Starting phenix.real_space_refine on Sat Aug 23 10:26:21 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8k8e_36948/08_2025/8k8e_36948.cif Found real_map, /net/cci-nas-00/data/ceres_data/8k8e_36948/08_2025/8k8e_36948.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8k8e_36948/08_2025/8k8e_36948.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8k8e_36948/08_2025/8k8e_36948.map" model { file = "/net/cci-nas-00/data/ceres_data/8k8e_36948/08_2025/8k8e_36948.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8k8e_36948/08_2025/8k8e_36948.cif" } resolution = 2.6 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.002 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: 5 Type Number sf(0) Gaussians P 1 5.49 5 S 40 5.16 5 C 7044 2.51 5 N 1705 2.21 5 O 1926 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 7 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 10716 Number of models: 1 Model: "" Number of chains: 11 Chain: "A" Number of atoms: 5235 Number of conformers: 1 Conformer: "" Number of residues, atoms: 667, 5235 Classifications: {'peptide': 667} Link IDs: {'PTRANS': 37, 'TRANS': 629} Chain: "B" Number of atoms: 2394 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2394 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 10, 'TRANS': 291} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "C" Number of atoms: 1872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1872 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 7, 'TRANS': 235} Chain: "D" Number of atoms: 814 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 814 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 5, 'TRANS': 90} Chain: "G" Number of atoms: 95 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 95 Unusual residues: {'BOC': 1} Classifications: {'peptide': 14, 'undetermined': 1} Link IDs: {'LINK_CNp': 1, 'TRANS': 13} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Planarities with less than four sites: {'AIB:plan-1': 3} Unresolved non-hydrogen planarities: 3 Chain: "G" Number of atoms: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 38 Unusual residues: {'JUU': 1} Classifications: {'peptide': 2, 'undetermined': 1} Link IDs: {'TRANS': 1, None: 1} Not linked: pdbres="JUU G 16 " pdbres="LEU G 17 " Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'JUU:plan-3': 1} Unresolved non-hydrogen planarities: 1 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 33 Unusual residues: {'BMA': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "A" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "B" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 39 Unusual residues: {'PC1': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 15 Chain: "C" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 84 Unusual residues: {'CLR': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Time building chain proxies: 2.57, per 1000 atoms: 0.24 Number of scatterers: 10716 At special positions: 0 Unit cell: (112.58, 94.1775, 130.982, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 40 16.00 P 1 15.00 O 1926 8.00 N 1705 7.00 C 7044 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS A 50 " - pdb=" SG CYS A 62 " distance=2.03 Simple disulfide: pdb=" SG CYS A 140 " - pdb=" SG CYS A 159 " distance=2.03 Simple disulfide: pdb=" SG CYS A 195 " - pdb=" SG CYS A 213 " distance=2.04 Simple disulfide: pdb=" SG CYS A 230 " - pdb=" SG CYS A 248 " distance=2.03 Simple disulfide: pdb=" SG CYS A 586 " - pdb=" SG CYS A 620 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Atom "HETATM10322 O2 BOC G 1 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=2, symmetry=0 Links applied BETA1-3 " BMA F 1 " - " BMA F 2 " BETA1-4 " NAG E 1 " - " NAG E 2 " BETA1-6 " BMA F 1 " - " BMA F 3 " NAG-ASN " NAG A 801 " - " ASN A 45 " " NAG A 802 " - " ASN A 435 " " NAG A 803 " - " ASN A 573 " " NAG A 804 " - " ASN A 530 " " NAG A 805 " - " ASN A 506 " " NAG A 806 " - " ASN A 187 " " NAG E 1 " - " ASN A 55 " Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 0.93 Conformation dependent library (CDL) restraints added in 484.5 milliseconds Enol-peptide restraints added in 238.4 nanoseconds 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2478 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 7 sheets defined 61.3% alpha, 7.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.36 Creating SS restraints... Processing helix chain 'A' and resid 36 through 40 Processing helix chain 'A' and resid 79 through 87 removed outlier: 3.964A pdb=" N GLN A 83 " --> pdb=" O GLU A 79 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N TRP A 84 " --> pdb=" O GLU A 80 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N VAL A 85 " --> pdb=" O ASP A 81 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 103 No H-bonds generated for 'chain 'A' and resid 101 through 103' Processing helix chain 'A' and resid 104 through 113 removed outlier: 3.781A pdb=" N GLY A 113 " --> pdb=" O GLU A 109 " (cutoff:3.500A) Processing helix chain 'A' and resid 114 through 116 No H-bonds generated for 'chain 'A' and resid 114 through 116' Processing helix chain 'A' and resid 142 through 146 removed outlier: 3.551A pdb=" N PHE A 145 " --> pdb=" O ASN A 142 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLY A 146 " --> pdb=" O ASP A 143 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 142 through 146' Processing helix chain 'A' and resid 153 through 157 Processing helix chain 'A' and resid 170 through 174 removed outlier: 3.604A pdb=" N GLU A 174 " --> pdb=" O LEU A 171 " (cutoff:3.500A) Processing helix chain 'A' and resid 185 through 200 removed outlier: 3.683A pdb=" N THR A 189 " --> pdb=" O ASP A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 202 through 206 removed outlier: 4.061A pdb=" N GLY A 205 " --> pdb=" O SER A 202 " (cutoff:3.500A) Processing helix chain 'A' and resid 226 through 237 removed outlier: 3.981A pdb=" N ARG A 233 " --> pdb=" O THR A 229 " (cutoff:3.500A) Processing helix chain 'A' and resid 298 through 314 removed outlier: 3.590A pdb=" N LYS A 314 " --> pdb=" O GLU A 310 " (cutoff:3.500A) Processing helix chain 'A' and resid 337 through 350 Processing helix chain 'A' and resid 355 through 357 No H-bonds generated for 'chain 'A' and resid 355 through 357' Processing helix chain 'A' and resid 383 through 386 Processing helix chain 'A' and resid 387 through 406 Processing helix chain 'A' and resid 426 through 432 removed outlier: 3.680A pdb=" N PHE A 430 " --> pdb=" O SER A 426 " (cutoff:3.500A) Processing helix chain 'A' and resid 459 through 464 removed outlier: 3.504A pdb=" N ILE A 463 " --> pdb=" O THR A 459 " (cutoff:3.500A) Processing helix chain 'A' and resid 474 through 479 removed outlier: 4.071A pdb=" N ASN A 478 " --> pdb=" O GLU A 474 " (cutoff:3.500A) Processing helix chain 'A' and resid 481 through 503 removed outlier: 3.678A pdb=" N LYS A 485 " --> pdb=" O THR A 481 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA A 486 " --> pdb=" O ASP A 482 " (cutoff:3.500A) Processing helix chain 'A' and resid 514 through 527 removed outlier: 3.638A pdb=" N VAL A 518 " --> pdb=" O ASP A 514 " (cutoff:3.500A) Processing helix chain 'A' and resid 531 through 536 removed outlier: 3.917A pdb=" N SER A 536 " --> pdb=" O SER A 532 " (cutoff:3.500A) Processing helix chain 'A' and resid 540 through 546 removed outlier: 3.550A pdb=" N ARG A 543 " --> pdb=" O GLN A 540 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N SER A 544 " --> pdb=" O ASP A 541 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N TYR A 545 " --> pdb=" O LEU A 542 " (cutoff:3.500A) Processing helix chain 'A' and resid 561 through 576 Processing helix chain 'A' and resid 582 through 588 Processing helix chain 'A' and resid 632 through 636 Processing helix chain 'A' and resid 665 through 693 removed outlier: 3.726A pdb=" N ILE A 671 " --> pdb=" O GLU A 667 " (cutoff:3.500A) Processing helix chain 'A' and resid 693 through 698 Processing helix chain 'B' and resid 78 through 104 removed outlier: 3.640A pdb=" N VAL B 82 " --> pdb=" O GLY B 78 " (cutoff:3.500A) Proline residue: B 88 - end of helix removed outlier: 3.844A pdb=" N SER B 104 " --> pdb=" O ILE B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 124 through 154 Processing helix chain 'B' and resid 160 through 189 removed outlier: 3.885A pdb=" N PHE B 177 " --> pdb=" O LEU B 173 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N SER B 178 " --> pdb=" O LEU B 174 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR B 189 " --> pdb=" O VAL B 185 " (cutoff:3.500A) Processing helix chain 'B' and resid 195 through 215 Processing helix chain 'B' and resid 218 through 240 Processing helix chain 'B' and resid 242 through 263 removed outlier: 3.512A pdb=" N ALA B 251 " --> pdb=" O TRP B 247 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL B 261 " --> pdb=" O ASP B 257 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU B 262 " --> pdb=" O LEU B 258 " (cutoff:3.500A) Processing helix chain 'B' and resid 268 through 273 removed outlier: 3.599A pdb=" N GLU B 273 " --> pdb=" O ARG B 269 " (cutoff:3.500A) Processing helix chain 'B' and resid 273 through 278 Processing helix chain 'B' and resid 283 through 285 No H-bonds generated for 'chain 'B' and resid 283 through 285' Processing helix chain 'B' and resid 383 through 399 Processing helix chain 'B' and resid 403 through 429 Processing helix chain 'B' and resid 434 through 450 removed outlier: 4.357A pdb=" N SER B 438 " --> pdb=" O ALA B 434 " (cutoff:3.500A) Processing helix chain 'B' and resid 452 through 463 removed outlier: 3.989A pdb=" N PHE B 456 " --> pdb=" O LEU B 452 " (cutoff:3.500A) Processing helix chain 'C' and resid 3 through 25 Proline residue: C 16 - end of helix Processing helix chain 'C' and resid 28 through 61 removed outlier: 3.761A pdb=" N VAL C 52 " --> pdb=" O LEU C 48 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TRP C 53 " --> pdb=" O ALA C 49 " (cutoff:3.500A) Processing helix chain 'C' and resid 64 through 104 removed outlier: 3.513A pdb=" N GLU C 84 " --> pdb=" O VAL C 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N SER C 103 " --> pdb=" O GLU C 99 " (cutoff:3.500A) Processing helix chain 'C' and resid 113 through 140 removed outlier: 6.002A pdb=" N ASN C 136 " --> pdb=" O PHE C 132 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N ILE C 137 " --> pdb=" O SER C 133 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ASP C 140 " --> pdb=" O ASN C 136 " (cutoff:3.500A) Processing helix chain 'C' and resid 141 through 143 No H-bonds generated for 'chain 'C' and resid 141 through 143' Processing helix chain 'C' and resid 155 through 184 removed outlier: 3.632A pdb=" N GLU C 183 " --> pdb=" O PHE C 179 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG C 184 " --> pdb=" O ASP C 180 " (cutoff:3.500A) Processing helix chain 'C' and resid 186 through 204 removed outlier: 3.745A pdb=" N THR C 204 " --> pdb=" O THR C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 205 through 207 No H-bonds generated for 'chain 'C' and resid 205 through 207' Processing helix chain 'C' and resid 209 through 232 removed outlier: 3.520A pdb=" N LEU C 214 " --> pdb=" O TYR C 210 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LEU C 215 " --> pdb=" O GLU C 211 " (cutoff:3.500A) Proline residue: C 216 - end of helix Processing helix chain 'C' and resid 235 through 244 Processing helix chain 'D' and resid 7 through 22 Processing helix chain 'D' and resid 26 through 43 removed outlier: 3.601A pdb=" N TRP D 30 " --> pdb=" O LEU D 26 " (cutoff:3.500A) removed outlier: 5.282A pdb=" N ARG D 39 " --> pdb=" O PHE D 35 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N GLU D 40 " --> pdb=" O TRP D 36 " (cutoff:3.500A) Processing helix chain 'D' and resid 51 through 85 removed outlier: 3.685A pdb=" N ILE D 80 " --> pdb=" O THR D 76 " (cutoff:3.500A) Proline residue: D 83 - end of helix Processing helix chain 'D' and resid 86 through 92 removed outlier: 3.707A pdb=" N ASP D 90 " --> pdb=" O GLY D 86 " (cutoff:3.500A) Processing helix chain 'G' and resid 2 through 7 removed outlier: 3.548A pdb=" N ILE G 7 " --> pdb=" O GLY G 3 " (cutoff:3.500A) Processing helix chain 'G' and resid 10 through 14 Processing sheet with id=AA1, first strand: chain 'A' and resid 42 through 44 removed outlier: 4.634A pdb=" N ALA A 658 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU A 212 " --> pdb=" O ILE A 663 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N CYS A 213 " --> pdb=" O ILE A 73 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N GLU A 99 " --> pdb=" O VAL A 76 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N TYR A 94 " --> pdb=" O ALA A 119 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N LEU A 121 " --> pdb=" O TYR A 94 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N VAL A 96 " --> pdb=" O LEU A 121 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N VAL A 123 " --> pdb=" O VAL A 96 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N LEU A 98 " --> pdb=" O VAL A 123 " (cutoff:3.500A) removed outlier: 9.250A pdb=" N PHE A 181 " --> pdb=" O ALA A 119 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N LEU A 121 " --> pdb=" O PHE A 181 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N LEU A 183 " --> pdb=" O LEU A 121 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N VAL A 123 " --> pdb=" O LEU A 183 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 59 through 60 Processing sheet with id=AA3, first strand: chain 'A' and resid 221 through 222 removed outlier: 3.705A pdb=" N ARG A 652 " --> pdb=" O HIS A 222 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 412 through 414 removed outlier: 7.024A pdb=" N ASP A 360 " --> pdb=" O SER A 437 " (cutoff:3.500A) removed outlier: 8.920A pdb=" N VAL A 439 " --> pdb=" O ASP A 360 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N PHE A 362 " --> pdb=" O VAL A 439 " (cutoff:3.500A) removed outlier: 7.649A pdb=" N LEU A 441 " --> pdb=" O PHE A 362 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N GLU A 364 " --> pdb=" O LEU A 441 " (cutoff:3.500A) removed outlier: 7.430A pdb=" N VAL A 275 " --> pdb=" O ASP A 360 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N PHE A 362 " --> pdb=" O VAL A 275 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N VAL A 277 " --> pdb=" O PHE A 362 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N GLU A 364 " --> pdb=" O VAL A 277 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N ALA A 279 " --> pdb=" O GLU A 364 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N VAL A 276 " --> pdb=" O MET A 326 " (cutoff:3.500A) removed outlier: 7.598A pdb=" N VAL A 328 " --> pdb=" O VAL A 276 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ALA A 278 " --> pdb=" O VAL A 328 " (cutoff:3.500A) removed outlier: 7.394A pdb=" N PHE A 330 " --> pdb=" O ALA A 278 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N THR A 280 " --> pdb=" O PHE A 330 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 577 through 579 removed outlier: 4.121A pdb=" N CYS A 620 " --> pdb=" O VAL A 579 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 193 through 194 removed outlier: 6.564A pdb=" N VAL B 193 " --> pdb=" O PHE D 94 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 287 through 288 591 hydrogen bonds defined for protein. 1704 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: 1.56 Time building geometry restraints manager: 1.06 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: 1632 1.31 - 1.44: 3135 1.44 - 1.57: 6163 1.57 - 1.70: 3 1.70 - 1.84: 61 Bond restraints: 10994 Sorted by residual: bond pdb=" C BOC G 1 " pdb=" O1 BOC G 1 " ideal model delta sigma weight residual 1.410 1.195 0.215 2.00e-02 2.50e+03 1.16e+02 bond pdb=" C VLM G 18 " pdb=" NT VLM G 18 " ideal model delta sigma weight residual 1.338 1.451 -0.113 2.00e-02 2.50e+03 3.20e+01 bond pdb=" C BOC G 1 " pdb=" O2 BOC G 1 " ideal model delta sigma weight residual 1.250 1.336 -0.086 2.00e-02 2.50e+03 1.85e+01 bond pdb=" C72 JUU G 16 " pdb=" N16 JUU G 16 " ideal model delta sigma weight residual 1.440 1.526 -0.086 2.00e-02 2.50e+03 1.84e+01 bond pdb=" N ASN A 243 " pdb=" CA ASN A 243 " ideal model delta sigma weight residual 1.458 1.488 -0.031 7.40e-03 1.83e+04 1.71e+01 ... (remaining 10989 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.61: 14524 1.61 - 3.22: 360 3.22 - 4.83: 73 4.83 - 6.44: 31 6.44 - 8.05: 13 Bond angle restraints: 15001 Sorted by residual: angle pdb=" CA ASN A 562 " pdb=" CB ASN A 562 " pdb=" CG ASN A 562 " ideal model delta sigma weight residual 112.60 117.63 -5.03 1.00e+00 1.00e+00 2.53e+01 angle pdb=" CA ASN A 562 " pdb=" C ASN A 562 " pdb=" O ASN A 562 " ideal model delta sigma weight residual 120.90 117.07 3.83 1.07e+00 8.73e-01 1.28e+01 angle pdb=" N LEU B 286 " pdb=" CA LEU B 286 " pdb=" C LEU B 286 " ideal model delta sigma weight residual 114.75 110.35 4.40 1.26e+00 6.30e-01 1.22e+01 angle pdb=" CA GLU D 40 " pdb=" CB GLU D 40 " pdb=" CG GLU D 40 " ideal model delta sigma weight residual 114.10 120.99 -6.89 2.00e+00 2.50e-01 1.19e+01 angle pdb=" CA GLU C 106 " pdb=" CB GLU C 106 " pdb=" CG GLU C 106 " ideal model delta sigma weight residual 114.10 120.90 -6.80 2.00e+00 2.50e-01 1.15e+01 ... (remaining 14996 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.74: 6202 22.74 - 45.48: 397 45.48 - 68.22: 61 68.22 - 90.95: 32 90.95 - 113.69: 12 Dihedral angle restraints: 6704 sinusoidal: 2855 harmonic: 3849 Sorted by residual: dihedral pdb=" CB CYS A 586 " pdb=" SG CYS A 586 " pdb=" SG CYS A 620 " pdb=" CB CYS A 620 " ideal model delta sinusoidal sigma weight residual -86.00 -170.34 84.34 1 1.00e+01 1.00e-02 8.65e+01 dihedral pdb=" CB CYS A 140 " pdb=" SG CYS A 140 " pdb=" SG CYS A 159 " pdb=" CB CYS A 159 " ideal model delta sinusoidal sigma weight residual -86.00 -162.32 76.32 1 1.00e+01 1.00e-02 7.33e+01 dihedral pdb=" CB CYS A 195 " pdb=" SG CYS A 195 " pdb=" SG CYS A 213 " pdb=" CB CYS A 213 " ideal model delta sinusoidal sigma weight residual 93.00 40.91 52.09 1 1.00e+01 1.00e-02 3.70e+01 ... (remaining 6701 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.093: 1684 0.093 - 0.185: 72 0.185 - 0.278: 7 0.278 - 0.371: 1 0.371 - 0.463: 2 Chirality restraints: 1766 Sorted by residual: chirality pdb=" C1 NAG A 803 " pdb=" ND2 ASN A 573 " pdb=" C2 NAG A 803 " pdb=" O5 NAG A 803 " both_signs ideal model delta sigma weight residual False -2.40 -1.94 -0.46 2.00e-01 2.50e+01 5.37e+00 chirality pdb=" C1 NAG E 2 " pdb=" O4 NAG E 1 " pdb=" C2 NAG E 2 " pdb=" O5 NAG E 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.36 -0.04 2.00e-02 2.50e+03 4.95e+00 chirality pdb=" C1 NAG A 805 " pdb=" ND2 ASN A 506 " pdb=" C2 NAG A 805 " pdb=" O5 NAG A 805 " both_signs ideal model delta sigma weight residual False -2.40 -1.96 -0.44 2.00e-01 2.50e+01 4.93e+00 ... (remaining 1763 not shown) Planarity restraints: 1831 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE A 210 " -0.034 5.00e-02 4.00e+02 5.10e-02 4.17e+00 pdb=" N PRO A 211 " 0.088 5.00e-02 4.00e+02 pdb=" CA PRO A 211 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO A 211 " -0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CG GLU D 40 " -0.008 2.00e-02 2.50e+03 1.70e-02 2.88e+00 pdb=" CD GLU D 40 " 0.029 2.00e-02 2.50e+03 pdb=" OE1 GLU D 40 " -0.011 2.00e-02 2.50e+03 pdb=" OE2 GLU D 40 " -0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN A 264 " 0.008 2.00e-02 2.50e+03 1.67e-02 2.80e+00 pdb=" C ASN A 264 " -0.029 2.00e-02 2.50e+03 pdb=" O ASN A 264 " 0.011 2.00e-02 2.50e+03 pdb=" N THR A 265 " 0.010 2.00e-02 2.50e+03 ... (remaining 1828 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 1638 2.75 - 3.29: 10552 3.29 - 3.83: 18062 3.83 - 4.36: 21018 4.36 - 4.90: 36426 Nonbonded interactions: 87696 Sorted by model distance: nonbonded pdb=" OG SER C 113 " pdb=" OE1 GLN C 116 " model vdw 2.218 3.040 nonbonded pdb=" O GLN B 464 " pdb=" ND2 ASN C 207 " model vdw 2.222 3.120 nonbonded pdb=" N GLU D 9 " pdb=" OE1 GLU D 9 " model vdw 2.243 3.120 nonbonded pdb=" O SER A 235 " pdb=" OG SER A 238 " model vdw 2.245 3.040 nonbonded pdb=" O ILE C 34 " pdb=" OH TYR C 90 " model vdw 2.257 3.040 ... (remaining 87691 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.180 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.100 Check model and map are aligned: 0.020 Set scattering table: 0.030 Process input model: 10.530 Find NCS groups from input model: 0.040 Set up NCS constraints: 0.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:5.970 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 18.890 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8666 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.215 11011 Z= 0.248 Angle : 0.695 9.124 15041 Z= 0.350 Chirality : 0.047 0.463 1766 Planarity : 0.004 0.051 1824 Dihedral : 16.423 113.692 4211 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 8.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.70 % Favored : 94.30 % Rotamer: Outliers : 1.33 % Allowed : 15.68 % Favored : 82.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.45 (0.24), residues: 1299 helix: 1.79 (0.20), residues: 682 sheet: -0.72 (0.49), residues: 108 loop : -1.61 (0.27), residues: 509 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG B 108 TYR 0.020 0.001 TYR D 47 PHE 0.024 0.001 PHE A 302 TRP 0.011 0.001 TRP B 203 HIS 0.005 0.001 HIS A 553 Details of bonding type rmsd covalent geometry : bond 0.00492 (10994) covalent geometry : angle 0.68339 (15001) SS BOND : bond 0.00460 ( 5) SS BOND : angle 1.47570 ( 10) hydrogen bonds : bond 0.17039 ( 591) hydrogen bonds : angle 6.01632 ( 1704) Misc. bond : bond 0.00444 ( 2) link_BETA1-3 : bond 0.00292 ( 1) link_BETA1-3 : angle 1.22827 ( 3) link_BETA1-4 : bond 0.02676 ( 1) link_BETA1-4 : angle 1.90184 ( 3) link_BETA1-6 : bond 0.00660 ( 1) link_BETA1-6 : angle 0.87168 ( 3) link_NAG-ASN : bond 0.00726 ( 7) link_NAG-ASN : angle 3.18872 ( 21) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 113 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 98 time to evaluate : 0.334 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 95 MET cc_start: 0.8876 (tpp) cc_final: 0.8495 (mmt) REVERT: A 237 GLN cc_start: 0.9025 (tp40) cc_final: 0.8155 (tm-30) REVERT: B 112 GLN cc_start: 0.8641 (mt0) cc_final: 0.8433 (pt0) REVERT: B 159 TYR cc_start: 0.4058 (t80) cc_final: 0.3738 (t80) REVERT: C 96 LYS cc_start: 0.7423 (mttt) cc_final: 0.7003 (tppt) REVERT: C 115 ARG cc_start: 0.8344 (mtm-85) cc_final: 0.7160 (ttt180) outliers start: 15 outliers final: 7 residues processed: 111 average time/residue: 0.5837 time to fit residues: 69.5529 Evaluate side-chains 90 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 83 time to evaluate : 0.312 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 222 HIS Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 586 CYS Chi-restraints excluded: chain A residue 626 ARG Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 226 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 130 random chunks: chunk 98 optimal weight: 3.9990 chunk 107 optimal weight: 2.9990 chunk 10 optimal weight: 0.5980 chunk 66 optimal weight: 1.9990 chunk 124 optimal weight: 6.9990 chunk 103 optimal weight: 3.9990 chunk 77 optimal weight: 0.8980 chunk 122 optimal weight: 3.9990 chunk 91 optimal weight: 6.9990 chunk 55 optimal weight: 4.9990 chunk 129 optimal weight: 7.9990 overall best weight: 2.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 222 HIS A 387 ASN ** B 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 33 ASN D 50 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3285 r_free = 0.3285 target = 0.074072 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2871 r_free = 0.2871 target = 0.055126 restraints weight = 28275.402| |-----------------------------------------------------------------------------| r_work (start): 0.2843 rms_B_bonded: 2.48 r_work: 0.2728 rms_B_bonded: 2.98 restraints_weight: 0.5000 r_work: 0.2622 rms_B_bonded: 4.77 restraints_weight: 0.2500 r_work (final): 0.2622 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8736 moved from start: 0.1070 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.064 11011 Z= 0.237 Angle : 0.669 10.451 15041 Z= 0.342 Chirality : 0.046 0.443 1766 Planarity : 0.005 0.057 1824 Dihedral : 11.907 99.745 1915 Min Nonbonded Distance : 2.415 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.39 % Favored : 94.61 % Rotamer: Outliers : 4.52 % Allowed : 13.82 % Favored : 81.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.62 (0.24), residues: 1299 helix: 1.92 (0.20), residues: 695 sheet: -0.84 (0.47), residues: 124 loop : -1.56 (0.29), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG B 108 TYR 0.017 0.002 TYR B 466 PHE 0.030 0.002 PHE A 302 TRP 0.012 0.001 TRP B 203 HIS 0.008 0.001 HIS A 449 Details of bonding type rmsd covalent geometry : bond 0.00563 (10994) covalent geometry : angle 0.65450 (15001) SS BOND : bond 0.00609 ( 5) SS BOND : angle 1.26187 ( 10) hydrogen bonds : bond 0.05296 ( 591) hydrogen bonds : angle 4.40681 ( 1704) Misc. bond : bond 0.00034 ( 2) link_BETA1-3 : bond 0.01222 ( 1) link_BETA1-3 : angle 1.90012 ( 3) link_BETA1-4 : bond 0.00945 ( 1) link_BETA1-4 : angle 1.95094 ( 3) link_BETA1-6 : bond 0.00670 ( 1) link_BETA1-6 : angle 2.36438 ( 3) link_NAG-ASN : bond 0.00721 ( 7) link_NAG-ASN : angle 3.42718 ( 21) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 86 time to evaluate : 0.378 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 237 GLN cc_start: 0.9072 (tp40) cc_final: 0.7933 (tm-30) REVERT: A 414 ARG cc_start: 0.8950 (OUTLIER) cc_final: 0.8211 (mtm110) REVERT: A 626 ARG cc_start: 0.9353 (OUTLIER) cc_final: 0.8948 (mtt-85) REVERT: B 159 TYR cc_start: 0.3873 (t80) cc_final: 0.3569 (t80) REVERT: C 96 LYS cc_start: 0.7521 (mttt) cc_final: 0.6956 (tppt) outliers start: 51 outliers final: 19 residues processed: 126 average time/residue: 0.4321 time to fit residues: 59.9610 Evaluate side-chains 97 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 76 time to evaluate : 0.263 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 LEU Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 343 MET Chi-restraints excluded: chain A residue 414 ARG Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 586 CYS Chi-restraints excluded: chain A residue 603 SER Chi-restraints excluded: chain A residue 626 ARG Chi-restraints excluded: chain A residue 663 ILE Chi-restraints excluded: chain B residue 194 ASP Chi-restraints excluded: chain B residue 254 SER Chi-restraints excluded: chain B residue 257 ASP Chi-restraints excluded: chain B residue 263 CYS Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 437 ILE Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 137 ILE Chi-restraints excluded: chain D residue 13 ASN Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 100 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 130 random chunks: chunk 11 optimal weight: 0.7980 chunk 17 optimal weight: 0.7980 chunk 7 optimal weight: 0.9980 chunk 0 optimal weight: 4.9990 chunk 83 optimal weight: 5.9990 chunk 16 optimal weight: 0.8980 chunk 92 optimal weight: 0.0070 chunk 55 optimal weight: 1.9990 chunk 120 optimal weight: 4.9990 chunk 18 optimal weight: 0.8980 chunk 51 optimal weight: 4.9990 overall best weight: 0.6798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 222 HIS ** B 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.076246 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.2918 r_free = 0.2918 target = 0.057181 restraints weight = 28146.606| |-----------------------------------------------------------------------------| r_work (start): 0.2892 rms_B_bonded: 2.53 r_work: 0.2779 rms_B_bonded: 3.02 restraints_weight: 0.5000 r_work: 0.2673 rms_B_bonded: 4.85 restraints_weight: 0.2500 r_work (final): 0.2673 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8704 moved from start: 0.1238 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 11011 Z= 0.124 Angle : 0.584 10.771 15041 Z= 0.296 Chirality : 0.042 0.415 1766 Planarity : 0.004 0.054 1824 Dihedral : 10.500 92.532 1908 Min Nonbonded Distance : 2.384 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.00 % Favored : 95.00 % Rotamer: Outliers : 3.37 % Allowed : 15.41 % Favored : 81.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.86 (0.25), residues: 1299 helix: 2.13 (0.20), residues: 695 sheet: -0.84 (0.47), residues: 124 loop : -1.45 (0.29), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 108 TYR 0.014 0.001 TYR A 569 PHE 0.027 0.001 PHE A 302 TRP 0.010 0.001 TRP B 203 HIS 0.005 0.001 HIS A 553 Details of bonding type rmsd covalent geometry : bond 0.00275 (10994) covalent geometry : angle 0.57086 (15001) SS BOND : bond 0.00636 ( 5) SS BOND : angle 0.73089 ( 10) hydrogen bonds : bond 0.04422 ( 591) hydrogen bonds : angle 4.12014 ( 1704) Misc. bond : bond 0.00029 ( 2) link_BETA1-3 : bond 0.00591 ( 1) link_BETA1-3 : angle 1.24816 ( 3) link_BETA1-4 : bond 0.00019 ( 1) link_BETA1-4 : angle 1.35608 ( 3) link_BETA1-6 : bond 0.01145 ( 1) link_BETA1-6 : angle 2.68203 ( 3) link_NAG-ASN : bond 0.00571 ( 7) link_NAG-ASN : angle 3.15330 ( 21) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 127 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 89 time to evaluate : 0.441 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 186 GLU cc_start: 0.8628 (pm20) cc_final: 0.8221 (pm20) REVERT: A 237 GLN cc_start: 0.8978 (tp40) cc_final: 0.7957 (tm-30) REVERT: A 500 GLU cc_start: 0.9172 (tp30) cc_final: 0.8916 (tp30) REVERT: A 626 ARG cc_start: 0.9248 (OUTLIER) cc_final: 0.8883 (mtt-85) REVERT: B 112 GLN cc_start: 0.8564 (mt0) cc_final: 0.8229 (pt0) REVERT: B 159 TYR cc_start: 0.3896 (t80) cc_final: 0.3597 (t80) REVERT: C 96 LYS cc_start: 0.7448 (mttt) cc_final: 0.6933 (tppt) REVERT: C 218 TYR cc_start: 0.9304 (m-80) cc_final: 0.9094 (m-80) outliers start: 38 outliers final: 17 residues processed: 120 average time/residue: 0.4836 time to fit residues: 63.3578 Evaluate side-chains 96 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 78 time to evaluate : 0.417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 72 VAL Chi-restraints excluded: chain A residue 107 LEU Chi-restraints excluded: chain A residue 121 LEU Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 586 CYS Chi-restraints excluded: chain A residue 603 SER Chi-restraints excluded: chain A residue 626 ARG Chi-restraints excluded: chain B residue 194 ASP Chi-restraints excluded: chain B residue 254 SER Chi-restraints excluded: chain B residue 263 CYS Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 437 ILE Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 137 ILE Chi-restraints excluded: chain C residue 214 LEU Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 100 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 130 random chunks: chunk 54 optimal weight: 4.9990 chunk 45 optimal weight: 3.9990 chunk 82 optimal weight: 5.9990 chunk 4 optimal weight: 5.9990 chunk 26 optimal weight: 0.8980 chunk 60 optimal weight: 3.9990 chunk 21 optimal weight: 1.9990 chunk 84 optimal weight: 0.9990 chunk 102 optimal weight: 7.9990 chunk 33 optimal weight: 0.8980 chunk 90 optimal weight: 2.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 243 ASN A 387 ASN ** B 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 405 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.074908 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2881 r_free = 0.2881 target = 0.055819 restraints weight = 28532.770| |-----------------------------------------------------------------------------| r_work (start): 0.2855 rms_B_bonded: 2.53 r_work: 0.2741 rms_B_bonded: 3.01 restraints_weight: 0.5000 r_work: 0.2635 rms_B_bonded: 4.82 restraints_weight: 0.2500 r_work (final): 0.2635 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8727 moved from start: 0.1456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 11011 Z= 0.183 Angle : 0.621 10.954 15041 Z= 0.313 Chirality : 0.044 0.421 1766 Planarity : 0.004 0.058 1824 Dihedral : 9.921 87.649 1908 Min Nonbonded Distance : 2.344 Molprobity Statistics. All-atom Clashscore : 5.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.93 % Favored : 95.07 % Rotamer: Outliers : 4.16 % Allowed : 15.68 % Favored : 80.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.89 (0.24), residues: 1299 helix: 2.15 (0.20), residues: 695 sheet: -0.86 (0.46), residues: 123 loop : -1.42 (0.29), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG B 108 TYR 0.016 0.001 TYR B 466 PHE 0.027 0.001 PHE A 302 TRP 0.012 0.001 TRP B 203 HIS 0.006 0.001 HIS A 449 Details of bonding type rmsd covalent geometry : bond 0.00438 (10994) covalent geometry : angle 0.60527 (15001) SS BOND : bond 0.00690 ( 5) SS BOND : angle 1.19863 ( 10) hydrogen bonds : bond 0.04588 ( 591) hydrogen bonds : angle 4.09776 ( 1704) Misc. bond : bond 0.00012 ( 2) link_BETA1-3 : bond 0.00871 ( 1) link_BETA1-3 : angle 1.87812 ( 3) link_BETA1-4 : bond 0.00462 ( 1) link_BETA1-4 : angle 1.85538 ( 3) link_BETA1-6 : bond 0.01137 ( 1) link_BETA1-6 : angle 3.01498 ( 3) link_NAG-ASN : bond 0.00611 ( 7) link_NAG-ASN : angle 3.43220 ( 21) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 86 time to evaluate : 0.383 Fit side-chains revert: symmetry clash REVERT: A 186 GLU cc_start: 0.8648 (pm20) cc_final: 0.8423 (pm20) REVERT: A 237 GLN cc_start: 0.8960 (tp40) cc_final: 0.7980 (tm-30) REVERT: A 414 ARG cc_start: 0.8924 (OUTLIER) cc_final: 0.8032 (mtm110) REVERT: A 500 GLU cc_start: 0.9181 (tp30) cc_final: 0.8901 (tp30) REVERT: A 626 ARG cc_start: 0.9272 (OUTLIER) cc_final: 0.8961 (mtt90) REVERT: B 159 TYR cc_start: 0.3893 (t80) cc_final: 0.3514 (t80) REVERT: B 278 ARG cc_start: 0.5902 (OUTLIER) cc_final: 0.3381 (mpt180) REVERT: C 96 LYS cc_start: 0.7480 (mttt) cc_final: 0.6905 (tppt) outliers start: 47 outliers final: 18 residues processed: 125 average time/residue: 0.4902 time to fit residues: 67.4101 Evaluate side-chains 102 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 81 time to evaluate : 0.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 LEU Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 414 ARG Chi-restraints excluded: chain A residue 586 CYS Chi-restraints excluded: chain A residue 603 SER Chi-restraints excluded: chain A residue 626 ARG Chi-restraints excluded: chain A residue 663 ILE Chi-restraints excluded: chain B residue 194 ASP Chi-restraints excluded: chain B residue 254 SER Chi-restraints excluded: chain B residue 263 CYS Chi-restraints excluded: chain B residue 274 THR Chi-restraints excluded: chain B residue 278 ARG Chi-restraints excluded: chain B residue 437 ILE Chi-restraints excluded: chain B residue 458 ASP Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 137 ILE Chi-restraints excluded: chain C residue 243 LEU Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 100 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 130 random chunks: chunk 6 optimal weight: 0.8980 chunk 76 optimal weight: 2.9990 chunk 71 optimal weight: 10.0000 chunk 31 optimal weight: 1.9990 chunk 93 optimal weight: 1.9990 chunk 33 optimal weight: 4.9990 chunk 10 optimal weight: 0.9990 chunk 57 optimal weight: 6.9990 chunk 111 optimal weight: 0.9980 chunk 11 optimal weight: 0.9980 chunk 72 optimal weight: 0.9990 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN A 222 HIS A 358 ASN ** B 204 ASN ** 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 = 0.3315 r_free = 0.3315 target = 0.075720 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.2904 r_free = 0.2904 target = 0.056696 restraints weight = 28166.702| |-----------------------------------------------------------------------------| r_work (start): 0.2878 rms_B_bonded: 2.52 r_work: 0.2765 rms_B_bonded: 3.01 restraints_weight: 0.5000 r_work: 0.2659 rms_B_bonded: 4.82 restraints_weight: 0.2500 r_work (final): 0.2659 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8711 moved from start: 0.1527 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 11011 Z= 0.139 Angle : 0.596 10.868 15041 Z= 0.302 Chirality : 0.043 0.417 1766 Planarity : 0.004 0.055 1824 Dihedral : 9.241 80.038 1908 Min Nonbonded Distance : 2.315 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 3.72 % Allowed : 16.39 % Favored : 79.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.03 (0.25), residues: 1299 helix: 2.28 (0.20), residues: 687 sheet: -0.86 (0.46), residues: 123 loop : -1.30 (0.29), residues: 489 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG B 108 TYR 0.014 0.001 TYR B 225 PHE 0.026 0.001 PHE A 302 TRP 0.011 0.001 TRP B 203 HIS 0.005 0.001 HIS A 553 Details of bonding type rmsd covalent geometry : bond 0.00322 (10994) covalent geometry : angle 0.58053 (15001) SS BOND : bond 0.00560 ( 5) SS BOND : angle 0.99907 ( 10) hydrogen bonds : bond 0.04236 ( 591) hydrogen bonds : angle 4.02158 ( 1704) Misc. bond : bond 0.00014 ( 2) link_BETA1-3 : bond 0.00871 ( 1) link_BETA1-3 : angle 1.95409 ( 3) link_BETA1-4 : bond 0.00049 ( 1) link_BETA1-4 : angle 1.45728 ( 3) link_BETA1-6 : bond 0.01193 ( 1) link_BETA1-6 : angle 3.36293 ( 3) link_NAG-ASN : bond 0.00593 ( 7) link_NAG-ASN : angle 3.28532 ( 21) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 128 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 86 time to evaluate : 0.472 Fit side-chains revert: symmetry clash REVERT: A 186 GLU cc_start: 0.8654 (pm20) cc_final: 0.8246 (pm20) REVERT: A 237 GLN cc_start: 0.8933 (tp40) cc_final: 0.7794 (tm-30) REVERT: A 500 GLU cc_start: 0.9188 (tp30) cc_final: 0.8900 (tp30) REVERT: B 112 GLN cc_start: 0.8632 (mt0) cc_final: 0.8211 (pt0) REVERT: B 159 TYR cc_start: 0.3863 (t80) cc_final: 0.3499 (t80) REVERT: B 278 ARG cc_start: 0.5920 (OUTLIER) cc_final: 0.3131 (mpt180) REVERT: C 96 LYS cc_start: 0.7161 (mttt) cc_final: 0.6670 (tppt) REVERT: C 192 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8968 (tt) REVERT: C 236 LEU cc_start: 0.9438 (OUTLIER) cc_final: 0.9225 (tt) outliers start: 42 outliers final: 17 residues processed: 118 average time/residue: 0.5111 time to fit residues: 65.8342 Evaluate side-chains 102 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 82 time to evaluate : 0.423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 118 ILE Chi-restraints excluded: chain A residue 121 LEU Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 586 CYS Chi-restraints excluded: chain A residue 603 SER Chi-restraints excluded: chain B residue 194 ASP Chi-restraints excluded: chain B residue 254 SER Chi-restraints excluded: chain B residue 263 CYS Chi-restraints excluded: chain B residue 278 ARG Chi-restraints excluded: chain B residue 437 ILE Chi-restraints excluded: chain B residue 458 ASP Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 137 ILE Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain C residue 236 LEU Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 100 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 130 random chunks: chunk 9 optimal weight: 0.0070 chunk 0 optimal weight: 4.9990 chunk 85 optimal weight: 10.0000 chunk 41 optimal weight: 5.9990 chunk 96 optimal weight: 5.9990 chunk 61 optimal weight: 4.9990 chunk 6 optimal weight: 0.8980 chunk 101 optimal weight: 2.9990 chunk 59 optimal weight: 4.9990 chunk 23 optimal weight: 3.9990 chunk 90 optimal weight: 2.9990 overall best weight: 2.1804 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 204 ASN ** 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 = 0.3272 r_free = 0.3272 target = 0.073603 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2846 r_free = 0.2846 target = 0.054373 restraints weight = 28634.799| |-----------------------------------------------------------------------------| r_work (start): 0.2822 rms_B_bonded: 2.53 r_work: 0.2708 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work: 0.2601 rms_B_bonded: 4.78 restraints_weight: 0.2500 r_work (final): 0.2601 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8761 moved from start: 0.1719 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.066 11011 Z= 0.237 Angle : 0.669 11.408 15041 Z= 0.339 Chirality : 0.047 0.440 1766 Planarity : 0.004 0.058 1824 Dihedral : 8.863 72.319 1904 Min Nonbonded Distance : 2.296 Molprobity Statistics. All-atom Clashscore : 6.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.47 % Favored : 94.53 % Rotamer: Outliers : 4.52 % Allowed : 15.94 % Favored : 79.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.91 (0.24), residues: 1299 helix: 2.14 (0.20), residues: 692 sheet: -0.91 (0.46), residues: 123 loop : -1.31 (0.29), residues: 484 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG B 108 TYR 0.022 0.002 TYR B 466 PHE 0.026 0.002 PHE A 302 TRP 0.012 0.001 TRP B 203 HIS 0.007 0.001 HIS A 449 Details of bonding type rmsd covalent geometry : bond 0.00567 (10994) covalent geometry : angle 0.65002 (15001) SS BOND : bond 0.00973 ( 5) SS BOND : angle 1.55782 ( 10) hydrogen bonds : bond 0.04917 ( 591) hydrogen bonds : angle 4.13077 ( 1704) Misc. bond : bond 0.00021 ( 2) link_BETA1-3 : bond 0.00963 ( 1) link_BETA1-3 : angle 2.40582 ( 3) link_BETA1-4 : bond 0.00794 ( 1) link_BETA1-4 : angle 2.11425 ( 3) link_BETA1-6 : bond 0.00797 ( 1) link_BETA1-6 : angle 3.80094 ( 3) link_NAG-ASN : bond 0.00670 ( 7) link_NAG-ASN : angle 3.78271 ( 21) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 86 time to evaluate : 0.426 Fit side-chains revert: symmetry clash REVERT: A 186 GLU cc_start: 0.8665 (pm20) cc_final: 0.8459 (pm20) REVERT: A 237 GLN cc_start: 0.8963 (tp40) cc_final: 0.7883 (tm-30) REVERT: A 454 GLN cc_start: 0.8949 (OUTLIER) cc_final: 0.8648 (pt0) REVERT: A 500 GLU cc_start: 0.9216 (tp30) cc_final: 0.8935 (tp30) REVERT: B 159 TYR cc_start: 0.3939 (t80) cc_final: 0.3533 (t80) REVERT: B 278 ARG cc_start: 0.5818 (OUTLIER) cc_final: 0.3073 (mpt180) REVERT: C 96 LYS cc_start: 0.7209 (mttt) cc_final: 0.6694 (tppt) outliers start: 51 outliers final: 21 residues processed: 126 average time/residue: 0.4734 time to fit residues: 65.4913 Evaluate side-chains 103 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 80 time to evaluate : 0.460 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 118 ILE Chi-restraints excluded: chain A residue 121 LEU Chi-restraints excluded: chain A residue 247 VAL Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 454 GLN Chi-restraints excluded: chain A residue 586 CYS Chi-restraints excluded: chain A residue 603 SER Chi-restraints excluded: chain A residue 663 ILE Chi-restraints excluded: chain B residue 139 MET Chi-restraints excluded: chain B residue 194 ASP Chi-restraints excluded: chain B residue 254 SER Chi-restraints excluded: chain B residue 263 CYS Chi-restraints excluded: chain B residue 278 ARG Chi-restraints excluded: chain B residue 437 ILE Chi-restraints excluded: chain B residue 458 ASP Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 137 ILE Chi-restraints excluded: chain C residue 243 LEU Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 100 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 130 random chunks: chunk 1 optimal weight: 3.9990 chunk 16 optimal weight: 0.7980 chunk 11 optimal weight: 1.9990 chunk 115 optimal weight: 4.9990 chunk 49 optimal weight: 3.9990 chunk 103 optimal weight: 0.8980 chunk 88 optimal weight: 4.9990 chunk 59 optimal weight: 1.9990 chunk 26 optimal weight: 0.6980 chunk 72 optimal weight: 4.9990 chunk 31 optimal weight: 1.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 222 HIS B 112 GLN ** B 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3299 r_free = 0.3299 target = 0.074960 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2880 r_free = 0.2880 target = 0.055803 restraints weight = 28163.415| |-----------------------------------------------------------------------------| r_work (start): 0.2855 rms_B_bonded: 2.52 r_work: 0.2742 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work: 0.2635 rms_B_bonded: 4.80 restraints_weight: 0.2500 r_work (final): 0.2635 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8735 moved from start: 0.1738 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 11011 Z= 0.160 Angle : 0.619 11.010 15041 Z= 0.315 Chirality : 0.044 0.422 1766 Planarity : 0.004 0.054 1824 Dihedral : 8.308 69.116 1904 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 3.19 % Allowed : 17.54 % Favored : 79.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.00 (0.25), residues: 1299 helix: 2.24 (0.20), residues: 687 sheet: -0.92 (0.46), residues: 123 loop : -1.27 (0.29), residues: 489 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG B 108 TYR 0.015 0.001 TYR A 569 PHE 0.027 0.001 PHE A 302 TRP 0.011 0.001 TRP B 203 HIS 0.005 0.001 HIS A 553 Details of bonding type rmsd covalent geometry : bond 0.00376 (10994) covalent geometry : angle 0.60237 (15001) SS BOND : bond 0.00743 ( 5) SS BOND : angle 1.40927 ( 10) hydrogen bonds : bond 0.04405 ( 591) hydrogen bonds : angle 4.06062 ( 1704) Misc. bond : bond 0.00009 ( 2) link_BETA1-3 : bond 0.00984 ( 1) link_BETA1-3 : angle 2.04742 ( 3) link_BETA1-4 : bond 0.00015 ( 1) link_BETA1-4 : angle 1.58723 ( 3) link_BETA1-6 : bond 0.00844 ( 1) link_BETA1-6 : angle 3.43476 ( 3) link_NAG-ASN : bond 0.00603 ( 7) link_NAG-ASN : angle 3.44588 ( 21) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 85 time to evaluate : 0.379 Fit side-chains revert: symmetry clash REVERT: A 237 GLN cc_start: 0.8940 (tp40) cc_final: 0.7884 (tm-30) REVERT: A 500 GLU cc_start: 0.9206 (tp30) cc_final: 0.8908 (tp30) REVERT: C 96 LYS cc_start: 0.7154 (mttt) cc_final: 0.6632 (tppt) outliers start: 36 outliers final: 21 residues processed: 111 average time/residue: 0.5016 time to fit residues: 60.9345 Evaluate side-chains 101 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 80 time to evaluate : 0.311 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 118 ILE Chi-restraints excluded: chain A residue 121 LEU Chi-restraints excluded: chain A residue 147 VAL Chi-restraints excluded: chain A residue 242 ILE Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 586 CYS Chi-restraints excluded: chain A residue 603 SER Chi-restraints excluded: chain B residue 112 GLN Chi-restraints excluded: chain B residue 194 ASP Chi-restraints excluded: chain B residue 254 SER Chi-restraints excluded: chain B residue 263 CYS Chi-restraints excluded: chain B residue 437 ILE Chi-restraints excluded: chain B residue 458 ASP Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 137 ILE Chi-restraints excluded: chain C residue 206 LEU Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 100 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 130 random chunks: chunk 111 optimal weight: 2.9990 chunk 127 optimal weight: 4.9990 chunk 23 optimal weight: 0.8980 chunk 89 optimal weight: 7.9990 chunk 116 optimal weight: 0.7980 chunk 112 optimal weight: 0.6980 chunk 113 optimal weight: 2.9990 chunk 15 optimal weight: 3.9990 chunk 49 optimal weight: 3.9990 chunk 50 optimal weight: 0.8980 chunk 122 optimal weight: 1.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 112 GLN ** B 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3304 r_free = 0.3304 target = 0.075194 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2889 r_free = 0.2889 target = 0.056143 restraints weight = 28157.721| |-----------------------------------------------------------------------------| r_work (start): 0.2863 rms_B_bonded: 2.52 r_work: 0.2749 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work: 0.2642 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.2642 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8721 moved from start: 0.1800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 11011 Z= 0.148 Angle : 0.625 10.859 15041 Z= 0.314 Chirality : 0.044 0.411 1766 Planarity : 0.004 0.057 1824 Dihedral : 7.982 68.826 1904 Min Nonbonded Distance : 2.472 Molprobity Statistics. All-atom Clashscore : 5.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.93 % Favored : 95.07 % Rotamer: Outliers : 2.66 % Allowed : 19.04 % Favored : 78.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.04 (0.25), residues: 1299 helix: 2.27 (0.20), residues: 688 sheet: -0.94 (0.46), residues: 123 loop : -1.25 (0.29), residues: 488 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG B 108 TYR 0.015 0.001 TYR B 225 PHE 0.027 0.001 PHE A 302 TRP 0.012 0.001 TRP B 203 HIS 0.005 0.001 HIS A 553 Details of bonding type rmsd covalent geometry : bond 0.00346 (10994) covalent geometry : angle 0.60884 (15001) SS BOND : bond 0.00787 ( 5) SS BOND : angle 1.47186 ( 10) hydrogen bonds : bond 0.04259 ( 591) hydrogen bonds : angle 4.03005 ( 1704) Misc. bond : bond 0.00007 ( 2) link_BETA1-3 : bond 0.00797 ( 1) link_BETA1-3 : angle 1.97729 ( 3) link_BETA1-4 : bond 0.00046 ( 1) link_BETA1-4 : angle 1.50655 ( 3) link_BETA1-6 : bond 0.01069 ( 1) link_BETA1-6 : angle 3.12285 ( 3) link_NAG-ASN : bond 0.00619 ( 7) link_NAG-ASN : angle 3.37595 ( 21) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 81 time to evaluate : 0.456 Fit side-chains revert: symmetry clash REVERT: A 237 GLN cc_start: 0.8950 (tp40) cc_final: 0.7900 (tm-30) REVERT: A 500 GLU cc_start: 0.9211 (tp30) cc_final: 0.8906 (tp30) REVERT: C 96 LYS cc_start: 0.7170 (mttt) cc_final: 0.6638 (tppt) REVERT: C 192 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8926 (tt) outliers start: 30 outliers final: 20 residues processed: 102 average time/residue: 0.5077 time to fit residues: 56.8540 Evaluate side-chains 100 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 79 time to evaluate : 0.475 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 118 ILE Chi-restraints excluded: chain A residue 121 LEU Chi-restraints excluded: chain A residue 201 LEU Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 586 CYS Chi-restraints excluded: chain A residue 603 SER Chi-restraints excluded: chain B residue 139 MET Chi-restraints excluded: chain B residue 194 ASP Chi-restraints excluded: chain B residue 254 SER Chi-restraints excluded: chain B residue 263 CYS Chi-restraints excluded: chain B residue 437 ILE Chi-restraints excluded: chain B residue 458 ASP Chi-restraints excluded: chain C residue 99 GLU Chi-restraints excluded: chain C residue 137 ILE Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain C residue 206 LEU Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 100 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 130 random chunks: chunk 112 optimal weight: 3.9990 chunk 56 optimal weight: 4.9990 chunk 11 optimal weight: 0.0670 chunk 80 optimal weight: 0.0570 chunk 83 optimal weight: 5.9990 chunk 74 optimal weight: 0.1980 chunk 42 optimal weight: 3.9990 chunk 45 optimal weight: 0.9990 chunk 68 optimal weight: 0.5980 chunk 85 optimal weight: 0.2980 chunk 116 optimal weight: 1.9990 overall best weight: 0.2436 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 112 GLN ** B 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.078553 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2975 r_free = 0.2975 target = 0.059783 restraints weight = 27897.551| |-----------------------------------------------------------------------------| r_work (start): 0.2950 rms_B_bonded: 2.50 r_work: 0.2841 rms_B_bonded: 3.01 restraints_weight: 0.5000 r_work: 0.2736 rms_B_bonded: 4.85 restraints_weight: 0.2500 r_work (final): 0.2736 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8634 moved from start: 0.1990 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.047 11011 Z= 0.111 Angle : 0.585 10.087 15041 Z= 0.294 Chirality : 0.042 0.375 1766 Planarity : 0.004 0.055 1824 Dihedral : 7.321 74.577 1904 Min Nonbonded Distance : 2.493 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.23 % Favored : 94.77 % Rotamer: Outliers : 1.95 % Allowed : 19.66 % Favored : 78.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.17 (0.25), residues: 1299 helix: 2.39 (0.20), residues: 691 sheet: -0.73 (0.46), residues: 127 loop : -1.27 (0.30), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG B 108 TYR 0.015 0.001 TYR B 225 PHE 0.029 0.001 PHE A 302 TRP 0.010 0.001 TRP B 203 HIS 0.004 0.001 HIS C 58 Details of bonding type rmsd covalent geometry : bond 0.00238 (10994) covalent geometry : angle 0.57437 (15001) SS BOND : bond 0.00558 ( 5) SS BOND : angle 0.75568 ( 10) hydrogen bonds : bond 0.03398 ( 591) hydrogen bonds : angle 3.92084 ( 1704) Misc. bond : bond 0.00048 ( 2) link_BETA1-3 : bond 0.00734 ( 1) link_BETA1-3 : angle 1.37546 ( 3) link_BETA1-4 : bond 0.00527 ( 1) link_BETA1-4 : angle 0.73466 ( 3) link_BETA1-6 : bond 0.00640 ( 1) link_BETA1-6 : angle 2.02252 ( 3) link_NAG-ASN : bond 0.00695 ( 7) link_NAG-ASN : angle 2.85460 ( 21) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 88 time to evaluate : 0.308 Fit side-chains revert: symmetry clash REVERT: A 237 GLN cc_start: 0.8940 (tp40) cc_final: 0.7917 (tm-30) REVERT: A 500 GLU cc_start: 0.9174 (tp30) cc_final: 0.8892 (tp30) REVERT: B 385 ASP cc_start: 0.8779 (m-30) cc_final: 0.8546 (m-30) REVERT: C 96 LYS cc_start: 0.7184 (mttt) cc_final: 0.6731 (tppt) outliers start: 22 outliers final: 11 residues processed: 103 average time/residue: 0.5614 time to fit residues: 63.0081 Evaluate side-chains 92 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 81 time to evaluate : 0.417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 72 VAL Chi-restraints excluded: chain A residue 121 LEU Chi-restraints excluded: chain A residue 201 LEU Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 586 CYS Chi-restraints excluded: chain A residue 603 SER Chi-restraints excluded: chain B residue 437 ILE Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 100 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 130 random chunks: chunk 43 optimal weight: 1.9990 chunk 17 optimal weight: 2.9990 chunk 8 optimal weight: 5.9990 chunk 121 optimal weight: 4.9990 chunk 51 optimal weight: 6.9990 chunk 117 optimal weight: 1.9990 chunk 49 optimal weight: 1.9990 chunk 111 optimal weight: 0.9980 chunk 118 optimal weight: 0.9990 chunk 4 optimal weight: 5.9990 chunk 88 optimal weight: 2.9990 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 112 GLN ** B 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.075343 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.2893 r_free = 0.2893 target = 0.056398 restraints weight = 28185.552| |-----------------------------------------------------------------------------| r_work (start): 0.2867 rms_B_bonded: 2.54 r_work: 0.2756 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work: 0.2648 rms_B_bonded: 4.84 restraints_weight: 0.2500 r_work (final): 0.2648 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8718 moved from start: 0.1941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 11011 Z= 0.185 Angle : 0.645 10.712 15041 Z= 0.325 Chirality : 0.044 0.409 1766 Planarity : 0.004 0.059 1824 Dihedral : 7.428 71.797 1904 Min Nonbonded Distance : 2.480 Molprobity Statistics. All-atom Clashscore : 5.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.77 % Favored : 95.23 % Rotamer: Outliers : 1.59 % Allowed : 20.37 % Favored : 78.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.09 (0.25), residues: 1299 helix: 2.31 (0.20), residues: 690 sheet: -0.87 (0.45), residues: 129 loop : -1.24 (0.30), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG B 108 TYR 0.015 0.001 TYR B 225 PHE 0.026 0.001 PHE A 302 TRP 0.012 0.001 TRP B 203 HIS 0.005 0.001 HIS A 553 Details of bonding type rmsd covalent geometry : bond 0.00443 (10994) covalent geometry : angle 0.63087 (15001) SS BOND : bond 0.00694 ( 5) SS BOND : angle 1.58781 ( 10) hydrogen bonds : bond 0.04162 ( 591) hydrogen bonds : angle 3.98805 ( 1704) Misc. bond : bond 0.00014 ( 2) link_BETA1-3 : bond 0.00600 ( 1) link_BETA1-3 : angle 1.66438 ( 3) link_BETA1-4 : bond 0.00471 ( 1) link_BETA1-4 : angle 1.72413 ( 3) link_BETA1-6 : bond 0.00363 ( 1) link_BETA1-6 : angle 2.17987 ( 3) link_NAG-ASN : bond 0.00614 ( 7) link_NAG-ASN : angle 3.33873 ( 21) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2598 Ramachandran restraints generated. 1299 Oldfield, 0 Emsley, 1299 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 82 time to evaluate : 0.321 Fit side-chains revert: symmetry clash REVERT: A 237 GLN cc_start: 0.8943 (tp40) cc_final: 0.7876 (tm-30) REVERT: A 500 GLU cc_start: 0.9202 (tp30) cc_final: 0.8950 (tp30) REVERT: B 385 ASP cc_start: 0.8909 (m-30) cc_final: 0.8640 (m-30) REVERT: C 96 LYS cc_start: 0.7158 (mttt) cc_final: 0.6721 (tppt) outliers start: 18 outliers final: 12 residues processed: 93 average time/residue: 0.5097 time to fit residues: 51.9577 Evaluate side-chains 92 residues out of total 1130 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 80 time to evaluate : 0.509 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 118 ILE Chi-restraints excluded: chain A residue 121 LEU Chi-restraints excluded: chain A residue 201 LEU Chi-restraints excluded: chain A residue 248 CYS Chi-restraints excluded: chain A residue 586 CYS Chi-restraints excluded: chain B residue 174 LEU Chi-restraints excluded: chain B residue 194 ASP Chi-restraints excluded: chain B residue 437 ILE Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 100 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 130 random chunks: chunk 108 optimal weight: 0.7980 chunk 18 optimal weight: 2.9990 chunk 124 optimal weight: 2.9990 chunk 70 optimal weight: 9.9990 chunk 109 optimal weight: 0.6980 chunk 78 optimal weight: 0.8980 chunk 84 optimal weight: 0.9990 chunk 3 optimal weight: 0.9980 chunk 6 optimal weight: 0.5980 chunk 49 optimal weight: 1.9990 chunk 104 optimal weight: 2.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 112 GLN ** B 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 405 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.076363 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2922 r_free = 0.2922 target = 0.057443 restraints weight = 28213.956| |-----------------------------------------------------------------------------| r_work (start): 0.2896 rms_B_bonded: 2.52 r_work: 0.2784 rms_B_bonded: 3.02 restraints_weight: 0.5000 r_work: 0.2677 rms_B_bonded: 4.83 restraints_weight: 0.2500 r_work (final): 0.2677 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8697 moved from start: 0.1956 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 11011 Z= 0.130 Angle : 0.621 10.518 15041 Z= 0.314 Chirality : 0.043 0.402 1766 Planarity : 0.004 0.060 1824 Dihedral : 7.267 72.296 1904 Min Nonbonded Distance : 2.487 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.93 % Favored : 95.07 % Rotamer: Outliers : 1.68 % Allowed : 20.19 % Favored : 78.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.09 (0.24), residues: 1299 helix: 2.29 (0.20), residues: 690 sheet: -0.82 (0.45), residues: 125 loop : -1.21 (0.30), residues: 484 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG B 108 TYR 0.016 0.001 TYR B 225 PHE 0.027 0.001 PHE A 302 TRP 0.011 0.001 TRP B 203 HIS 0.005 0.001 HIS A 553 Details of bonding type rmsd covalent geometry : bond 0.00304 (10994) covalent geometry : angle 0.60825 (15001) SS BOND : bond 0.00520 ( 5) SS BOND : angle 1.22393 ( 10) hydrogen bonds : bond 0.03898 ( 591) hydrogen bonds : angle 3.96211 ( 1704) Misc. bond : bond 0.00009 ( 2) link_BETA1-3 : bond 0.00659 ( 1) link_BETA1-3 : angle 1.40849 ( 3) link_BETA1-4 : bond 0.00096 ( 1) link_BETA1-4 : angle 1.36963 ( 3) link_BETA1-6 : bond 0.00444 ( 1) link_BETA1-6 : angle 1.93126 ( 3) link_NAG-ASN : bond 0.00611 ( 7) link_NAG-ASN : angle 3.13495 ( 21) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3833.00 seconds wall clock time: 65 minutes 58.19 seconds (3958.19 seconds total)