 106.21 - 113.34: 4361 113.34 - 120.48: 3306 120.48 - 127.61: 3095 127.61 - 134.75: 70 Bond angle restraints: 11028 Sorted by residual: angle pdb=" C GLN R 299 " pdb=" N PRO R 300 " pdb=" CA PRO R 300 " ideal model delta sigma weight residual 120.51 130.47 -9.96 1.26e+00 6.30e-01 6.25e+01 angle pdb=" N PHE R 217 " pdb=" CA PHE R 217 " pdb=" C PHE R 217 " ideal model delta sigma weight residual 112.90 123.12 -10.22 1.31e+00 5.83e-01 6.09e+01 angle pdb=" N SER R 307 " pdb=" CA SER R 307 " pdb=" C SER R 307 " ideal model delta sigma weight residual 112.92 122.34 -9.42 1.23e+00 6.61e-01 5.87e+01 angle pdb=" N LEU R 302 " pdb=" CA LEU R 302 " pdb=" C LEU R 302 " ideal model delta sigma weight residual 108.56 121.01 -12.45 1.74e+00 3.30e-01 5.12e+01 angle pdb=" N ALA C 56 " pdb=" CA ALA C 56 " pdb=" C ALA C 56 " ideal model delta sigma weight residual 112.38 121.07 -8.69 1.22e+00 6.72e-01 5.07e+01 ... (remaining 11023 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.73: 4270 17.73 - 35.45: 370 35.45 - 53.18: 61 53.18 - 70.91: 5 70.91 - 88.63: 4 Dihedral angle restraints: 4710 sinusoidal: 1503 harmonic: 3207 Sorted by residual: dihedral pdb=" CA LEU A 268 " pdb=" C LEU A 268 " pdb=" N ASN A 269 " pdb=" CA ASN A 269 " ideal model delta harmonic sigma weight residual -180.00 -154.64 -25.36 0 5.00e+00 4.00e-02 2.57e+01 dihedral pdb=" C ALA C 56 " pdb=" N ALA C 56 " pdb=" CA ALA C 56 " pdb=" CB ALA C 56 " ideal model delta harmonic sigma weight residual -122.60 -133.80 11.20 0 2.50e+00 1.60e-01 2.01e+01 dihedral pdb=" CA CYS A 286 " pdb=" C CYS A 286 " pdb=" N TYR A 287 " pdb=" CA TYR A 287 " ideal model delta harmonic sigma weight residual 180.00 158.47 21.53 0 5.00e+00 4.00e-02 1.85e+01 ... (remaining 4707 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.120: 1225 0.120 - 0.240: 78 0.240 - 0.360: 13 0.360 - 0.480: 7 0.480 - 0.600: 1 Chirality restraints: 1324 Sorted by residual: chirality pdb=" CA ALA C 56 " pdb=" N ALA C 56 " pdb=" C ALA C 56 " pdb=" CB ALA C 56 " both_signs ideal model delta sigma weight residual False 2.48 1.88 0.60 2.00e-01 2.50e+01 9.00e+00 chirality pdb=" CA PHE R 217 " pdb=" N PHE R 217 " pdb=" C PHE R 217 " pdb=" CB PHE R 217 " both_signs ideal model delta sigma weight residual False 2.51 2.08 0.43 2.00e-01 2.50e+01 4.65e+00 chirality pdb=" CA MET E 192 " pdb=" N MET E 192 " pdb=" C MET E 192 " pdb=" CB MET E 192 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.12e+00 ... (remaining 1321 not shown) Planarity restraints: 1403 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C4 P2E R 501 " 0.153 2.00e-02 2.50e+03 3.20e-01 1.02e+03 pdb=" C5 P2E R 501 " -0.424 2.00e-02 2.50e+03 pdb=" C6 P2E R 501 " 0.427 2.00e-02 2.50e+03 pdb=" C7 P2E R 501 " -0.156 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP R 174 " -0.031 2.00e-02 2.50e+03 2.69e-02 1.80e+01 pdb=" CG TRP R 174 " 0.072 2.00e-02 2.50e+03 pdb=" CD1 TRP R 174 " -0.032 2.00e-02 2.50e+03 pdb=" CD2 TRP R 174 " 0.003 2.00e-02 2.50e+03 pdb=" NE1 TRP R 174 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 TRP R 174 " 0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP R 174 " -0.001 2.00e-02 2.50e+03 pdb=" CZ2 TRP R 174 " 0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP R 174 " -0.007 2.00e-02 2.50e+03 pdb=" CH2 TRP R 174 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C TYR E 235 " 0.066 5.00e-02 4.00e+02 1.01e-01 1.64e+01 pdb=" N PRO E 236 " -0.175 5.00e-02 4.00e+02 pdb=" CA PRO E 236 " 0.057 5.00e-02 4.00e+02 pdb=" CD PRO E 236 " 0.052 5.00e-02 4.00e+02 ... (remaining 1400 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 1723 2.77 - 3.31: 6848 3.31 - 3.84: 12533 3.84 - 4.37: 14162 4.37 - 4.90: 25231 Nonbonded interactions: 60497 Sorted by model distance: nonbonded pdb=" OG1 THR R 64 " pdb=" OH TYR R 144 " model vdw 2.242 2.440 nonbonded pdb=" OG SER B 108 " pdb=" OD1 ASN B 110 " model vdw 2.268 2.440 nonbonded pdb=" O THR E 243 " pdb=" CG2 THR E 243 " model vdw 2.294 3.460 nonbonded pdb=" OD1 ASP B 163 " pdb=" OG1 THR B 165 " model vdw 2.303 2.440 nonbonded pdb=" O ARG B 314 " pdb=" OG SER B 331 " model vdw 2.312 2.440 ... (remaining 60492 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.450 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: 0.310 Check model and map are aligned: 0.050 Set scattering table: 0.080 Process input model: 24.180 Find NCS groups from input model: 0.080 Set up NCS constraints: 0.030 Set refine NCS operators: 0.010 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.570 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.770 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7211 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 : 0.011 0.201 8076 Z= 0.713 Angle : 1.264 14.515 11028 Z= 0.724 Chirality : 0.077 0.600 1324 Planarity : 0.012 0.320 1403 Dihedral : 13.822 88.634 2632 Min Nonbonded Distance : 2.242 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.83 % Favored : 92.17 % Rotamer: Outliers : 0.67 % Allowed : 2.02 % Favored : 97.31 % Cbeta Deviations : 0.19 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.39 (0.24), residues: 1086 helix: -1.49 (0.25), residues: 355 sheet: -0.16 (0.34), residues: 244 loop : -2.40 (0.25), residues: 487 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.072 0.004 TRP R 174 HIS 0.017 0.003 HIS B 311 PHE 0.029 0.003 PHE A 196 TYR 0.027 0.003 TYR B 105 ARG 0.009 0.001 ARG E 18 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 140 time to evaluate : 0.881 Fit side-chains REVERT: A 270 LYS cc_start: 0.7003 (pttm) cc_final: 0.6784 (pttm) REVERT: B 209 LYS cc_start: 0.8645 (mttm) cc_final: 0.7098 (mtmt) REVERT: B 228 ASP cc_start: 0.7436 (p0) cc_final: 0.7222 (p0) REVERT: E 83 MET cc_start: 0.6809 (mtm) cc_final: 0.6396 (mtm) REVERT: E 243 THR cc_start: 0.8296 (t) cc_final: 0.8002 (m) outliers start: 5 outliers final: 1 residues processed: 144 average time/residue: 0.1993 time to fit residues: 38.7933 Evaluate side-chains 124 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 123 time to evaluate : 0.761 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 110 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 91 optimal weight: 0.0470 chunk 81 optimal weight: 20.0000 chunk 45 optimal weight: 0.9990 chunk 27 optimal weight: 0.8980 chunk 55 optimal weight: 4.9990 chunk 43 optimal weight: 0.8980 chunk 84 optimal weight: 0.5980 chunk 32 optimal weight: 0.6980 chunk 51 optimal weight: 0.9990 chunk 63 optimal weight: 0.1980 chunk 98 optimal weight: 1.9990 overall best weight: 0.4878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 52 GLN A 331 ASN B 88 ASN B 220 GLN ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7122 moved from start: 0.1596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 8076 Z= 0.163 Angle : 0.584 12.117 11028 Z= 0.303 Chirality : 0.042 0.153 1324 Planarity : 0.004 0.054 1403 Dihedral : 6.574 83.822 1202 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 6.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.31 % Favored : 96.69 % Rotamer: Outliers : 1.48 % Allowed : 9.56 % Favored : 88.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.23 (0.25), residues: 1086 helix: 0.42 (0.28), residues: 348 sheet: -0.21 (0.34), residues: 246 loop : -2.08 (0.25), residues: 492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP R 174 HIS 0.004 0.001 HIS E 35 PHE 0.013 0.001 PHE A 336 TYR 0.008 0.001 TYR E 102 ARG 0.004 0.000 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 151 time to evaluate : 0.858 Fit side-chains REVERT: A 38 LEU cc_start: 0.8605 (tp) cc_final: 0.8315 (tt) REVERT: B 124 TYR cc_start: 0.8478 (m-80) cc_final: 0.8207 (m-80) REVERT: B 209 LYS cc_start: 0.8586 (mttm) cc_final: 0.7032 (mtmt) outliers start: 11 outliers final: 6 residues processed: 151 average time/residue: 0.2052 time to fit residues: 41.4840 Evaluate side-chains 149 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 143 time to evaluate : 0.759 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 331 ASN Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain R residue 27 MET Chi-restraints excluded: chain R residue 110 ILE Chi-restraints excluded: chain R residue 292 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 54 optimal weight: 0.0570 chunk 30 optimal weight: 0.0170 chunk 81 optimal weight: 7.9990 chunk 66 optimal weight: 0.6980 chunk 27 optimal weight: 1.9990 chunk 98 optimal weight: 2.9990 chunk 106 optimal weight: 1.9990 chunk 87 optimal weight: 0.5980 chunk 97 optimal weight: 1.9990 chunk 33 optimal weight: 0.9990 chunk 78 optimal weight: 5.9990 overall best weight: 0.4738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 331 ASN B 220 GLN ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7114 moved from start: 0.2120 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 8076 Z= 0.144 Angle : 0.531 8.369 11028 Z= 0.272 Chirality : 0.041 0.136 1324 Planarity : 0.003 0.037 1403 Dihedral : 5.924 81.007 1202 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 5.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 1.48 % Allowed : 15.21 % Favored : 83.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.67 (0.26), residues: 1086 helix: 1.16 (0.30), residues: 351 sheet: 0.19 (0.34), residues: 237 loop : -2.02 (0.25), residues: 498 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 82 HIS 0.005 0.001 HIS E 35 PHE 0.018 0.001 PHE E 29 TYR 0.010 0.001 TYR B 59 ARG 0.005 0.000 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 142 time to evaluate : 0.790 Fit side-chains REVERT: A 38 LEU cc_start: 0.8592 (tp) cc_final: 0.8380 (tt) REVERT: B 127 LYS cc_start: 0.8359 (mttp) cc_final: 0.8004 (mttm) REVERT: B 209 LYS cc_start: 0.8574 (mttm) cc_final: 0.7097 (mtmt) REVERT: B 268 ASN cc_start: 0.7138 (m110) cc_final: 0.6922 (m-40) outliers start: 11 outliers final: 5 residues processed: 146 average time/residue: 0.2126 time to fit residues: 40.9313 Evaluate side-chains 140 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 135 time to evaluate : 0.733 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain R residue 27 MET Chi-restraints excluded: chain R residue 110 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 97 optimal weight: 10.0000 chunk 73 optimal weight: 0.6980 chunk 50 optimal weight: 2.9990 chunk 10 optimal weight: 8.9990 chunk 46 optimal weight: 2.9990 chunk 65 optimal weight: 0.8980 chunk 98 optimal weight: 0.9980 chunk 104 optimal weight: 0.0010 chunk 51 optimal weight: 4.9990 chunk 93 optimal weight: 6.9990 chunk 28 optimal weight: 0.9980 overall best weight: 0.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN B 340 ASN C 59 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7130 moved from start: 0.2406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 8076 Z= 0.170 Angle : 0.530 7.940 11028 Z= 0.273 Chirality : 0.041 0.138 1324 Planarity : 0.003 0.037 1403 Dihedral : 5.749 81.730 1202 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 5.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 2.15 % Allowed : 16.69 % Favored : 81.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.40 (0.26), residues: 1086 helix: 1.44 (0.30), residues: 355 sheet: 0.26 (0.34), residues: 240 loop : -1.92 (0.26), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 82 HIS 0.005 0.001 HIS E 35 PHE 0.019 0.001 PHE E 29 TYR 0.013 0.001 TYR B 105 ARG 0.004 0.000 ARG E 191 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 140 time to evaluate : 0.753 Fit side-chains revert: symmetry clash REVERT: A 38 LEU cc_start: 0.8587 (tp) cc_final: 0.8316 (tt) REVERT: B 209 LYS cc_start: 0.8571 (mttm) cc_final: 0.7100 (mtmt) REVERT: B 268 ASN cc_start: 0.7173 (m110) cc_final: 0.6939 (m-40) outliers start: 16 outliers final: 9 residues processed: 145 average time/residue: 0.2096 time to fit residues: 40.1362 Evaluate side-chains 145 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 136 time to evaluate : 0.825 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 214 CYS Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 270 LYS Chi-restraints excluded: chain A residue 340 THR Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain R residue 110 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 86 optimal weight: 20.0000 chunk 59 optimal weight: 3.9990 chunk 1 optimal weight: 0.8980 chunk 77 optimal weight: 0.9980 chunk 43 optimal weight: 1.9990 chunk 89 optimal weight: 3.9990 chunk 72 optimal weight: 3.9990 chunk 0 optimal weight: 2.9990 chunk 53 optimal weight: 3.9990 chunk 93 optimal weight: 3.9990 chunk 26 optimal weight: 0.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN B 239 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7184 moved from start: 0.2560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 8076 Z= 0.310 Angle : 0.610 7.193 11028 Z= 0.318 Chirality : 0.044 0.245 1324 Planarity : 0.003 0.040 1403 Dihedral : 5.987 86.492 1202 Min Nonbonded Distance : 2.001 Molprobity Statistics. All-atom Clashscore : 6.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 3.10 % Allowed : 16.69 % Favored : 80.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.44 (0.26), residues: 1086 helix: 1.48 (0.30), residues: 353 sheet: -0.07 (0.33), residues: 257 loop : -1.85 (0.26), residues: 476 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP R 174 HIS 0.006 0.002 HIS E 167 PHE 0.021 0.002 PHE B 234 TYR 0.021 0.002 TYR B 105 ARG 0.004 0.000 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 141 time to evaluate : 0.825 Fit side-chains REVERT: A 23 LEU cc_start: 0.7592 (OUTLIER) cc_final: 0.7392 (mt) REVERT: A 38 LEU cc_start: 0.8581 (tp) cc_final: 0.8300 (tt) REVERT: B 209 LYS cc_start: 0.8631 (mttm) cc_final: 0.7118 (mtmt) REVERT: B 268 ASN cc_start: 0.7150 (m110) cc_final: 0.6921 (m-40) REVERT: R 108 SER cc_start: 0.7488 (m) cc_final: 0.7245 (m) REVERT: R 140 LEU cc_start: 0.5029 (mp) cc_final: 0.4759 (mt) outliers start: 23 outliers final: 15 residues processed: 147 average time/residue: 0.2057 time to fit residues: 40.5153 Evaluate side-chains 156 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 140 time to evaluate : 0.830 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 197 LYS Chi-restraints excluded: chain A residue 214 CYS Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 340 THR Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 312 ASP Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain R residue 175 THR Chi-restraints excluded: chain R residue 213 MET Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 280 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 35 optimal weight: 0.5980 chunk 94 optimal weight: 20.0000 chunk 20 optimal weight: 0.7980 chunk 61 optimal weight: 2.9990 chunk 25 optimal weight: 2.9990 chunk 104 optimal weight: 20.0000 chunk 86 optimal weight: 20.0000 chunk 48 optimal weight: 2.9990 chunk 8 optimal weight: 1.9990 chunk 34 optimal weight: 1.9990 chunk 54 optimal weight: 0.0980 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 331 ASN B 220 GLN R 147 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7159 moved from start: 0.2767 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8076 Z= 0.229 Angle : 0.555 6.948 11028 Z= 0.289 Chirality : 0.043 0.242 1324 Planarity : 0.003 0.044 1403 Dihedral : 5.695 89.056 1200 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 6.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 3.23 % Allowed : 17.63 % Favored : 79.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.31 (0.26), residues: 1086 helix: 1.62 (0.30), residues: 353 sheet: 0.15 (0.34), residues: 252 loop : -1.88 (0.26), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 63 HIS 0.005 0.001 HIS E 35 PHE 0.020 0.002 PHE E 29 TYR 0.011 0.001 TYR B 105 ARG 0.005 0.000 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 144 time to evaluate : 0.828 Fit side-chains REVERT: A 38 LEU cc_start: 0.8589 (tp) cc_final: 0.8294 (tt) REVERT: B 209 LYS cc_start: 0.8562 (mttm) cc_final: 0.7159 (mtmt) REVERT: B 268 ASN cc_start: 0.7167 (m110) cc_final: 0.6941 (m-40) REVERT: R 108 SER cc_start: 0.7538 (m) cc_final: 0.7318 (m) REVERT: R 140 LEU cc_start: 0.4955 (mp) cc_final: 0.4693 (mt) outliers start: 24 outliers final: 16 residues processed: 153 average time/residue: 0.2112 time to fit residues: 42.8306 Evaluate side-chains 154 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 138 time to evaluate : 0.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 214 CYS Chi-restraints excluded: chain A residue 331 ASN Chi-restraints excluded: chain A residue 340 THR Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain B residue 195 ASP Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain R residue 114 SER Chi-restraints excluded: chain R residue 175 THR Chi-restraints excluded: chain R residue 213 MET Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 280 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 100 optimal weight: 0.2980 chunk 11 optimal weight: 3.9990 chunk 59 optimal weight: 0.0770 chunk 76 optimal weight: 4.9990 chunk 87 optimal weight: 9.9990 chunk 58 optimal weight: 0.5980 chunk 104 optimal weight: 0.9990 chunk 65 optimal weight: 0.0020 chunk 63 optimal weight: 0.7980 chunk 48 optimal weight: 2.9990 chunk 64 optimal weight: 0.7980 overall best weight: 0.3546 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 195 HIS B 239 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7105 moved from start: 0.2964 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 8076 Z= 0.128 Angle : 0.498 6.842 11028 Z= 0.259 Chirality : 0.041 0.222 1324 Planarity : 0.003 0.039 1403 Dihedral : 5.261 84.632 1200 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 5.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % Rotamer: Outliers : 2.42 % Allowed : 19.52 % Favored : 78.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.03 (0.27), residues: 1086 helix: 1.73 (0.30), residues: 363 sheet: 0.33 (0.34), residues: 252 loop : -1.68 (0.27), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 297 HIS 0.004 0.001 HIS E 35 PHE 0.021 0.001 PHE E 29 TYR 0.009 0.001 TYR E 173 ARG 0.003 0.000 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 141 time to evaluate : 0.861 Fit side-chains revert: symmetry clash REVERT: A 38 LEU cc_start: 0.8506 (tp) cc_final: 0.8193 (tt) REVERT: A 225 VAL cc_start: 0.7816 (t) cc_final: 0.7594 (t) REVERT: B 209 LYS cc_start: 0.8482 (mttm) cc_final: 0.7120 (mtmt) REVERT: B 268 ASN cc_start: 0.7160 (m110) cc_final: 0.6914 (m-40) outliers start: 18 outliers final: 13 residues processed: 149 average time/residue: 0.2040 time to fit residues: 40.8822 Evaluate side-chains 149 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 136 time to evaluate : 0.826 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 197 LYS Chi-restraints excluded: chain A residue 198 MET Chi-restraints excluded: chain A residue 214 CYS Chi-restraints excluded: chain A residue 270 LYS Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain B residue 176 GLN Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain R residue 175 THR Chi-restraints excluded: chain R residue 213 MET Chi-restraints excluded: chain R residue 218 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 41 optimal weight: 2.9990 chunk 62 optimal weight: 5.9990 chunk 31 optimal weight: 0.1980 chunk 20 optimal weight: 0.9980 chunk 66 optimal weight: 0.6980 chunk 70 optimal weight: 2.9990 chunk 51 optimal weight: 5.9990 chunk 9 optimal weight: 0.9990 chunk 81 optimal weight: 4.9990 chunk 94 optimal weight: 20.0000 chunk 99 optimal weight: 3.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 331 ASN B 220 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7156 moved from start: 0.2972 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 8076 Z= 0.240 Angle : 0.553 7.049 11028 Z= 0.289 Chirality : 0.043 0.219 1324 Planarity : 0.003 0.040 1403 Dihedral : 5.349 80.008 1200 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 6.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.24 % Favored : 95.76 % Rotamer: Outliers : 2.83 % Allowed : 21.00 % Favored : 76.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.06 (0.26), residues: 1086 helix: 1.96 (0.30), residues: 348 sheet: 0.27 (0.34), residues: 254 loop : -1.80 (0.26), residues: 484 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 82 HIS 0.006 0.001 HIS E 35 PHE 0.022 0.002 PHE E 29 TYR 0.011 0.001 TYR B 105 ARG 0.004 0.000 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 142 time to evaluate : 0.850 Fit side-chains REVERT: A 38 LEU cc_start: 0.8556 (tp) cc_final: 0.8256 (tt) REVERT: B 209 LYS cc_start: 0.8575 (mttm) cc_final: 0.7159 (mtmt) REVERT: B 268 ASN cc_start: 0.7183 (m110) cc_final: 0.6973 (m-40) REVERT: R 108 SER cc_start: 0.7651 (m) cc_final: 0.7419 (m) REVERT: R 140 LEU cc_start: 0.4935 (mp) cc_final: 0.4664 (mt) outliers start: 21 outliers final: 15 residues processed: 148 average time/residue: 0.1900 time to fit residues: 38.5858 Evaluate side-chains 156 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 141 time to evaluate : 0.816 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 197 LYS Chi-restraints excluded: chain A residue 214 CYS Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain B residue 176 GLN Chi-restraints excluded: chain B residue 195 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain R residue 175 THR Chi-restraints excluded: chain R residue 213 MET Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 280 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 90 optimal weight: 0.2980 chunk 97 optimal weight: 0.9990 chunk 99 optimal weight: 0.7980 chunk 58 optimal weight: 0.9990 chunk 42 optimal weight: 3.9990 chunk 76 optimal weight: 0.9980 chunk 29 optimal weight: 0.8980 chunk 87 optimal weight: 8.9990 chunk 91 optimal weight: 1.9990 chunk 96 optimal weight: 9.9990 chunk 63 optimal weight: 2.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN B 239 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7135 moved from start: 0.3106 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 8076 Z= 0.181 Angle : 0.524 7.280 11028 Z= 0.272 Chirality : 0.042 0.208 1324 Planarity : 0.003 0.039 1403 Dihedral : 5.079 73.425 1200 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 6.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.31 % Favored : 96.69 % Rotamer: Outliers : 2.83 % Allowed : 20.73 % Favored : 76.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.26), residues: 1086 helix: 2.03 (0.30), residues: 350 sheet: 0.31 (0.34), residues: 254 loop : -1.74 (0.26), residues: 482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 82 HIS 0.005 0.001 HIS E 35 PHE 0.022 0.001 PHE E 29 TYR 0.009 0.001 TYR E 173 ARG 0.004 0.000 ARG E 191 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 142 time to evaluate : 0.827 Fit side-chains REVERT: A 38 LEU cc_start: 0.8518 (tp) cc_final: 0.8206 (tt) REVERT: A 225 VAL cc_start: 0.7853 (t) cc_final: 0.7643 (t) REVERT: B 209 LYS cc_start: 0.8534 (mttm) cc_final: 0.7153 (mtmt) REVERT: R 108 SER cc_start: 0.7671 (m) cc_final: 0.7426 (m) REVERT: R 140 LEU cc_start: 0.4919 (mp) cc_final: 0.4661 (mt) outliers start: 21 outliers final: 15 residues processed: 150 average time/residue: 0.1927 time to fit residues: 39.2406 Evaluate side-chains 153 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 138 time to evaluate : 0.818 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 197 LYS Chi-restraints excluded: chain A residue 214 CYS Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain B residue 195 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain R residue 175 THR Chi-restraints excluded: chain R residue 213 MET Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 280 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 102 optimal weight: 6.9990 chunk 62 optimal weight: 5.9990 chunk 48 optimal weight: 0.6980 chunk 71 optimal weight: 0.0040 chunk 107 optimal weight: 6.9990 chunk 99 optimal weight: 0.9990 chunk 85 optimal weight: 20.0000 chunk 8 optimal weight: 0.9980 chunk 66 optimal weight: 0.9990 chunk 52 optimal weight: 0.8980 chunk 68 optimal weight: 2.9990 overall best weight: 0.7194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 322 HIS ** B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 220 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7130 moved from start: 0.3211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 8076 Z= 0.172 Angle : 0.517 7.304 11028 Z= 0.269 Chirality : 0.041 0.211 1324 Planarity : 0.003 0.037 1403 Dihedral : 4.910 65.450 1200 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 6.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 2.29 % Allowed : 21.94 % Favored : 75.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.13 (0.27), residues: 1086 helix: 2.11 (0.30), residues: 351 sheet: 0.32 (0.34), residues: 254 loop : -1.67 (0.27), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 82 HIS 0.004 0.001 HIS E 35 PHE 0.023 0.001 PHE E 29 TYR 0.007 0.001 TYR E 102 ARG 0.004 0.000 ARG E 191 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2172 Ramachandran restraints generated. 1086 Oldfield, 0 Emsley, 1086 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 134 time to evaluate : 0.825 Fit side-chains REVERT: A 38 LEU cc_start: 0.8514 (tp) cc_final: 0.8211 (tt) REVERT: A 225 VAL cc_start: 0.7862 (t) cc_final: 0.7638 (t) REVERT: A 270 LYS cc_start: 0.6859 (OUTLIER) cc_final: 0.6524 (ptmt) REVERT: B 209 LYS cc_start: 0.8543 (mttm) cc_final: 0.7152 (mtmt) REVERT: R 108 SER cc_start: 0.7685 (m) cc_final: 0.7427 (m) REVERT: R 140 LEU cc_start: 0.4912 (mp) cc_final: 0.4651 (mt) outliers start: 17 outliers final: 15 residues processed: 141 average time/residue: 0.2076 time to fit residues: 39.2535 Evaluate side-chains 151 residues out of total 949 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 135 time to evaluate : 0.855 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 184 ILE Chi-restraints excluded: chain A residue 197 LYS Chi-restraints excluded: chain A residue 214 CYS Chi-restraints excluded: chain A residue 270 LYS Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain B residue 176 GLN Chi-restraints excluded: chain B residue 195 ASP Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain E residue 243 THR Chi-restraints excluded: chain R residue 114 SER Chi-restraints excluded: chain R residue 175 THR Chi-restraints excluded: chain R residue 213 MET Chi-restraints excluded: chain R residue 218 MET Chi-restraints excluded: chain R residue 280 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 91 optimal weight: 3.9990 chunk 26 optimal weight: 5.9990 chunk 79 optimal weight: 5.9990 chunk 12 optimal weight: 0.6980 chunk 23 optimal weight: 5.9990 chunk 85 optimal weight: 5.9990 chunk 35 optimal weight: 0.4980 chunk 88 optimal weight: 0.9980 chunk 10 optimal weight: 0.2980 chunk 15 optimal weight: 0.0070 chunk 75 optimal weight: 0.7980 overall best weight: 0.4598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 220 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4061 r_free = 0.4061 target = 0.170016 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.134969 restraints weight = 11117.742| |-----------------------------------------------------------------------------| r_work (start): 0.3595 rms_B_bonded: 2.23 r_work: 0.3428 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.3284 rms_B_bonded: 4.37 restraints_weight: 0.2500 r_work (final): 0.3284 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7457 moved from start: 0.3347 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 8076 Z= 0.136 Angle : 0.493 7.207 11028 Z= 0.256 Chirality : 0.041 0.203 1324 Planarity : 0.003 0.036 1403 Dihedral : 4.630 56.617 1200 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 2.42 % Allowed : 21.40 % Favored : 76.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.25 (0.27), residues: 1086 helix: 2.25 (0.30), residues: 350 sheet: 0.35 (0.34), residues: 254 loop : -1.59 (0.27), residues: 482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 82 HIS 0.004 0.001 HIS E 35 PHE 0.023 0.001 PHE E 29 TYR 0.011 0.001 TYR E 173 ARG 0.005 0.000 ARG E 191 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2052.40 seconds wall clock time: 36 minutes 56.77 seconds (2216.77 seconds total)