Starting phenix.real_space_refine on Tue Mar 3 18:44:44 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7wxw_32882/03_2026/7wxw_32882_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/7wxw_32882/03_2026/7wxw_32882.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.84 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7wxw_32882/03_2026/7wxw_32882.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7wxw_32882/03_2026/7wxw_32882.map" model { file = "/net/cci-nas-00/data/ceres_data/7wxw_32882/03_2026/7wxw_32882_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7wxw_32882/03_2026/7wxw_32882_neut.cif" } resolution = 2.84 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= 0.001 sd= 0.020 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 52 5.16 5 C 5176 2.51 5 N 1407 2.21 5 O 1486 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 39 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 8121 Number of models: 1 Model: "" Number of chains: 5 Chain: "R" Number of atoms: 2179 Number of conformers: 1 Conformer: "" Number of residues, atoms: 277, 2179 Classifications: {'peptide': 277} Link IDs: {'PTRANS': 10, 'TRANS': 266} Chain breaks: 1 Chain: "C" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 433 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 4, 'TRANS': 51} Chain: "A" Number of atoms: 1942 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1942 Classifications: {'peptide': 234} Link IDs: {'PTRANS': 6, 'TRANS': 227} Chain breaks: 1 Chain: "D" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 967 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "B" Number of atoms: 2600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2600 Classifications: {'peptide': 338} Link IDs: {'CIS': 1, 'PTRANS': 5, 'TRANS': 331} Time building chain proxies: 1.51, per 1000 atoms: 0.19 Number of scatterers: 8121 At special positions: 0 Unit cell: (84.7, 100.1, 133.1, 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 52 16.00 O 1486 8.00 N 1407 7.00 C 5176 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS R 657 " - pdb=" SG CYS R 733 " distance=2.03 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 96 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.71 Conformation dependent library (CDL) restraints added in 302.0 milliseconds 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1934 Finding SS restraints... Secondary structure from input PDB file: 34 helices and 10 sheets defined 40.8% alpha, 19.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.28 Creating SS restraints... Processing helix chain 'R' and resid 568 through 573 removed outlier: 3.978A pdb=" N LEU R 572 " --> pdb=" O PHE R 569 " (cutoff:3.500A) Processing helix chain 'R' and resid 581 through 610 removed outlier: 3.700A pdb=" N LYS R 586 " --> pdb=" O PHE R 582 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N TRP R 587 " --> pdb=" O PRO R 583 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ILE R 588 " --> pdb=" O VAL R 584 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLY R 594 " --> pdb=" O TYR R 590 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE R 610 " --> pdb=" O ILE R 606 " (cutoff:3.500A) Processing helix chain 'R' and resid 617 through 646 removed outlier: 3.712A pdb=" N THR R 646 " --> pdb=" O ILE R 642 " (cutoff:3.500A) Processing helix chain 'R' and resid 655 through 687 removed outlier: 3.892A pdb=" N ALA R 659 " --> pdb=" O GLY R 655 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N VAL R 661 " --> pdb=" O CYS R 657 " (cutoff:3.500A) Processing helix chain 'R' and resid 694 through 707 removed outlier: 3.573A pdb=" N MET R 698 " --> pdb=" O ALA R 694 " (cutoff:3.500A) Processing helix chain 'R' and resid 708 through 722 removed outlier: 3.556A pdb=" N ILE R 712 " --> pdb=" O GLY R 708 " (cutoff:3.500A) Processing helix chain 'R' and resid 723 through 725 No H-bonds generated for 'chain 'R' and resid 723 through 725' Processing helix chain 'R' and resid 744 through 767 Proline residue: R 750 - end of helix removed outlier: 3.607A pdb=" N ALA R 753 " --> pdb=" O VAL R 749 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ILE R 754 " --> pdb=" O PRO R 750 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL R 755 " --> pdb=" O ALA R 751 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N VAL R 757 " --> pdb=" O ALA R 753 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N VAL R 760 " --> pdb=" O ALA R 756 " (cutoff:3.500A) Processing helix chain 'R' and resid 785 through 794 Processing helix chain 'R' and resid 795 through 801 removed outlier: 4.153A pdb=" N LEU R 799 " --> pdb=" O ILE R 795 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU R 800 " --> pdb=" O LEU R 796 " (cutoff:3.500A) Processing helix chain 'R' and resid 802 through 805 Processing helix chain 'R' and resid 806 through 811 removed outlier: 3.969A pdb=" N THR R 810 " --> pdb=" O PHE R 806 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE R 811 " --> pdb=" O GLY R 807 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 806 through 811' Processing helix chain 'R' and resid 818 through 828 removed outlier: 3.654A pdb=" N PHE R 823 " --> pdb=" O TRP R 819 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ALA R 824 " --> pdb=" O HIS R 820 " (cutoff:3.500A) Processing helix chain 'R' and resid 829 through 838 Processing helix chain 'R' and resid 842 through 854 removed outlier: 3.623A pdb=" N ARG R 846 " --> pdb=" O ASP R 842 " (cutoff:3.500A) Processing helix chain 'C' and resid 9 through 23 Processing helix chain 'C' and resid 31 through 44 removed outlier: 4.029A pdb=" N ALA C 35 " --> pdb=" O SER C 31 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ASP C 36 " --> pdb=" O LYS C 32 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N LEU C 37 " --> pdb=" O ALA C 33 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS C 41 " --> pdb=" O LEU C 37 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU C 42 " --> pdb=" O MET C 38 " (cutoff:3.500A) Processing helix chain 'C' and resid 55 through 59 removed outlier: 3.538A pdb=" N ASN C 59 " --> pdb=" O ALA C 56 " (cutoff:3.500A) Processing helix chain 'A' and resid 13 through 39 removed outlier: 3.629A pdb=" N GLN A 29 " --> pdb=" O MET A 25 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS A 32 " --> pdb=" O LYS A 28 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLN A 35 " --> pdb=" O GLN A 31 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N VAL A 36 " --> pdb=" O LYS A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 52 through 61 removed outlier: 3.780A pdb=" N ILE A 56 " --> pdb=" O GLY A 52 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL A 57 " --> pdb=" O LYS A 53 " (cutoff:3.500A) Processing helix chain 'A' and resid 62 through 64 No H-bonds generated for 'chain 'A' and resid 62 through 64' Processing helix chain 'A' and resid 234 through 239 removed outlier: 3.676A pdb=" N CYS A 237 " --> pdb=" O TRP A 234 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASN A 239 " --> pdb=" O GLN A 236 " (cutoff:3.500A) Processing helix chain 'A' and resid 265 through 278 removed outlier: 3.547A pdb=" N SER A 275 " --> pdb=" O ASN A 271 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE A 276 " --> pdb=" O ASP A 272 " (cutoff:3.500A) Processing helix chain 'A' and resid 293 through 304 removed outlier: 3.993A pdb=" N LEU A 297 " --> pdb=" O LYS A 293 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA A 298 " --> pdb=" O GLN A 294 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLU A 299 " --> pdb=" O ASP A 295 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLY A 304 " --> pdb=" O LYS A 300 " (cutoff:3.500A) Processing helix chain 'A' and resid 307 through 311 Processing helix chain 'A' and resid 312 through 318 removed outlier: 3.677A pdb=" N TYR A 318 " --> pdb=" O PHE A 315 " (cutoff:3.500A) Processing helix chain 'A' and resid 331 through 352 removed outlier: 3.710A pdb=" N THR A 335 " --> pdb=" O ASP A 331 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ILE A 341 " --> pdb=" O ALA A 337 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ARG A 342 " --> pdb=" O LYS A 338 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ILE A 348 " --> pdb=" O GLU A 344 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N SER A 352 " --> pdb=" O ILE A 348 " (cutoff:3.500A) Processing helix chain 'A' and resid 370 through 390 removed outlier: 3.640A pdb=" N ARG A 374 " --> pdb=" O GLU A 370 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ILE A 375 " --> pdb=" O ASN A 371 " (cutoff:3.500A) Processing helix chain 'D' and resid 28 through 32 removed outlier: 3.669A pdb=" N ASN D 31 " --> pdb=" O THR D 28 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N TYR D 32 " --> pdb=" O PHE D 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 28 through 32' Processing helix chain 'D' and resid 62 through 65 removed outlier: 3.734A pdb=" N LYS D 65 " --> pdb=" O GLY D 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 62 through 65' Processing helix chain 'D' and resid 87 through 91 removed outlier: 3.551A pdb=" N THR D 91 " --> pdb=" O PRO D 88 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 24 removed outlier: 3.684A pdb=" N ALA B 24 " --> pdb=" O ASP B 20 " (cutoff:3.500A) Processing helix chain 'B' and resid 29 through 34 Processing helix chain 'B' and resid 35 through 37 No H-bonds generated for 'chain 'B' and resid 35 through 37' Processing sheet with id=AA1, first strand: chain 'A' and resid 210 through 214 removed outlier: 6.379A pdb=" N HIS A 41 " --> pdb=" O HIS A 220 " (cutoff:3.500A) removed outlier: 7.924A pdb=" N PHE A 222 " --> pdb=" O HIS A 41 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N LEU A 43 " --> pdb=" O PHE A 222 " (cutoff:3.500A) removed outlier: 10.330A pdb=" N ALA A 243 " --> pdb=" O THR A 40 " (cutoff:3.500A) removed outlier: 7.389A pdb=" N ARG A 42 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 8.383A pdb=" N ILE A 245 " --> pdb=" O ARG A 42 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N LEU A 44 " --> pdb=" O ILE A 245 " (cutoff:3.500A) removed outlier: 7.920A pdb=" N VAL A 247 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N LEU A 46 " --> pdb=" O VAL A 247 " (cutoff:3.500A) removed outlier: 8.530A pdb=" N ASP A 249 " --> pdb=" O LEU A 46 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N ILE A 244 " --> pdb=" O ILE A 288 " (cutoff:3.500A) removed outlier: 7.713A pdb=" N PHE A 290 " --> pdb=" O ILE A 244 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N PHE A 246 " --> pdb=" O PHE A 290 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N ASN A 292 " --> pdb=" O PHE A 246 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL A 248 " --> pdb=" O ASN A 292 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 3 through 7 removed outlier: 3.646A pdb=" N LEU D 18 " --> pdb=" O MET D 83 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N MET D 83 " --> pdb=" O LEU D 18 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N SER D 71 " --> pdb=" O TYR D 80 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 10 through 12 removed outlier: 6.125A pdb=" N GLY D 10 " --> pdb=" O THR D 125 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL D 93 " --> pdb=" O GLN D 39 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N MET D 34 " --> pdb=" O ILE D 51 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE D 51 " --> pdb=" O MET D 34 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N SER D 49 " --> pdb=" O TRP D 36 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N SER D 59 " --> pdb=" O ASP D 50 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 47 through 51 removed outlier: 6.917A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLY B 330 " --> pdb=" O CYS B 317 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 58 through 63 removed outlier: 7.147A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.262A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N HIS B 91 " --> pdb=" O ILE B 81 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.698A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.294A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N GLY B 116 " --> pdb=" O ILE B 120 " (cutoff:3.500A) removed outlier: 5.283A pdb=" N ILE B 120 " --> pdb=" O GLY B 116 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 146 through 151 removed outlier: 7.074A pdb=" N SER B 160 " --> pdb=" O SER B 147 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N CYS B 149 " --> pdb=" O VAL B 158 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N VAL B 158 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N PHE B 151 " --> pdb=" O GLN B 156 " (cutoff:3.500A) removed outlier: 7.715A pdb=" N GLN B 156 " --> pdb=" O PHE B 151 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N THR B 165 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N THR B 178 " --> pdb=" O LEU B 168 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.992A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N PHE B 199 " --> pdb=" O TRP B 211 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.943A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILE B 232 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N ALA B 242 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N THR B 249 " --> pdb=" O SER B 245 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 273 through 278 removed outlier: 4.126A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY B 306 " --> pdb=" O VAL B 296 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) 330 hydrogen bonds defined for protein. 924 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: 1.05 Time building geometry restraints manager: 0.95 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2636 1.34 - 1.46: 2015 1.46 - 1.59: 3567 1.59 - 1.71: 0 1.71 - 1.83: 74 Bond restraints: 8292 Sorted by residual: bond pdb=" CA GLY R 655 " pdb=" C GLY R 655 " ideal model delta sigma weight residual 1.514 1.531 -0.016 1.41e-02 5.03e+03 1.34e+00 bond pdb=" CA GLY B 64 " pdb=" C GLY B 64 " ideal model delta sigma weight residual 1.522 1.510 0.012 1.06e-02 8.90e+03 1.28e+00 bond pdb=" CG LEU D 20 " pdb=" CD1 LEU D 20 " ideal model delta sigma weight residual 1.521 1.484 0.037 3.30e-02 9.18e+02 1.26e+00 bond pdb=" CA HIS R 665 " pdb=" C HIS R 665 " ideal model delta sigma weight residual 1.524 1.510 0.014 1.28e-02 6.10e+03 1.23e+00 bond pdb=" N GLY R 655 " pdb=" CA GLY R 655 " ideal model delta sigma weight residual 1.449 1.465 -0.016 1.45e-02 4.76e+03 1.19e+00 ... (remaining 8287 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.67: 10758 1.67 - 3.35: 386 3.35 - 5.02: 73 5.02 - 6.69: 17 6.69 - 8.36: 4 Bond angle restraints: 11238 Sorted by residual: angle pdb=" C ASP B 291 " pdb=" N PHE B 292 " pdb=" CA PHE B 292 " ideal model delta sigma weight residual 121.70 128.85 -7.15 1.80e+00 3.09e-01 1.58e+01 angle pdb=" N ASP B 291 " pdb=" CA ASP B 291 " pdb=" C ASP B 291 " ideal model delta sigma weight residual 110.80 118.53 -7.73 2.13e+00 2.20e-01 1.32e+01 angle pdb=" N ALA B 104 " pdb=" CA ALA B 104 " pdb=" C ALA B 104 " ideal model delta sigma weight residual 108.46 113.90 -5.44 1.51e+00 4.39e-01 1.30e+01 angle pdb=" N TYR D 94 " pdb=" CA TYR D 94 " pdb=" C TYR D 94 " ideal model delta sigma weight residual 108.41 113.97 -5.56 1.63e+00 3.76e-01 1.16e+01 angle pdb=" N LYS A 17 " pdb=" CA LYS A 17 " pdb=" C LYS A 17 " ideal model delta sigma weight residual 111.07 107.44 3.63 1.07e+00 8.73e-01 1.15e+01 ... (remaining 11233 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.16: 4559 18.16 - 36.32: 298 36.32 - 54.48: 44 54.48 - 72.64: 11 72.64 - 90.79: 7 Dihedral angle restraints: 4919 sinusoidal: 1930 harmonic: 2989 Sorted by residual: dihedral pdb=" CA GLN R 815 " pdb=" C GLN R 815 " pdb=" N ASN R 816 " pdb=" CA ASN R 816 " ideal model delta harmonic sigma weight residual -180.00 -138.00 -42.00 0 5.00e+00 4.00e-02 7.06e+01 dihedral pdb=" CB CYS R 657 " pdb=" SG CYS R 657 " pdb=" SG CYS R 733 " pdb=" CB CYS R 733 " ideal model delta sinusoidal sigma weight residual -86.00 -130.02 44.02 1 1.00e+01 1.00e-02 2.70e+01 dihedral pdb=" CA ALA B 104 " pdb=" C ALA B 104 " pdb=" N TYR B 105 " pdb=" CA TYR B 105 " ideal model delta harmonic sigma weight residual 180.00 160.17 19.83 0 5.00e+00 4.00e-02 1.57e+01 ... (remaining 4916 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.069: 1095 0.069 - 0.137: 171 0.137 - 0.206: 10 0.206 - 0.275: 3 0.275 - 0.343: 1 Chirality restraints: 1280 Sorted by residual: chirality pdb=" CA CYS R 657 " pdb=" N CYS R 657 " pdb=" C CYS R 657 " pdb=" CB CYS R 657 " both_signs ideal model delta sigma weight residual False 2.51 2.17 0.34 2.00e-01 2.50e+01 2.95e+00 chirality pdb=" CA GLN B 75 " pdb=" N GLN B 75 " pdb=" C GLN B 75 " pdb=" CB GLN B 75 " both_signs ideal model delta sigma weight residual False 2.51 2.25 0.26 2.00e-01 2.50e+01 1.68e+00 chirality pdb=" CA THR B 196 " pdb=" N THR B 196 " pdb=" C THR B 196 " pdb=" CB THR B 196 " both_signs ideal model delta sigma weight residual False 2.53 2.29 0.23 2.00e-01 2.50e+01 1.36e+00 ... (remaining 1277 not shown) Planarity restraints: 1421 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHE R 666 " 0.013 2.00e-02 2.50e+03 2.66e-02 7.08e+00 pdb=" C PHE R 666 " -0.046 2.00e-02 2.50e+03 pdb=" O PHE R 666 " 0.017 2.00e-02 2.50e+03 pdb=" N PHE R 667 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PHE B 235 " 0.043 5.00e-02 4.00e+02 6.55e-02 6.86e+00 pdb=" N PRO B 236 " -0.113 5.00e-02 4.00e+02 pdb=" CA PRO B 236 " 0.034 5.00e-02 4.00e+02 pdb=" CD PRO B 236 " 0.036 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA THR R 664 " -0.012 2.00e-02 2.50e+03 2.50e-02 6.27e+00 pdb=" C THR R 664 " 0.043 2.00e-02 2.50e+03 pdb=" O THR R 664 " -0.016 2.00e-02 2.50e+03 pdb=" N HIS R 665 " -0.015 2.00e-02 2.50e+03 ... (remaining 1418 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.78: 1854 2.78 - 3.31: 6917 3.31 - 3.84: 12032 3.84 - 4.37: 13717 4.37 - 4.90: 25112 Nonbonded interactions: 59632 Sorted by model distance: nonbonded pdb=" OH TYR A 318 " pdb=" OD2 ASP A 343 " model vdw 2.256 3.040 nonbonded pdb=" OD1 ASP R 813 " pdb=" N SER R 814 " model vdw 2.264 3.120 nonbonded pdb=" O ARG B 314 " pdb=" OG SER B 331 " model vdw 2.315 3.040 nonbonded pdb=" OD1 ASP D 50 " pdb=" N ILE D 51 " model vdw 2.333 3.120 nonbonded pdb=" OD1 ASP B 163 " pdb=" OG1 THR B 165 " model vdw 2.334 3.040 ... (remaining 59627 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.950 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: 0.070 Check model and map are aligned: 0.020 Set scattering table: 0.010 Process input model: 7.620 Find NCS groups from input model: 0.030 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:7.010 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 15.740 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7111 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 0.044 8294 Z= 0.227 Angle : 0.779 8.363 11242 Z= 0.454 Chirality : 0.050 0.343 1280 Planarity : 0.006 0.066 1421 Dihedral : 12.888 90.794 2979 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 1.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.42 % Favored : 95.58 % Rotamer: Outliers : 0.00 % Allowed : 1.02 % Favored : 98.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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 are not related in a simple way. whole: -2.04 (0.23), residues: 1018 helix: -0.95 (0.26), residues: 356 sheet: -0.03 (0.36), residues: 197 loop : -2.27 (0.23), residues: 465 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 150 TYR 0.021 0.002 TYR D 95 PHE 0.021 0.002 PHE R 569 TRP 0.029 0.003 TRP B 82 HIS 0.009 0.002 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00509 ( 8292) covalent geometry : angle 0.77883 (11238) SS BOND : bond 0.00045 ( 2) SS BOND : angle 1.69519 ( 4) hydrogen bonds : bond 0.17501 ( 330) hydrogen bonds : angle 7.05953 ( 924) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 192 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 192 time to evaluate : 0.228 Fit side-chains revert: symmetry clash REVERT: R 699 MET cc_start: 0.7298 (mmt) cc_final: 0.6984 (mpp) REVERT: R 724 SER cc_start: 0.6396 (t) cc_final: 0.6164 (t) REVERT: C 21 MET cc_start: 0.7263 (mtm) cc_final: 0.7018 (mtm) REVERT: A 309 GLU cc_start: 0.7047 (pm20) cc_final: 0.6650 (pm20) REVERT: A 378 ASP cc_start: 0.7463 (m-30) cc_final: 0.7213 (m-30) REVERT: B 45 MET cc_start: 0.8211 (mtp) cc_final: 0.8004 (mtp) outliers start: 0 outliers final: 0 residues processed: 192 average time/residue: 0.6108 time to fit residues: 123.6886 Evaluate side-chains 172 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 172 time to evaluate : 0.302 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 49 optimal weight: 0.8980 chunk 97 optimal weight: 1.9990 chunk 53 optimal weight: 0.6980 chunk 5 optimal weight: 0.6980 chunk 33 optimal weight: 0.9990 chunk 65 optimal weight: 2.9990 chunk 62 optimal weight: 0.7980 chunk 51 optimal weight: 4.9990 chunk 38 optimal weight: 0.4980 chunk 61 optimal weight: 0.1980 chunk 45 optimal weight: 0.7980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 815 GLN A 29 GLN A 236 GLN B 176 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3973 r_free = 0.3973 target = 0.152983 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.127713 restraints weight = 10959.758| |-----------------------------------------------------------------------------| r_work (start): 0.3653 rms_B_bonded: 2.34 r_work: 0.3529 rms_B_bonded: 2.85 restraints_weight: 0.5000 r_work: 0.3359 rms_B_bonded: 4.87 restraints_weight: 0.2500 r_work (final): 0.3359 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7507 moved from start: 0.1205 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 8294 Z= 0.150 Angle : 0.579 7.427 11242 Z= 0.312 Chirality : 0.043 0.140 1280 Planarity : 0.005 0.059 1421 Dihedral : 5.071 43.414 1115 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 3.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 2.15 % Allowed : 10.06 % Favored : 87.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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 are not related in a simple way. whole: -0.96 (0.25), residues: 1018 helix: 0.41 (0.27), residues: 353 sheet: 0.38 (0.36), residues: 199 loop : -1.98 (0.24), residues: 466 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG D 118 TYR 0.016 0.001 TYR D 95 PHE 0.020 0.002 PHE R 667 TRP 0.020 0.002 TRP B 99 HIS 0.006 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00337 ( 8292) covalent geometry : angle 0.57882 (11238) SS BOND : bond 0.00111 ( 2) SS BOND : angle 1.09230 ( 4) hydrogen bonds : bond 0.06319 ( 330) hydrogen bonds : angle 4.57187 ( 924) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 179 time to evaluate : 0.287 Fit side-chains revert: symmetry clash REVERT: R 606 ILE cc_start: 0.7561 (mm) cc_final: 0.7359 (mt) REVERT: R 677 MET cc_start: 0.8051 (OUTLIER) cc_final: 0.7657 (mpt) REVERT: R 724 SER cc_start: 0.6216 (t) cc_final: 0.5995 (t) REVERT: A 211 LYS cc_start: 0.8684 (mttp) cc_final: 0.8439 (mttt) REVERT: A 309 GLU cc_start: 0.7522 (pm20) cc_final: 0.7127 (pm20) REVERT: A 314 GLU cc_start: 0.7670 (mp0) cc_final: 0.7306 (mp0) REVERT: A 378 ASP cc_start: 0.7739 (m-30) cc_final: 0.7429 (m-30) outliers start: 19 outliers final: 10 residues processed: 182 average time/residue: 0.6324 time to fit residues: 121.3259 Evaluate side-chains 177 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 166 time to evaluate : 0.320 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 639 VAL Chi-restraints excluded: chain R residue 677 MET Chi-restraints excluded: chain R residue 693 MET Chi-restraints excluded: chain A residue 293 LYS Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 46 ARG Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 331 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 53 optimal weight: 0.9990 chunk 44 optimal weight: 0.9990 chunk 18 optimal weight: 0.2980 chunk 75 optimal weight: 1.9990 chunk 49 optimal weight: 0.9990 chunk 58 optimal weight: 0.6980 chunk 16 optimal weight: 0.5980 chunk 20 optimal weight: 2.9990 chunk 29 optimal weight: 3.9990 chunk 4 optimal weight: 5.9990 chunk 47 optimal weight: 0.9980 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 815 GLN A 213 GLN A 236 GLN B 75 GLN B 176 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3963 r_free = 0.3963 target = 0.151887 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.126676 restraints weight = 10899.204| |-----------------------------------------------------------------------------| r_work (start): 0.3648 rms_B_bonded: 2.32 r_work: 0.3521 rms_B_bonded: 2.83 restraints_weight: 0.5000 r_work: 0.3351 rms_B_bonded: 4.85 restraints_weight: 0.2500 r_work (final): 0.3351 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7516 moved from start: 0.1482 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 8294 Z= 0.167 Angle : 0.581 8.908 11242 Z= 0.309 Chirality : 0.043 0.141 1280 Planarity : 0.004 0.060 1421 Dihedral : 4.907 40.129 1115 Min Nonbonded Distance : 2.471 Molprobity Statistics. All-atom Clashscore : 3.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer: Outliers : 3.05 % Allowed : 11.86 % Favored : 85.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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 are not related in a simple way. whole: -0.64 (0.25), residues: 1018 helix: 0.84 (0.28), residues: 350 sheet: 0.57 (0.36), residues: 203 loop : -1.95 (0.24), residues: 465 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 52 TYR 0.017 0.002 TYR D 60 PHE 0.022 0.002 PHE R 667 TRP 0.022 0.002 TRP B 82 HIS 0.008 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00392 ( 8292) covalent geometry : angle 0.58083 (11238) SS BOND : bond 0.00191 ( 2) SS BOND : angle 1.04845 ( 4) hydrogen bonds : bond 0.06364 ( 330) hydrogen bonds : angle 4.35936 ( 924) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 167 time to evaluate : 0.318 Fit side-chains revert: symmetry clash REVERT: R 677 MET cc_start: 0.8130 (OUTLIER) cc_final: 0.7795 (mpt) REVERT: R 724 SER cc_start: 0.6137 (t) cc_final: 0.5914 (t) REVERT: A 211 LYS cc_start: 0.8608 (mttp) cc_final: 0.8286 (mttt) REVERT: A 309 GLU cc_start: 0.7478 (pm20) cc_final: 0.7067 (pm20) REVERT: A 314 GLU cc_start: 0.7679 (mp0) cc_final: 0.7307 (mp0) REVERT: A 378 ASP cc_start: 0.7795 (m-30) cc_final: 0.7571 (m-30) REVERT: A 385 ARG cc_start: 0.8657 (OUTLIER) cc_final: 0.7308 (mpt180) outliers start: 27 outliers final: 16 residues processed: 175 average time/residue: 0.6406 time to fit residues: 118.2599 Evaluate side-chains 182 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 164 time to evaluate : 0.302 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 639 VAL Chi-restraints excluded: chain R residue 677 MET Chi-restraints excluded: chain R residue 693 MET Chi-restraints excluded: chain A residue 54 SER Chi-restraints excluded: chain A residue 207 ILE Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 293 LYS Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain A residue 385 ARG Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 46 ARG Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 331 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 1 optimal weight: 0.0050 chunk 24 optimal weight: 0.6980 chunk 43 optimal weight: 0.9990 chunk 47 optimal weight: 0.9980 chunk 95 optimal weight: 1.9990 chunk 20 optimal weight: 0.0470 chunk 90 optimal weight: 0.6980 chunk 67 optimal weight: 0.0670 chunk 18 optimal weight: 0.1980 chunk 82 optimal weight: 0.9980 chunk 48 optimal weight: 3.9990 overall best weight: 0.2030 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 815 GLN A 236 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4018 r_free = 0.4018 target = 0.156892 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3705 r_free = 0.3705 target = 0.131552 restraints weight = 11121.954| |-----------------------------------------------------------------------------| r_work (start): 0.3704 rms_B_bonded: 2.34 r_work: 0.3584 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3420 rms_B_bonded: 4.90 restraints_weight: 0.2500 r_work (final): 0.3420 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7439 moved from start: 0.2040 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 8294 Z= 0.098 Angle : 0.501 8.061 11242 Z= 0.266 Chirality : 0.041 0.150 1280 Planarity : 0.004 0.057 1421 Dihedral : 4.257 32.812 1115 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 3.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 2.94 % Allowed : 13.22 % Favored : 83.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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 are not related in a simple way. whole: -0.19 (0.26), residues: 1018 helix: 1.36 (0.29), residues: 350 sheet: 0.59 (0.36), residues: 205 loop : -1.70 (0.25), residues: 463 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 52 TYR 0.021 0.001 TYR D 60 PHE 0.017 0.001 PHE R 667 TRP 0.012 0.001 TRP B 99 HIS 0.003 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00207 ( 8292) covalent geometry : angle 0.50084 (11238) SS BOND : bond 0.00092 ( 2) SS BOND : angle 0.52732 ( 4) hydrogen bonds : bond 0.04097 ( 330) hydrogen bonds : angle 3.98452 ( 924) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 171 time to evaluate : 0.334 Fit side-chains revert: symmetry clash REVERT: R 766 LEU cc_start: 0.7699 (OUTLIER) cc_final: 0.7352 (mp) REVERT: R 799 LEU cc_start: 0.7933 (OUTLIER) cc_final: 0.7701 (mt) REVERT: A 54 SER cc_start: 0.8083 (m) cc_final: 0.7842 (p) REVERT: A 211 LYS cc_start: 0.8654 (mttp) cc_final: 0.8354 (mttt) REVERT: A 309 GLU cc_start: 0.7459 (pm20) cc_final: 0.7031 (pm20) REVERT: A 314 GLU cc_start: 0.7705 (mp0) cc_final: 0.7336 (mp0) REVERT: A 330 GLU cc_start: 0.7879 (pt0) cc_final: 0.7677 (pt0) REVERT: A 378 ASP cc_start: 0.7664 (m-30) cc_final: 0.7432 (m-30) REVERT: A 381 ASP cc_start: 0.8234 (t0) cc_final: 0.8003 (t70) REVERT: B 46 ARG cc_start: 0.8143 (OUTLIER) cc_final: 0.7935 (ptt-90) outliers start: 26 outliers final: 8 residues processed: 180 average time/residue: 0.6624 time to fit residues: 125.5615 Evaluate side-chains 178 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 167 time to evaluate : 0.331 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 766 LEU Chi-restraints excluded: chain R residue 799 LEU Chi-restraints excluded: chain R residue 841 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain D residue 108 PHE Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 46 ARG Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 331 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 48 optimal weight: 1.9990 chunk 63 optimal weight: 0.9990 chunk 20 optimal weight: 1.9990 chunk 25 optimal weight: 2.9990 chunk 47 optimal weight: 0.9990 chunk 14 optimal weight: 1.9990 chunk 85 optimal weight: 0.9990 chunk 97 optimal weight: 3.9990 chunk 23 optimal weight: 0.0770 chunk 4 optimal weight: 8.9990 chunk 5 optimal weight: 2.9990 overall best weight: 1.0146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 815 GLN A 213 GLN A 236 GLN A 384 GLN D 31 ASN B 176 GLN B 239 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3952 r_free = 0.3952 target = 0.151094 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3628 r_free = 0.3628 target = 0.125720 restraints weight = 10961.650| |-----------------------------------------------------------------------------| r_work (start): 0.3631 rms_B_bonded: 2.32 r_work: 0.3504 rms_B_bonded: 2.83 restraints_weight: 0.5000 r_work: 0.3334 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.3334 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7537 moved from start: 0.1867 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 8294 Z= 0.214 Angle : 0.625 9.825 11242 Z= 0.329 Chirality : 0.045 0.149 1280 Planarity : 0.005 0.059 1421 Dihedral : 4.791 33.965 1115 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 4.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.22 % Favored : 95.78 % Rotamer: Outliers : 3.39 % Allowed : 15.71 % Favored : 80.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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 are not related in a simple way. whole: -0.29 (0.25), residues: 1018 helix: 1.14 (0.28), residues: 350 sheet: 0.78 (0.35), residues: 220 loop : -1.85 (0.25), residues: 448 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 52 TYR 0.018 0.002 TYR R 727 PHE 0.020 0.002 PHE R 667 TRP 0.025 0.002 TRP B 82 HIS 0.010 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00522 ( 8292) covalent geometry : angle 0.62440 (11238) SS BOND : bond 0.00309 ( 2) SS BOND : angle 1.22220 ( 4) hydrogen bonds : bond 0.06697 ( 330) hydrogen bonds : angle 4.29735 ( 924) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 202 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 172 time to evaluate : 0.331 Fit side-chains revert: symmetry clash REVERT: R 606 ILE cc_start: 0.7787 (mm) cc_final: 0.7380 (tt) REVERT: R 724 SER cc_start: 0.5969 (t) cc_final: 0.5722 (t) REVERT: R 766 LEU cc_start: 0.7908 (OUTLIER) cc_final: 0.7609 (mp) REVERT: A 211 LYS cc_start: 0.8645 (mttp) cc_final: 0.8341 (mttt) REVERT: A 309 GLU cc_start: 0.7506 (pm20) cc_final: 0.7058 (pm20) REVERT: A 314 GLU cc_start: 0.7761 (mp0) cc_final: 0.7358 (mp0) REVERT: A 378 ASP cc_start: 0.7808 (m-30) cc_final: 0.7574 (m-30) REVERT: B 46 ARG cc_start: 0.8083 (OUTLIER) cc_final: 0.7865 (ptt180) REVERT: B 219 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.8279 (mtm180) outliers start: 30 outliers final: 21 residues processed: 181 average time/residue: 0.6731 time to fit residues: 128.1572 Evaluate side-chains 190 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 166 time to evaluate : 0.484 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 639 VAL Chi-restraints excluded: chain R residue 766 LEU Chi-restraints excluded: chain R residue 799 LEU Chi-restraints excluded: chain R residue 841 LEU Chi-restraints excluded: chain A residue 25 MET Chi-restraints excluded: chain A residue 54 SER Chi-restraints excluded: chain A residue 207 ILE Chi-restraints excluded: chain A residue 264 ASN Chi-restraints excluded: chain A residue 293 LYS Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain D residue 83 MET Chi-restraints excluded: chain D residue 108 PHE Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 46 ARG Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 61 MET Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 219 ARG Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 331 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 91 optimal weight: 0.9990 chunk 92 optimal weight: 0.4980 chunk 16 optimal weight: 0.5980 chunk 70 optimal weight: 3.9990 chunk 2 optimal weight: 0.9980 chunk 78 optimal weight: 1.9990 chunk 23 optimal weight: 1.9990 chunk 7 optimal weight: 0.5980 chunk 44 optimal weight: 1.9990 chunk 69 optimal weight: 0.9990 chunk 43 optimal weight: 0.4980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 815 GLN A 213 GLN A 236 GLN D 31 ASN B 176 GLN B 220 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3973 r_free = 0.3973 target = 0.153086 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3653 r_free = 0.3653 target = 0.127752 restraints weight = 10926.771| |-----------------------------------------------------------------------------| r_work (start): 0.3657 rms_B_bonded: 2.33 r_work: 0.3532 rms_B_bonded: 2.84 restraints_weight: 0.5000 r_work: 0.3363 rms_B_bonded: 4.84 restraints_weight: 0.2500 r_work (final): 0.3363 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7506 moved from start: 0.2022 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 8294 Z= 0.151 Angle : 0.563 9.544 11242 Z= 0.297 Chirality : 0.043 0.138 1280 Planarity : 0.004 0.057 1421 Dihedral : 4.521 27.748 1115 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 3.50 % Allowed : 16.27 % Favored : 80.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % 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 are not related in a simple way. whole: -0.13 (0.26), residues: 1018 helix: 1.35 (0.28), residues: 351 sheet: 0.74 (0.34), residues: 225 loop : -1.79 (0.25), residues: 442 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 52 TYR 0.020 0.001 TYR D 60 PHE 0.019 0.002 PHE R 667 TRP 0.018 0.002 TRP B 82 HIS 0.007 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00354 ( 8292) covalent geometry : angle 0.56267 (11238) SS BOND : bond 0.00212 ( 2) SS BOND : angle 0.79977 ( 4) hydrogen bonds : bond 0.05551 ( 330) hydrogen bonds : angle 4.13560 ( 924) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 199 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 168 time to evaluate : 0.300 Fit side-chains revert: symmetry clash REVERT: R 606 ILE cc_start: 0.7791 (mm) cc_final: 0.7409 (tt) REVERT: R 724 SER cc_start: 0.5777 (t) cc_final: 0.5546 (t) REVERT: R 766 LEU cc_start: 0.7819 (OUTLIER) cc_final: 0.7486 (mp) REVERT: A 211 LYS cc_start: 0.8620 (mttp) cc_final: 0.8410 (mttt) REVERT: A 309 GLU cc_start: 0.7483 (pm20) cc_final: 0.7026 (pm20) REVERT: A 314 GLU cc_start: 0.7672 (mp0) cc_final: 0.7277 (mp0) REVERT: A 378 ASP cc_start: 0.7768 (m-30) cc_final: 0.7551 (m-30) REVERT: D 34 MET cc_start: 0.8334 (OUTLIER) cc_final: 0.6872 (mtm) REVERT: B 46 ARG cc_start: 0.8072 (OUTLIER) cc_final: 0.7840 (ptt180) REVERT: B 219 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.8283 (mtm180) outliers start: 31 outliers final: 18 residues processed: 178 average time/residue: 0.6392 time to fit residues: 119.9239 Evaluate side-chains 188 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 166 time to evaluate : 0.290 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 639 VAL Chi-restraints excluded: chain R residue 693 MET Chi-restraints excluded: chain R residue 766 LEU Chi-restraints excluded: chain R residue 799 LEU Chi-restraints excluded: chain R residue 841 LEU Chi-restraints excluded: chain A residue 25 MET Chi-restraints excluded: chain A residue 207 ILE Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain D residue 34 MET Chi-restraints excluded: chain D residue 83 MET Chi-restraints excluded: chain D residue 108 PHE Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 46 ARG Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 61 MET Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 219 ARG Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 331 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 35 optimal weight: 0.9990 chunk 19 optimal weight: 1.9990 chunk 8 optimal weight: 0.5980 chunk 22 optimal weight: 0.9990 chunk 65 optimal weight: 0.3980 chunk 86 optimal weight: 0.8980 chunk 39 optimal weight: 0.5980 chunk 18 optimal weight: 0.0570 chunk 0 optimal weight: 1.9990 chunk 75 optimal weight: 0.9980 chunk 11 optimal weight: 0.3980 overall best weight: 0.4098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 815 GLN A 236 GLN D 31 ASN B 176 GLN B 239 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3990 r_free = 0.3990 target = 0.154496 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3674 r_free = 0.3674 target = 0.129271 restraints weight = 11088.364| |-----------------------------------------------------------------------------| r_work (start): 0.3676 rms_B_bonded: 2.34 r_work: 0.3551 rms_B_bonded: 2.87 restraints_weight: 0.5000 r_work: 0.3384 rms_B_bonded: 4.90 restraints_weight: 0.2500 r_work (final): 0.3384 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7480 moved from start: 0.2193 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 8294 Z= 0.119 Angle : 0.530 9.464 11242 Z= 0.279 Chirality : 0.042 0.133 1280 Planarity : 0.004 0.055 1421 Dihedral : 4.290 24.276 1115 Min Nonbonded Distance : 2.501 Molprobity Statistics. All-atom Clashscore : 3.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 3.50 % Allowed : 16.50 % Favored : 80.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.09 (0.26), residues: 1018 helix: 1.59 (0.29), residues: 351 sheet: 0.79 (0.35), residues: 214 loop : -1.61 (0.26), residues: 453 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 52 TYR 0.021 0.001 TYR D 60 PHE 0.016 0.001 PHE R 667 TRP 0.015 0.001 TRP B 82 HIS 0.005 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00266 ( 8292) covalent geometry : angle 0.52988 (11238) SS BOND : bond 0.00131 ( 2) SS BOND : angle 0.50237 ( 4) hydrogen bonds : bond 0.04801 ( 330) hydrogen bonds : angle 3.99893 ( 924) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 166 time to evaluate : 0.325 Fit side-chains revert: symmetry clash REVERT: R 606 ILE cc_start: 0.7751 (mm) cc_final: 0.7394 (tt) REVERT: R 766 LEU cc_start: 0.7807 (OUTLIER) cc_final: 0.7488 (mp) REVERT: A 211 LYS cc_start: 0.8620 (mttp) cc_final: 0.8396 (mttt) REVERT: A 309 GLU cc_start: 0.7474 (pm20) cc_final: 0.7017 (pm20) REVERT: A 314 GLU cc_start: 0.7666 (mp0) cc_final: 0.7285 (mp0) REVERT: A 356 ARG cc_start: 0.7366 (ttm170) cc_final: 0.6995 (ttm170) REVERT: A 378 ASP cc_start: 0.7711 (m-30) cc_final: 0.7490 (m-30) REVERT: B 46 ARG cc_start: 0.8159 (OUTLIER) cc_final: 0.7914 (ptt180) REVERT: B 150 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.8356 (mmt90) REVERT: B 219 ARG cc_start: 0.8433 (OUTLIER) cc_final: 0.8228 (mtm180) REVERT: B 234 PHE cc_start: 0.8664 (OUTLIER) cc_final: 0.8392 (m-80) outliers start: 31 outliers final: 18 residues processed: 179 average time/residue: 0.6663 time to fit residues: 125.5896 Evaluate side-chains 188 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 165 time to evaluate : 0.313 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 639 VAL Chi-restraints excluded: chain R residue 699 MET Chi-restraints excluded: chain R residue 766 LEU Chi-restraints excluded: chain R residue 799 LEU Chi-restraints excluded: chain R residue 841 LEU Chi-restraints excluded: chain A residue 275 SER Chi-restraints excluded: chain A residue 293 LYS Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain D residue 83 MET Chi-restraints excluded: chain D residue 108 PHE Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 46 ARG Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 146 LEU Chi-restraints excluded: chain B residue 150 ARG Chi-restraints excluded: chain B residue 219 ARG Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 331 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 43 optimal weight: 1.9990 chunk 98 optimal weight: 3.9990 chunk 33 optimal weight: 0.9980 chunk 8 optimal weight: 4.9990 chunk 27 optimal weight: 20.0000 chunk 87 optimal weight: 0.9980 chunk 34 optimal weight: 1.9990 chunk 88 optimal weight: 0.7980 chunk 22 optimal weight: 1.9990 chunk 51 optimal weight: 3.9990 chunk 63 optimal weight: 0.9980 overall best weight: 1.1582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 815 GLN A 213 GLN A 236 GLN D 31 ASN B 239 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3944 r_free = 0.3944 target = 0.150595 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.125303 restraints weight = 10949.541| |-----------------------------------------------------------------------------| r_work (start): 0.3625 rms_B_bonded: 2.33 r_work: 0.3497 rms_B_bonded: 2.83 restraints_weight: 0.5000 r_work: 0.3327 rms_B_bonded: 4.82 restraints_weight: 0.2500 r_work (final): 0.3327 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7545 moved from start: 0.2047 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 8294 Z= 0.238 Angle : 0.657 10.879 11242 Z= 0.344 Chirality : 0.046 0.155 1280 Planarity : 0.005 0.057 1421 Dihedral : 4.855 30.338 1115 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 4.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.32 % Favored : 95.68 % Rotamer: Outliers : 3.95 % Allowed : 17.06 % Favored : 78.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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 are not related in a simple way. whole: -0.19 (0.26), residues: 1018 helix: 1.19 (0.28), residues: 354 sheet: 0.76 (0.35), residues: 219 loop : -1.75 (0.26), residues: 445 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 52 TYR 0.019 0.002 TYR D 95 PHE 0.022 0.002 PHE R 667 TRP 0.025 0.002 TRP B 82 HIS 0.009 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00586 ( 8292) covalent geometry : angle 0.65672 (11238) SS BOND : bond 0.00404 ( 2) SS BOND : angle 1.36977 ( 4) hydrogen bonds : bond 0.07003 ( 330) hydrogen bonds : angle 4.32108 ( 924) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 160 time to evaluate : 0.191 Fit side-chains revert: symmetry clash REVERT: R 597 ILE cc_start: 0.8027 (mm) cc_final: 0.7782 (tt) REVERT: R 606 ILE cc_start: 0.7797 (mm) cc_final: 0.7446 (tt) REVERT: R 724 SER cc_start: 0.6042 (t) cc_final: 0.5776 (t) REVERT: R 766 LEU cc_start: 0.7891 (OUTLIER) cc_final: 0.7581 (mp) REVERT: A 211 LYS cc_start: 0.8624 (mttp) cc_final: 0.8343 (mttt) REVERT: A 309 GLU cc_start: 0.7529 (pm20) cc_final: 0.7053 (pm20) REVERT: A 356 ARG cc_start: 0.7438 (ttm170) cc_final: 0.7050 (ttm170) REVERT: A 378 ASP cc_start: 0.7817 (m-30) cc_final: 0.7593 (m-30) REVERT: B 46 ARG cc_start: 0.8105 (OUTLIER) cc_final: 0.7846 (ptt180) REVERT: B 150 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.8323 (mmt90) REVERT: B 219 ARG cc_start: 0.8449 (OUTLIER) cc_final: 0.8173 (mtm180) outliers start: 35 outliers final: 21 residues processed: 175 average time/residue: 0.6417 time to fit residues: 118.2150 Evaluate side-chains 180 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 155 time to evaluate : 0.287 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 595 ILE Chi-restraints excluded: chain R residue 639 VAL Chi-restraints excluded: chain R residue 693 MET Chi-restraints excluded: chain R residue 699 MET Chi-restraints excluded: chain R residue 766 LEU Chi-restraints excluded: chain R residue 799 LEU Chi-restraints excluded: chain R residue 841 LEU Chi-restraints excluded: chain A residue 207 ILE Chi-restraints excluded: chain A residue 293 LYS Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain D residue 83 MET Chi-restraints excluded: chain D residue 108 PHE Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 46 ARG Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 150 ARG Chi-restraints excluded: chain B residue 219 ARG Chi-restraints excluded: chain B residue 292 PHE Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 331 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 80 optimal weight: 0.8980 chunk 86 optimal weight: 0.6980 chunk 15 optimal weight: 1.9990 chunk 37 optimal weight: 2.9990 chunk 17 optimal weight: 0.0870 chunk 60 optimal weight: 0.5980 chunk 97 optimal weight: 0.5980 chunk 27 optimal weight: 20.0000 chunk 89 optimal weight: 0.9980 chunk 24 optimal weight: 0.9980 chunk 68 optimal weight: 0.9990 overall best weight: 0.5758 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 815 GLN A 213 GLN ** D 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 176 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3975 r_free = 0.3975 target = 0.153359 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3656 r_free = 0.3656 target = 0.128194 restraints weight = 10983.290| |-----------------------------------------------------------------------------| r_work (start): 0.3660 rms_B_bonded: 2.32 r_work: 0.3534 rms_B_bonded: 2.85 restraints_weight: 0.5000 r_work: 0.3367 rms_B_bonded: 4.85 restraints_weight: 0.2500 r_work (final): 0.3367 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7500 moved from start: 0.2159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 8294 Z= 0.142 Angle : 0.563 9.980 11242 Z= 0.296 Chirality : 0.043 0.138 1280 Planarity : 0.004 0.057 1421 Dihedral : 4.469 23.186 1115 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 4.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 3.16 % Allowed : 18.19 % Favored : 78.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % 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 are not related in a simple way. whole: -0.04 (0.26), residues: 1018 helix: 1.42 (0.29), residues: 351 sheet: 0.76 (0.34), residues: 224 loop : -1.71 (0.26), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 52 TYR 0.022 0.001 TYR D 60 PHE 0.018 0.002 PHE R 667 TRP 0.017 0.002 TRP B 82 HIS 0.006 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00330 ( 8292) covalent geometry : angle 0.56328 (11238) SS BOND : bond 0.00203 ( 2) SS BOND : angle 0.70250 ( 4) hydrogen bonds : bond 0.05408 ( 330) hydrogen bonds : angle 4.12535 ( 924) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 162 time to evaluate : 0.301 Fit side-chains revert: symmetry clash REVERT: R 597 ILE cc_start: 0.7993 (OUTLIER) cc_final: 0.7750 (tt) REVERT: R 606 ILE cc_start: 0.7848 (mm) cc_final: 0.7525 (tt) REVERT: R 724 SER cc_start: 0.5699 (t) cc_final: 0.5458 (t) REVERT: R 766 LEU cc_start: 0.7827 (OUTLIER) cc_final: 0.7504 (mp) REVERT: A 211 LYS cc_start: 0.8610 (mttp) cc_final: 0.8344 (mttt) REVERT: A 309 GLU cc_start: 0.7514 (pm20) cc_final: 0.7035 (pm20) REVERT: A 314 GLU cc_start: 0.7670 (mp0) cc_final: 0.7270 (mp0) REVERT: A 356 ARG cc_start: 0.7372 (ttm170) cc_final: 0.7003 (ttm170) REVERT: A 378 ASP cc_start: 0.7766 (m-30) cc_final: 0.7549 (m-30) REVERT: B 46 ARG cc_start: 0.8082 (OUTLIER) cc_final: 0.7818 (ptt180) REVERT: B 150 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.8349 (mmt90) REVERT: B 219 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.8265 (mtm180) outliers start: 28 outliers final: 20 residues processed: 175 average time/residue: 0.6220 time to fit residues: 114.7859 Evaluate side-chains 187 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 162 time to evaluate : 0.308 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 597 ILE Chi-restraints excluded: chain R residue 639 VAL Chi-restraints excluded: chain R residue 693 MET Chi-restraints excluded: chain R residue 699 MET Chi-restraints excluded: chain R residue 766 LEU Chi-restraints excluded: chain R residue 799 LEU Chi-restraints excluded: chain R residue 841 LEU Chi-restraints excluded: chain A residue 207 ILE Chi-restraints excluded: chain A residue 293 LYS Chi-restraints excluded: chain A residue 296 LEU Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain D residue 83 MET Chi-restraints excluded: chain D residue 108 PHE Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 46 ARG Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 150 ARG Chi-restraints excluded: chain B residue 219 ARG Chi-restraints excluded: chain B residue 292 PHE Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 331 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 18 optimal weight: 0.0970 chunk 31 optimal weight: 0.1980 chunk 73 optimal weight: 0.0970 chunk 83 optimal weight: 0.9990 chunk 46 optimal weight: 2.9990 chunk 97 optimal weight: 1.9990 chunk 99 optimal weight: 2.9990 chunk 19 optimal weight: 0.9990 chunk 33 optimal weight: 0.8980 chunk 51 optimal weight: 0.6980 chunk 92 optimal weight: 0.3980 overall best weight: 0.2976 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 GLN A 236 GLN B 239 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4007 r_free = 0.4007 target = 0.156078 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3693 r_free = 0.3693 target = 0.130828 restraints weight = 10922.106| |-----------------------------------------------------------------------------| r_work (start): 0.3689 rms_B_bonded: 2.33 r_work: 0.3571 rms_B_bonded: 2.84 restraints_weight: 0.5000 r_work: 0.3406 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.3406 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7447 moved from start: 0.2439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 8294 Z= 0.106 Angle : 0.519 9.474 11242 Z= 0.272 Chirality : 0.041 0.134 1280 Planarity : 0.004 0.056 1421 Dihedral : 4.102 17.748 1115 Min Nonbonded Distance : 2.569 Molprobity Statistics. All-atom Clashscore : 3.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 2.71 % Allowed : 18.31 % Favored : 78.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.23 (0.26), residues: 1018 helix: 1.72 (0.29), residues: 352 sheet: 0.82 (0.35), residues: 213 loop : -1.51 (0.26), residues: 453 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 52 TYR 0.023 0.001 TYR D 60 PHE 0.016 0.001 PHE R 667 TRP 0.013 0.001 TRP B 82 HIS 0.004 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00231 ( 8292) covalent geometry : angle 0.51857 (11238) SS BOND : bond 0.00125 ( 2) SS BOND : angle 0.33154 ( 4) hydrogen bonds : bond 0.04205 ( 330) hydrogen bonds : angle 3.96924 ( 924) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2036 Ramachandran restraints generated. 1018 Oldfield, 0 Emsley, 1018 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 187 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 163 time to evaluate : 0.314 Fit side-chains revert: symmetry clash REVERT: R 606 ILE cc_start: 0.7817 (mm) cc_final: 0.7485 (tt) REVERT: R 766 LEU cc_start: 0.7750 (OUTLIER) cc_final: 0.7431 (mp) REVERT: R 799 LEU cc_start: 0.7930 (OUTLIER) cc_final: 0.7726 (mt) REVERT: A 211 LYS cc_start: 0.8610 (mttp) cc_final: 0.8300 (mttt) REVERT: A 309 GLU cc_start: 0.7471 (pm20) cc_final: 0.7021 (pm20) REVERT: A 314 GLU cc_start: 0.7661 (mp0) cc_final: 0.7272 (mp0) REVERT: A 356 ARG cc_start: 0.7355 (ttm170) cc_final: 0.6968 (ttm170) REVERT: A 378 ASP cc_start: 0.7714 (m-30) cc_final: 0.7482 (m-30) REVERT: A 381 ASP cc_start: 0.8155 (t0) cc_final: 0.7954 (t70) REVERT: B 46 ARG cc_start: 0.8168 (OUTLIER) cc_final: 0.7899 (ptt180) REVERT: B 150 ARG cc_start: 0.8681 (OUTLIER) cc_final: 0.8344 (mmt90) REVERT: B 234 PHE cc_start: 0.8669 (OUTLIER) cc_final: 0.8324 (m-80) outliers start: 24 outliers final: 14 residues processed: 173 average time/residue: 0.6631 time to fit residues: 120.7019 Evaluate side-chains 181 residues out of total 885 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 162 time to evaluate : 0.356 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 693 MET Chi-restraints excluded: chain R residue 699 MET Chi-restraints excluded: chain R residue 766 LEU Chi-restraints excluded: chain R residue 799 LEU Chi-restraints excluded: chain A residue 293 LYS Chi-restraints excluded: chain A residue 349 SER Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain D residue 83 MET Chi-restraints excluded: chain D residue 108 PHE Chi-restraints excluded: chain B residue 38 ASP Chi-restraints excluded: chain B residue 46 ARG Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 98 SER Chi-restraints excluded: chain B residue 150 ARG Chi-restraints excluded: chain B residue 234 PHE Chi-restraints excluded: chain B residue 292 PHE Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain B residue 331 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 24 optimal weight: 0.6980 chunk 63 optimal weight: 0.7980 chunk 64 optimal weight: 0.8980 chunk 32 optimal weight: 1.9990 chunk 43 optimal weight: 1.9990 chunk 18 optimal weight: 0.0060 chunk 89 optimal weight: 0.8980 chunk 66 optimal weight: 0.5980 chunk 10 optimal weight: 0.9980 chunk 21 optimal weight: 0.9980 chunk 52 optimal weight: 0.4980 overall best weight: 0.5196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 236 GLN A 294 GLN D 31 ASN B 176 GLN B 239 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3988 r_free = 0.3988 target = 0.154437 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3670 r_free = 0.3670 target = 0.129094 restraints weight = 10945.592| |-----------------------------------------------------------------------------| r_work (start): 0.3674 rms_B_bonded: 2.33 r_work: 0.3550 rms_B_bonded: 2.85 restraints_weight: 0.5000 r_work: 0.3381 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.3381 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7485 moved from start: 0.2378 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8294 Z= 0.133 Angle : 0.544 6.722 11242 Z= 0.288 Chirality : 0.042 0.137 1280 Planarity : 0.004 0.056 1421 Dihedral : 4.214 18.846 1115 Min Nonbonded Distance : 2.599 Molprobity Statistics. All-atom Clashscore : 3.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 2.26 % Allowed : 19.55 % Favored : 78.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.20 (0.26), residues: 1018 helix: 1.70 (0.29), residues: 351 sheet: 0.89 (0.34), residues: 224 loop : -1.64 (0.26), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 22 TYR 0.021 0.001 TYR D 60 PHE 0.017 0.002 PHE R 667 TRP 0.017 0.002 TRP B 82 HIS 0.006 0.001 HIS A 357 Details of bonding type rmsd covalent geometry : bond 0.00309 ( 8292) covalent geometry : angle 0.54399 (11238) SS BOND : bond 0.00211 ( 2) SS BOND : angle 0.62272 ( 4) hydrogen bonds : bond 0.04958 ( 330) hydrogen bonds : angle 4.03556 ( 924) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3688.77 seconds wall clock time: 63 minutes 15.44 seconds (3795.44 seconds total)