Starting phenix.real_space_refine on Thu Mar 5 00:43:02 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7re2_24431/03_2026/7re2_24431.cif Found real_map, /net/cci-nas-00/data/ceres_data/7re2_24431/03_2026/7re2_24431.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.17 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7re2_24431/03_2026/7re2_24431.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7re2_24431/03_2026/7re2_24431.map" model { file = "/net/cci-nas-00/data/ceres_data/7re2_24431/03_2026/7re2_24431.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7re2_24431/03_2026/7re2_24431.cif" } resolution = 3.17 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= 0.002 sd= 0.099 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: 9 Type Number sf(0) Gaussians Zn 5 6.06 5 Al 1 5.89 5 P 75 5.49 5 Mg 2 5.21 5 S 117 5.16 5 C 10578 2.51 5 N 2881 2.21 5 O 3434 1.98 5 F 3 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 48 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: 17096 Number of models: 1 Model: "" Number of chains: 9 Chain: "A" Number of atoms: 7470 Number of conformers: 1 Conformer: "" Number of residues, atoms: 927, 7470 Classifications: {'peptide': 927} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 896} Chain: "B" Number of atoms: 1408 Number of conformers: 1 Conformer: "" Number of residues, atoms: 186, 1408 Classifications: {'peptide': 186} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 179} Unresolved non-hydrogen bonds: 37 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'GLN:plan1': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 28 Chain: "C" Number of atoms: 576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 576 Classifications: {'peptide': 75} Link IDs: {'TRANS': 74} Chain: "D" Number of atoms: 1415 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1415 Classifications: {'peptide': 185} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 5, 'TRANS': 177} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'GLU:plan': 2, 'GLN:plan1': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 18 Chain: "E" Number of atoms: 4557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 590, 4557 Classifications: {'peptide': 590} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'CIS': 1, 'PTRANS': 29, 'TRANS': 559} Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 58 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 3, 'GLU:plan': 1, 'PHE:plan': 1, 'TYR:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 35 Chain: "P" Number of atoms: 719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 34, 719 Classifications: {'RNA': 34} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 15, 'rna3p_pyr': 18} Link IDs: {'rna3p': 33} Chain: "T" Number of atoms: 789 Number of conformers: 1 Conformer: "" Number of residues, atoms: 37, 789 Classifications: {'RNA': 37} Modifications used: {'rna3p_pur': 20, 'rna3p_pyr': 17} Link IDs: {'rna3p': 36} Chain: "A" Number of atoms: 91 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 91 Unusual residues: {' MG': 1, ' ZN': 2, '1N7': 2, 'ADP': 1} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 39 Unresolved non-hydrogen dihedrals: 20 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'1N7:plan-1': 1} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 71 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 71 Unusual residues: {' MG': 1, ' ZN': 3, '1N7': 1, 'ADP': 1, 'AF3': 1} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 1 List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 2454 SG CYS A 301 85.918 102.516 109.737 1.00 38.59 S ATOM 2495 SG CYS A 306 86.531 101.117 113.281 1.00 34.60 S ATOM 2527 SG CYS A 310 84.787 104.460 112.792 1.00 36.67 S ATOM 3935 SG CYS A 487 84.393 87.754 95.382 1.00 37.43 S ATOM 5188 SG CYS A 645 85.593 86.047 98.607 1.00 43.02 S ATOM 5194 SG CYS A 646 86.107 89.800 98.006 1.00 40.03 S ATOM 10896 SG CYS E 5 37.457 84.570 46.824 1.00 79.46 S ATOM 10917 SG CYS E 8 35.387 83.599 48.135 1.00 83.51 S ATOM 11055 SG CYS E 26 36.939 80.207 47.399 1.00 82.68 S ATOM 11076 SG CYS E 29 35.959 82.112 44.541 1.00 87.27 S ATOM 11241 SG CYS E 50 59.124 68.782 43.616 1.00116.45 S ATOM 11271 SG CYS E 55 60.774 69.332 40.436 1.00119.99 S ATOM 11404 SG CYS E 72 58.262 66.287 40.676 1.00122.40 S ATOM 10978 SG CYS E 16 47.202 83.633 40.362 1.00 93.01 S ATOM 10993 SG CYS E 19 46.267 87.298 39.423 1.00100.24 S Time building chain proxies: 4.06, per 1000 atoms: 0.24 Number of scatterers: 17096 At special positions: 0 Unit cell: (104.86, 154.08, 174.41, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 9 Type Number sf(0) Zn 5 29.99 S 117 16.00 P 75 15.00 Al 1 13.00 Mg 2 11.99 F 3 9.00 O 3434 8.00 N 2881 7.00 C 10578 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.60 Conformation dependent library (CDL) restraints added in 724.7 milliseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1001 " pdb="ZN ZN A1001 " - pdb=" ND1 HIS A 295 " pdb="ZN ZN A1001 " - pdb=" SG CYS A 310 " pdb="ZN ZN A1001 " - pdb=" SG CYS A 306 " pdb="ZN ZN A1001 " - pdb=" SG CYS A 301 " pdb=" ZN A1002 " pdb="ZN ZN A1002 " - pdb=" ND1 HIS A 642 " pdb="ZN ZN A1002 " - pdb=" SG CYS A 487 " pdb="ZN ZN A1002 " - pdb=" SG CYS A 646 " pdb="ZN ZN A1002 " - pdb=" SG CYS A 645 " pdb=" ZN E 701 " pdb="ZN ZN E 701 " - pdb=" SG CYS E 8 " pdb="ZN ZN E 701 " - pdb=" SG CYS E 26 " pdb="ZN ZN E 701 " - pdb=" SG CYS E 5 " pdb="ZN ZN E 701 " - pdb=" SG CYS E 29 " pdb=" ZN E 702 " pdb="ZN ZN E 702 " - pdb=" SG CYS E 55 " pdb="ZN ZN E 702 " - pdb=" SG CYS E 72 " pdb="ZN ZN E 702 " - pdb=" ND1 HIS E 75 " pdb="ZN ZN E 702 " - pdb=" SG CYS E 50 " pdb=" ZN E 703 " pdb="ZN ZN E 703 " - pdb=" NE2 HIS E 33 " pdb="ZN ZN E 703 " - pdb=" ND1 HIS E 39 " pdb="ZN ZN E 703 " - pdb=" SG CYS E 16 " pdb="ZN ZN E 703 " - pdb=" SG CYS E 19 " Number of angles added : 16 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3758 Finding SS restraints... Secondary structure from input PDB file: 85 helices and 21 sheets defined 49.8% alpha, 12.6% beta 34 base pairs and 39 stacking pairs defined. Time for finding SS restraints: 2.17 Creating SS restraints... Processing helix chain 'A' and resid 3 through 13 removed outlier: 3.696A pdb=" N PHE A 7 " --> pdb=" O ASP A 3 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU A 8 " --> pdb=" O ALA A 4 " (cutoff:3.500A) Processing helix chain 'A' and resid 76 through 90 Processing helix chain 'A' and resid 123 through 133 removed outlier: 3.601A pdb=" N LEU A 127 " --> pdb=" O THR A 123 " (cutoff:3.500A) Processing helix chain 'A' and resid 140 through 149 Processing helix chain 'A' and resid 155 through 159 Processing helix chain 'A' and resid 170 through 177 Processing helix chain 'A' and resid 178 through 200 Processing helix chain 'A' and resid 206 through 210 Processing helix chain 'A' and resid 234 through 248 removed outlier: 3.741A pdb=" N LEU A 240 " --> pdb=" O SER A 236 " (cutoff:3.500A) Proline residue: A 243 - end of helix removed outlier: 4.021A pdb=" N THR A 246 " --> pdb=" O MET A 242 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU A 247 " --> pdb=" O PRO A 243 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 255 removed outlier: 3.872A pdb=" N SER A 255 " --> pdb=" O THR A 252 " (cutoff:3.500A) Processing helix chain 'A' and resid 256 through 260 removed outlier: 3.586A pdb=" N ASP A 260 " --> pdb=" O VAL A 257 " (cutoff:3.500A) Processing helix chain 'A' and resid 275 through 287 Processing helix chain 'A' and resid 297 through 301 Processing helix chain 'A' and resid 303 through 318 removed outlier: 3.931A pdb=" N HIS A 309 " --> pdb=" O ARG A 305 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU A 316 " --> pdb=" O ASN A 312 " (cutoff:3.500A) Processing helix chain 'A' and resid 367 through 377 Processing helix chain 'A' and resid 378 through 384 Processing helix chain 'A' and resid 416 through 426 Processing helix chain 'A' and resid 447 through 454 removed outlier: 3.531A pdb=" N SER A 451 " --> pdb=" O ASN A 447 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 459 Processing helix chain 'A' and resid 465 through 480 removed outlier: 3.768A pdb=" N PHE A 471 " --> pdb=" O ARG A 467 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N GLU A 474 " --> pdb=" O LEU A 470 " (cutoff:3.500A) Processing helix chain 'A' and resid 489 through 493 Processing helix chain 'A' and resid 505 through 509 Processing helix chain 'A' and resid 511 through 519 removed outlier: 3.977A pdb=" N TYR A 515 " --> pdb=" O LYS A 511 " (cutoff:3.500A) Processing helix chain 'A' and resid 520 through 532 removed outlier: 3.536A pdb=" N LEU A 527 " --> pdb=" O ASP A 523 " (cutoff:3.500A) Processing helix chain 'A' and resid 561 through 580 removed outlier: 4.044A pdb=" N THR A 567 " --> pdb=" O CYS A 563 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N LYS A 574 " --> pdb=" O GLN A 570 " (cutoff:3.500A) removed outlier: 5.806A pdb=" N LEU A 575 " --> pdb=" O PHE A 571 " (cutoff:3.500A) Processing helix chain 'A' and resid 596 through 606 Processing helix chain 'A' and resid 621 through 626 Processing helix chain 'A' and resid 627 through 639 Processing helix chain 'A' and resid 647 through 663 Processing helix chain 'A' and resid 687 through 709 Processing helix chain 'A' and resid 717 through 733 Processing helix chain 'A' and resid 738 through 753 Processing helix chain 'A' and resid 768 through 774 Processing helix chain 'A' and resid 778 through 790 Processing helix chain 'A' and resid 804 through 808 Processing helix chain 'A' and resid 833 through 842 Processing helix chain 'A' and resid 846 through 851 removed outlier: 3.611A pdb=" N ASP A 851 " --> pdb=" O VAL A 848 " (cutoff:3.500A) Processing helix chain 'A' and resid 856 through 867 Processing helix chain 'A' and resid 868 through 872 Processing helix chain 'A' and resid 874 through 903 removed outlier: 4.246A pdb=" N VAL A 880 " --> pdb=" O GLU A 876 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N PHE A 881 " --> pdb=" O TYR A 877 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS A 882 " --> pdb=" O ALA A 878 " (cutoff:3.500A) Processing helix chain 'A' and resid 911 through 915 removed outlier: 3.591A pdb=" N ARG A 914 " --> pdb=" O ASN A 911 " (cutoff:3.500A) Processing helix chain 'A' and resid 917 through 923 removed outlier: 4.414A pdb=" N TYR A 921 " --> pdb=" O GLU A 917 " (cutoff:3.500A) Processing helix chain 'A' and resid 924 through 926 No H-bonds generated for 'chain 'A' and resid 924 through 926' Processing helix chain 'B' and resid 9 through 29 removed outlier: 3.927A pdb=" N ALA B 13 " --> pdb=" O LEU B 9 " (cutoff:3.500A) Processing helix chain 'B' and resid 31 through 98 removed outlier: 3.948A pdb=" N MET B 55 " --> pdb=" O ARG B 51 " (cutoff:3.500A) Processing helix chain 'B' and resid 99 through 110 Processing helix chain 'B' and resid 119 through 125 Processing helix chain 'B' and resid 134 through 143 removed outlier: 3.958A pdb=" N ASP B 143 " --> pdb=" O LYS B 139 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 172 removed outlier: 3.517A pdb=" N ILE B 172 " --> pdb=" O LEU B 169 " (cutoff:3.500A) Processing helix chain 'B' and resid 176 through 180 Processing helix chain 'C' and resid 2 through 20 removed outlier: 3.541A pdb=" N LYS C 7 " --> pdb=" O MET C 3 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N CYS C 8 " --> pdb=" O SER C 4 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N VAL C 11 " --> pdb=" O LYS C 7 " (cutoff:3.500A) Processing helix chain 'C' and resid 21 through 24 Processing helix chain 'C' and resid 25 through 41 removed outlier: 3.632A pdb=" N GLN C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 62 removed outlier: 3.593A pdb=" N VAL C 58 " --> pdb=" O SER C 54 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU C 59 " --> pdb=" O LEU C 55 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N MET C 62 " --> pdb=" O VAL C 58 " (cutoff:3.500A) Processing helix chain 'C' and resid 67 through 73 Processing helix chain 'D' and resid 9 through 29 Processing helix chain 'D' and resid 32 through 82 Processing helix chain 'D' and resid 83 through 99 removed outlier: 3.700A pdb=" N ASP D 99 " --> pdb=" O LEU D 95 " (cutoff:3.500A) Processing helix chain 'D' and resid 100 through 113 Processing helix chain 'D' and resid 134 through 141 Processing helix chain 'D' and resid 168 through 172 removed outlier: 3.701A pdb=" N ILE D 172 " --> pdb=" O LEU D 169 " (cutoff:3.500A) Processing helix chain 'D' and resid 176 through 180 Processing helix chain 'E' and resid 26 through 35 Processing helix chain 'E' and resid 59 through 63 Processing helix chain 'E' and resid 93 through 97 removed outlier: 3.627A pdb=" N THR E 96 " --> pdb=" O TYR E 93 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N CYS E 97 " --> pdb=" O LYS E 94 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 93 through 97' Processing helix chain 'E' and resid 102 through 112 removed outlier: 3.592A pdb=" N PHE E 106 " --> pdb=" O ASN E 102 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASN E 107 " --> pdb=" O VAL E 103 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA E 108 " --> pdb=" O THR E 104 " (cutoff:3.500A) Processing helix chain 'E' and resid 116 through 124 removed outlier: 4.289A pdb=" N TYR E 120 " --> pdb=" O ASN E 116 " (cutoff:3.500A) Processing helix chain 'E' and resid 127 through 145 Processing helix chain 'E' and resid 146 through 149 Processing helix chain 'E' and resid 262 through 264 No H-bonds generated for 'chain 'E' and resid 262 through 264' Processing helix chain 'E' and resid 265 through 275 Processing helix chain 'E' and resid 287 through 299 removed outlier: 4.013A pdb=" N ILE E 293 " --> pdb=" O SER E 289 " (cutoff:3.500A) Processing helix chain 'E' and resid 311 through 325 Processing helix chain 'E' and resid 361 through 363 No H-bonds generated for 'chain 'E' and resid 361 through 363' Processing helix chain 'E' and resid 376 through 379 Processing helix chain 'E' and resid 380 through 390 Processing helix chain 'E' and resid 418 through 422 Processing helix chain 'E' and resid 423 through 432 removed outlier: 3.718A pdb=" N ILE E 432 " --> pdb=" O LEU E 428 " (cutoff:3.500A) Processing helix chain 'E' and resid 445 through 453 Processing helix chain 'E' and resid 489 through 499 Processing helix chain 'E' and resid 503 through 507 removed outlier: 3.866A pdb=" N ARG E 507 " --> pdb=" O PRO E 504 " (cutoff:3.500A) Processing helix chain 'E' and resid 515 through 527 removed outlier: 4.232A pdb=" N SER E 523 " --> pdb=" O ASN E 519 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N LYS E 524 " --> pdb=" O ALA E 520 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ILE E 525 " --> pdb=" O VAL E 521 " (cutoff:3.500A) Processing helix chain 'E' and resid 532 through 537 Processing helix chain 'E' and resid 557 through 566 Processing helix chain 'E' and resid 578 through 585 removed outlier: 4.064A pdb=" N LEU E 585 " --> pdb=" O LEU E 581 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 19 through 21 removed outlier: 5.102A pdb=" N SER A 68 " --> pdb=" O GLU A 58 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N ASP A 60 " --> pdb=" O ILE A 66 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N ILE A 66 " --> pdb=" O ASP A 60 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N TYR A 69 " --> pdb=" O ARG A 118 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N PHE A 104 " --> pdb=" O VAL A 111 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 36 through 38 Processing sheet with id=AA3, first strand: chain 'A' and resid 223 through 224 removed outlier: 7.316A pdb=" N VAL A 233 " --> pdb=" O ILE A 201 " (cutoff:3.500A) removed outlier: 7.316A pdb=" N GLY A 203 " --> pdb=" O VAL A 233 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 352 through 355 removed outlier: 6.141A pdb=" N LEU A 329 " --> pdb=" O THR A 344 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N TYR A 346 " --> pdb=" O GLY A 327 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N GLY A 327 " --> pdb=" O TYR A 346 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 338 through 339 removed outlier: 6.500A pdb=" N PHE A 334 " --> pdb=" O SER A 363 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 556 through 560 removed outlier: 3.501A pdb=" N ALA A 399 " --> pdb=" O LEU A 673 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N VAL A 675 " --> pdb=" O SER A 397 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N SER A 397 " --> pdb=" O VAL A 675 " (cutoff:3.500A) removed outlier: 5.301A pdb=" N VAL A 398 " --> pdb=" O LEU A 388 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N LEU A 388 " --> pdb=" O VAL A 398 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N LEU B 189 " --> pdb=" O ILE B 156 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ILE B 156 " --> pdb=" O LEU B 189 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 414 through 415 Processing sheet with id=AA8, first strand: chain 'A' and resid 755 through 758 Processing sheet with id=AA9, first strand: chain 'A' and resid 816 through 822 Processing sheet with id=AB1, first strand: chain 'D' and resid 127 through 132 removed outlier: 6.361A pdb=" N ILE D 185 " --> pdb=" O VAL D 159 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N VAL D 159 " --> pdb=" O ILE D 185 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N THR D 187 " --> pdb=" O GLN D 157 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 127 through 132 removed outlier: 6.361A pdb=" N ILE D 185 " --> pdb=" O VAL D 159 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N VAL D 159 " --> pdb=" O ILE D 185 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N THR D 187 " --> pdb=" O GLN D 157 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N VAL D 159 " --> pdb=" O VAL D 167 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 3 through 4 Processing sheet with id=AB4, first strand: chain 'E' and resid 24 through 25 removed outlier: 3.768A pdb=" N LEU E 14 " --> pdb=" O LEU E 25 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 64 through 66 Processing sheet with id=AB6, first strand: chain 'E' and resid 84 through 85 Processing sheet with id=AB7, first strand: chain 'E' and resid 166 through 167 removed outlier: 3.552A pdb=" N ALA E 152 " --> pdb=" O PHE E 225 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N GLY E 196 " --> pdb=" O GLY E 184 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ARG E 212 " --> pdb=" O THR E 199 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 162 through 164 Processing sheet with id=AB9, first strand: chain 'E' and resid 356 through 359 removed outlier: 3.739A pdb=" N ALA E 308 " --> pdb=" O CYS E 358 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N VAL E 305 " --> pdb=" O VAL E 372 " (cutoff:3.500A) removed outlier: 7.524A pdb=" N ASP E 374 " --> pdb=" O VAL E 305 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N THR E 307 " --> pdb=" O ASP E 374 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 366 through 368 removed outlier: 6.470A pdb=" N THR E 366 " --> pdb=" O ARG E 392 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'E' and resid 471 through 475 removed outlier: 6.998A pdb=" N ASP E 542 " --> pdb=" O LYS E 569 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLY E 571 " --> pdb=" O ASP E 542 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N VAL E 544 " --> pdb=" O GLY E 571 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 481 through 482 765 hydrogen bonds defined for protein. 2109 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 84 hydrogen bonds 168 hydrogen bond angles 0 basepair planarities 34 basepair parallelities 39 stacking parallelities Total time for adding SS restraints: 3.81 Time building geometry restraints manager: 1.94 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 4780 1.33 - 1.45: 3334 1.45 - 1.57: 9123 1.57 - 1.69: 197 1.69 - 1.81: 175 Bond restraints: 17609 Sorted by residual: bond pdb=" F2 AF3 E 706 " pdb="AL AF3 E 706 " ideal model delta sigma weight residual 1.637 1.800 -0.163 2.00e-02 2.50e+03 6.66e+01 bond pdb=" F1 AF3 E 706 " pdb="AL AF3 E 706 " ideal model delta sigma weight residual 1.637 1.799 -0.162 2.00e-02 2.50e+03 6.52e+01 bond pdb=" F3 AF3 E 706 " pdb="AL AF3 E 706 " ideal model delta sigma weight residual 1.637 1.798 -0.161 2.00e-02 2.50e+03 6.51e+01 bond pdb=" C17 1N7 A1005 " pdb=" C18 1N7 A1005 " ideal model delta sigma weight residual 1.528 1.636 -0.108 2.00e-02 2.50e+03 2.94e+01 bond pdb=" C17 1N7 A1006 " pdb=" C18 1N7 A1006 " ideal model delta sigma weight residual 1.528 1.631 -0.103 2.00e-02 2.50e+03 2.65e+01 ... (remaining 17604 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.52: 24017 2.52 - 5.04: 208 5.04 - 7.56: 40 7.56 - 10.08: 6 10.08 - 12.60: 3 Bond angle restraints: 24274 Sorted by residual: angle pdb=" C LYS E 189 " pdb=" N ASN E 190 " pdb=" CA ASN E 190 " ideal model delta sigma weight residual 121.70 134.30 -12.60 1.80e+00 3.09e-01 4.90e+01 angle pdb=" N ILE E 432 " pdb=" CA ILE E 432 " pdb=" C ILE E 432 " ideal model delta sigma weight residual 113.47 109.50 3.97 1.01e+00 9.80e-01 1.54e+01 angle pdb=" C4 1N7 A1005 " pdb=" C5 1N7 A1005 " pdb=" C9 1N7 A1005 " ideal model delta sigma weight residual 117.60 105.93 11.67 3.00e+00 1.11e-01 1.51e+01 angle pdb=" C LEU A 758 " pdb=" N SER A 759 " pdb=" CA SER A 759 " ideal model delta sigma weight residual 121.54 128.92 -7.38 1.91e+00 2.74e-01 1.49e+01 angle pdb=" N LYS E 189 " pdb=" CA LYS E 189 " pdb=" C LYS E 189 " ideal model delta sigma weight residual 110.80 118.73 -7.93 2.13e+00 2.20e-01 1.39e+01 ... (remaining 24269 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.83: 10437 35.83 - 71.65: 291 71.65 - 107.48: 50 107.48 - 143.30: 9 143.30 - 179.13: 4 Dihedral angle restraints: 10791 sinusoidal: 4972 harmonic: 5819 Sorted by residual: dihedral pdb=" CA LYS E 189 " pdb=" C LYS E 189 " pdb=" N ASN E 190 " pdb=" CA ASN E 190 " ideal model delta harmonic sigma weight residual 0.00 39.02 -39.02 0 5.00e+00 4.00e-02 6.09e+01 dihedral pdb=" O2A ADP A1004 " pdb=" O3A ADP A1004 " pdb=" PA ADP A1004 " pdb=" PB ADP A1004 " ideal model delta sinusoidal sigma weight residual -60.00 119.13 -179.13 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" C5' ADP A1004 " pdb=" O5' ADP A1004 " pdb=" PA ADP A1004 " pdb=" O2A ADP A1004 " ideal model delta sinusoidal sigma weight residual 300.00 125.31 174.69 1 2.00e+01 2.50e-03 4.79e+01 ... (remaining 10788 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 1.028: 2828 1.028 - 2.055: 0 2.055 - 3.083: 0 3.083 - 4.110: 0 4.110 - 5.138: 2 Chirality restraints: 2830 Sorted by residual: chirality pdb=" C6 1N7 A1005 " pdb=" C18 1N7 A1005 " pdb=" C5 1N7 A1005 " pdb=" C7 1N7 A1005 " both_signs ideal model delta sigma weight residual False -2.43 2.71 -5.14 2.00e-01 2.50e+01 6.60e+02 chirality pdb=" C18 1N7 A1005 " pdb=" C17 1N7 A1005 " pdb=" C19 1N7 A1005 " pdb=" C6 1N7 A1005 " both_signs ideal model delta sigma weight residual False 2.53 -2.59 5.12 2.00e-01 2.50e+01 6.56e+02 chirality pdb=" C17 1N7 A1006 " pdb=" C16 1N7 A1006 " pdb=" C18 1N7 A1006 " pdb=" O3 1N7 A1006 " both_signs ideal model delta sigma weight residual False 2.40 2.81 -0.41 2.00e-01 2.50e+01 4.23e+00 ... (remaining 2827 not shown) Planarity restraints: 2811 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE D 132 " 0.025 5.00e-02 4.00e+02 3.77e-02 2.27e+00 pdb=" N PRO D 133 " -0.065 5.00e-02 4.00e+02 pdb=" CA PRO D 133 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO D 133 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL A 231 " 0.025 5.00e-02 4.00e+02 3.76e-02 2.26e+00 pdb=" N PRO A 232 " -0.065 5.00e-02 4.00e+02 pdb=" CA PRO A 232 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO A 232 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR A 926 " 0.021 5.00e-02 4.00e+02 3.10e-02 1.54e+00 pdb=" N PRO A 927 " -0.054 5.00e-02 4.00e+02 pdb=" CA PRO A 927 " 0.016 5.00e-02 4.00e+02 pdb=" CD PRO A 927 " 0.017 5.00e-02 4.00e+02 ... (remaining 2808 not shown) Histogram of nonbonded interaction distances: 1.93 - 2.53: 117 2.53 - 3.12: 12891 3.12 - 3.71: 27451 3.71 - 4.31: 38357 4.31 - 4.90: 63303 Nonbonded interactions: 142119 Sorted by model distance: nonbonded pdb="MG MG A1003 " pdb=" O1A ADP A1004 " model vdw 1.932 2.170 nonbonded pdb=" O3B ADP E 704 " pdb="MG MG E 705 " model vdw 1.994 2.170 nonbonded pdb=" OD1 ASN A 209 " pdb="MG MG A1003 " model vdw 2.003 2.170 nonbonded pdb=" OG SER E 289 " pdb="MG MG E 705 " model vdw 2.039 2.170 nonbonded pdb=" OD2 ASP A 218 " pdb="MG MG A1003 " model vdw 2.048 2.170 ... (remaining 142114 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 Found NCS groups: ncs_group { reference = (chain 'B' and (resid 7 through 22 or (resid 23 through 25 and (name N or name C \ A or name C or name O or name CB )) or resid 26 through 191)) selection = (chain 'D' and (resid 7 through 31 or (resid 32 and (name N or name CA or name C \ or name O or name CB )) or resid 33 through 35 or (resid 36 and (name N or name \ CA or name C or name O or name CB )) or resid 37 through 38 or (resid 39 and (n \ ame N or name CA or name C or name O or name CB )) or resid 40 through 47 or (re \ sid 48 and (name N or name CA or name C or name O or name CB )) or resid 49 thro \ ugh 191)) } 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: 2.810 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: 0.240 Check model and map are aligned: 0.040 Set scattering table: 0.050 Process input model: 20.360 Find NCS groups from input model: 0.110 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.440 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 25.100 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8057 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 : 0.010 0.877 17630 Z= 0.732 Angle : 0.755 40.155 24290 Z= 0.341 Chirality : 0.145 5.138 2830 Planarity : 0.003 0.038 2811 Dihedral : 16.681 179.128 7033 Min Nonbonded Distance : 1.932 Molprobity Statistics. All-atom Clashscore : 8.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.02 % Favored : 94.98 % Rotamer: Outliers : 2.42 % Allowed : 7.62 % Favored : 89.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -0.57 (0.19), residues: 1953 helix: 0.72 (0.18), residues: 848 sheet: -0.99 (0.34), residues: 223 loop : -1.26 (0.20), residues: 882 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 96 TYR 0.016 0.001 TYR A 788 PHE 0.016 0.002 PHE A 741 TRP 0.015 0.001 TRP A 916 HIS 0.008 0.001 HIS A 309 Details of bonding type rmsd covalent geometry : bond 0.00652 (17609) covalent geometry : angle 0.65026 (24274) hydrogen bonds : bond 0.16837 ( 840) hydrogen bonds : angle 6.11951 ( 2277) metal coordination : bond 0.06658 ( 20) metal coordination : angle 14.93358 ( 16) Misc. bond : bond 0.87742 ( 1) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 218 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 177 time to evaluate : 0.700 Fit side-chains revert: symmetry clash REVERT: A 221 ASP cc_start: 0.7776 (p0) cc_final: 0.7570 (p0) REVERT: A 258 ASP cc_start: 0.7065 (t0) cc_final: 0.6801 (t0) REVERT: D 70 MET cc_start: 0.7958 (tpt) cc_final: 0.7752 (tpt) outliers start: 41 outliers final: 25 residues processed: 217 average time/residue: 0.1387 time to fit residues: 44.8741 Evaluate side-chains 180 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 155 time to evaluate : 0.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 686 THR Chi-restraints excluded: chain A residue 784 SER Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain D residue 9 LEU Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 131 VAL Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 161 ASP Chi-restraints excluded: chain D residue 163 ASP Chi-restraints excluded: chain E residue 126 CYS Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 371 VAL Chi-restraints excluded: chain E residue 426 CYS Chi-restraints excluded: chain E residue 438 LEU Chi-restraints excluded: chain E residue 448 ILE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 526 LEU Chi-restraints excluded: chain E residue 562 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 98 optimal weight: 2.9990 chunk 194 optimal weight: 20.0000 chunk 107 optimal weight: 0.9990 chunk 10 optimal weight: 2.9990 chunk 66 optimal weight: 0.7980 chunk 130 optimal weight: 6.9990 chunk 124 optimal weight: 3.9990 chunk 103 optimal weight: 0.7980 chunk 77 optimal weight: 3.9990 chunk 122 optimal weight: 7.9990 chunk 91 optimal weight: 0.6980 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 403 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4090 r_free = 0.4090 target = 0.156324 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3512 r_free = 0.3512 target = 0.105423 restraints weight = 25510.139| |-----------------------------------------------------------------------------| r_work (start): 0.3401 rms_B_bonded: 2.14 r_work: 0.3109 rms_B_bonded: 2.88 restraints_weight: 0.5000 r_work: 0.2967 rms_B_bonded: 4.65 restraints_weight: 0.2500 r_work (final): 0.2967 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8314 moved from start: 0.0933 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 17630 Z= 0.156 Angle : 0.577 15.463 24290 Z= 0.286 Chirality : 0.040 0.236 2830 Planarity : 0.004 0.037 2811 Dihedral : 15.296 176.715 3511 Min Nonbonded Distance : 1.944 Molprobity Statistics. All-atom Clashscore : 6.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.51 % Favored : 95.49 % Rotamer: Outliers : 2.72 % Allowed : 10.27 % Favored : 87.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -0.33 (0.19), residues: 1953 helix: 0.85 (0.18), residues: 871 sheet: -0.72 (0.35), residues: 201 loop : -1.15 (0.20), residues: 881 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG E 443 TYR 0.017 0.001 TYR D 138 PHE 0.017 0.002 PHE E 422 TRP 0.010 0.001 TRP A 916 HIS 0.006 0.001 HIS A 309 Details of bonding type rmsd covalent geometry : bond 0.00351 (17609) covalent geometry : angle 0.55928 (24274) hydrogen bonds : bond 0.04079 ( 840) hydrogen bonds : angle 4.53953 ( 2277) metal coordination : bond 0.00955 ( 20) metal coordination : angle 5.55834 ( 16) Misc. bond : bond 0.00204 ( 1) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 167 time to evaluate : 0.580 Fit side-chains REVERT: A 10 ARG cc_start: 0.8164 (OUTLIER) cc_final: 0.7895 (tpt90) REVERT: A 221 ASP cc_start: 0.8513 (p0) cc_final: 0.8155 (p0) REVERT: A 258 ASP cc_start: 0.8120 (t0) cc_final: 0.7775 (t0) REVERT: B 43 ASN cc_start: 0.7459 (m-40) cc_final: 0.7247 (t0) REVERT: B 104 ASN cc_start: 0.8322 (m-40) cc_final: 0.7820 (m110) REVERT: C 34 GLN cc_start: 0.8605 (tp40) cc_final: 0.7940 (tm-30) REVERT: D 38 LEU cc_start: 0.7180 (mt) cc_final: 0.6804 (tt) REVERT: E 378 MET cc_start: 0.6721 (ttm) cc_final: 0.6516 (ttm) REVERT: E 420 GLU cc_start: 0.7624 (pt0) cc_final: 0.7412 (pt0) outliers start: 46 outliers final: 32 residues processed: 203 average time/residue: 0.1300 time to fit residues: 39.4264 Evaluate side-chains 185 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 152 time to evaluate : 0.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 ARG Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 113 HIS Chi-restraints excluded: chain A residue 189 THR Chi-restraints excluded: chain A residue 257 VAL Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 682 SER Chi-restraints excluded: chain A residue 736 ASP Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 910 ASP Chi-restraints excluded: chain A residue 926 THR Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain D residue 9 LEU Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 371 VAL Chi-restraints excluded: chain E residue 426 CYS Chi-restraints excluded: chain E residue 438 LEU Chi-restraints excluded: chain E residue 448 ILE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 526 LEU Chi-restraints excluded: chain E residue 562 ASN Chi-restraints excluded: chain E residue 572 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 159 optimal weight: 0.4980 chunk 42 optimal weight: 2.9990 chunk 140 optimal weight: 20.0000 chunk 126 optimal weight: 4.9990 chunk 68 optimal weight: 3.9990 chunk 53 optimal weight: 0.7980 chunk 167 optimal weight: 0.9980 chunk 95 optimal weight: 5.9990 chunk 156 optimal weight: 0.2980 chunk 189 optimal weight: 5.9990 chunk 31 optimal weight: 2.9990 overall best weight: 1.1182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 403 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4099 r_free = 0.4099 target = 0.157065 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.105274 restraints weight = 25597.144| |-----------------------------------------------------------------------------| r_work (start): 0.3403 rms_B_bonded: 2.04 r_work: 0.3147 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.3012 rms_B_bonded: 4.47 restraints_weight: 0.2500 r_work (final): 0.3012 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8310 moved from start: 0.1192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 17630 Z= 0.138 Angle : 0.537 12.648 24290 Z= 0.267 Chirality : 0.039 0.231 2830 Planarity : 0.003 0.034 2811 Dihedral : 14.718 171.028 3501 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 6.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.45 % Favored : 95.55 % Rotamer: Outliers : 3.01 % Allowed : 11.22 % Favored : 85.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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 (0.19), residues: 1953 helix: 0.99 (0.18), residues: 872 sheet: -0.68 (0.35), residues: 208 loop : -1.02 (0.21), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG D 51 TYR 0.013 0.001 TYR E 31 PHE 0.014 0.001 PHE A 652 TRP 0.012 0.001 TRP A 916 HIS 0.006 0.001 HIS A 309 Details of bonding type rmsd covalent geometry : bond 0.00312 (17609) covalent geometry : angle 0.52307 (24274) hydrogen bonds : bond 0.03688 ( 840) hydrogen bonds : angle 4.30767 ( 2277) metal coordination : bond 0.00731 ( 20) metal coordination : angle 4.73978 ( 16) Misc. bond : bond 0.00090 ( 1) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 165 time to evaluate : 0.603 Fit side-chains revert: symmetry clash REVERT: A 10 ARG cc_start: 0.8152 (OUTLIER) cc_final: 0.7921 (tpt90) REVERT: A 98 LYS cc_start: 0.8390 (tptt) cc_final: 0.8078 (mmmt) REVERT: A 110 MET cc_start: 0.8275 (mmm) cc_final: 0.7884 (mmm) REVERT: A 221 ASP cc_start: 0.8565 (p0) cc_final: 0.8209 (p0) REVERT: A 258 ASP cc_start: 0.8080 (t0) cc_final: 0.7750 (t0) REVERT: A 260 ASP cc_start: 0.8471 (t0) cc_final: 0.8270 (t0) REVERT: A 626 MET cc_start: 0.9102 (ttm) cc_final: 0.8893 (ttm) REVERT: C 34 GLN cc_start: 0.8599 (tp40) cc_final: 0.7952 (tm-30) REVERT: D 38 LEU cc_start: 0.7200 (mt) cc_final: 0.6824 (tp) REVERT: E 376 ILE cc_start: 0.5584 (OUTLIER) cc_final: 0.5318 (pp) REVERT: E 378 MET cc_start: 0.6712 (ttm) cc_final: 0.6492 (ttm) REVERT: E 420 GLU cc_start: 0.7729 (pt0) cc_final: 0.7497 (pt0) REVERT: E 543 TYR cc_start: 0.4821 (m-80) cc_final: 0.4575 (m-80) outliers start: 51 outliers final: 35 residues processed: 208 average time/residue: 0.1292 time to fit residues: 40.2612 Evaluate side-chains 192 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 155 time to evaluate : 0.623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 ARG Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 113 HIS Chi-restraints excluded: chain A residue 116 ARG Chi-restraints excluded: chain A residue 189 THR Chi-restraints excluded: chain A residue 257 VAL Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 658 GLU Chi-restraints excluded: chain A residue 686 THR Chi-restraints excluded: chain A residue 736 ASP Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain D residue 9 LEU Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 142 CYS Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 247 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 371 VAL Chi-restraints excluded: chain E residue 376 ILE Chi-restraints excluded: chain E residue 426 CYS Chi-restraints excluded: chain E residue 438 LEU Chi-restraints excluded: chain E residue 448 ILE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 526 LEU Chi-restraints excluded: chain E residue 562 ASN Chi-restraints excluded: chain E residue 570 VAL Chi-restraints excluded: chain E residue 572 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 84 optimal weight: 0.0980 chunk 109 optimal weight: 3.9990 chunk 148 optimal weight: 6.9990 chunk 53 optimal weight: 4.9990 chunk 51 optimal weight: 5.9990 chunk 176 optimal weight: 9.9990 chunk 48 optimal weight: 1.9990 chunk 87 optimal weight: 3.9990 chunk 68 optimal weight: 4.9990 chunk 132 optimal weight: 0.9990 chunk 93 optimal weight: 9.9990 overall best weight: 2.2188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 403 ASN E 464 HIS E 470 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4072 r_free = 0.4072 target = 0.154817 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3451 r_free = 0.3451 target = 0.102506 restraints weight = 25511.308| |-----------------------------------------------------------------------------| r_work (start): 0.3371 rms_B_bonded: 2.05 r_work: 0.3111 rms_B_bonded: 2.68 restraints_weight: 0.5000 r_work: 0.2976 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.2976 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8335 moved from start: 0.1266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 17630 Z= 0.224 Angle : 0.578 12.760 24290 Z= 0.292 Chirality : 0.041 0.242 2830 Planarity : 0.003 0.037 2811 Dihedral : 14.501 171.068 3497 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.92 % Favored : 95.08 % Rotamer: Outliers : 3.60 % Allowed : 12.57 % Favored : 83.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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 (0.19), residues: 1953 helix: 0.89 (0.18), residues: 873 sheet: -0.69 (0.35), residues: 208 loop : -1.06 (0.21), residues: 872 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 96 TYR 0.016 0.001 TYR A 788 PHE 0.018 0.002 PHE A 741 TRP 0.012 0.001 TRP A 916 HIS 0.009 0.001 HIS A 309 Details of bonding type rmsd covalent geometry : bond 0.00525 (17609) covalent geometry : angle 0.56784 (24274) hydrogen bonds : bond 0.04043 ( 840) hydrogen bonds : angle 4.35424 ( 2277) metal coordination : bond 0.00999 ( 20) metal coordination : angle 4.24998 ( 16) Misc. bond : bond 0.00001 ( 1) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 227 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 166 time to evaluate : 0.552 Fit side-chains revert: symmetry clash REVERT: A 221 ASP cc_start: 0.8682 (p0) cc_final: 0.8293 (p0) REVERT: A 258 ASP cc_start: 0.8125 (t0) cc_final: 0.7809 (t0) REVERT: A 542 MET cc_start: 0.9126 (mmm) cc_final: 0.8848 (mmm) REVERT: B 43 ASN cc_start: 0.7528 (m-40) cc_final: 0.7099 (t0) REVERT: B 104 ASN cc_start: 0.8296 (m-40) cc_final: 0.7835 (m-40) REVERT: E 376 ILE cc_start: 0.5684 (OUTLIER) cc_final: 0.5424 (pp) REVERT: E 378 MET cc_start: 0.6774 (ttm) cc_final: 0.6519 (ttm) REVERT: E 420 GLU cc_start: 0.7735 (pt0) cc_final: 0.7529 (pt0) REVERT: E 543 TYR cc_start: 0.5332 (m-80) cc_final: 0.5049 (m-80) outliers start: 61 outliers final: 45 residues processed: 213 average time/residue: 0.1280 time to fit residues: 40.9157 Evaluate side-chains 203 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 157 time to evaluate : 0.502 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 113 HIS Chi-restraints excluded: chain A residue 116 ARG Chi-restraints excluded: chain A residue 160 LYS Chi-restraints excluded: chain A residue 189 THR Chi-restraints excluded: chain A residue 257 VAL Chi-restraints excluded: chain A residue 262 THR Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 615 MET Chi-restraints excluded: chain A residue 658 GLU Chi-restraints excluded: chain A residue 686 THR Chi-restraints excluded: chain A residue 755 MET Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 899 MET Chi-restraints excluded: chain A residue 926 THR Chi-restraints excluded: chain B residue 107 ILE Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain D residue 9 LEU Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 142 CYS Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 247 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 371 VAL Chi-restraints excluded: chain E residue 376 ILE Chi-restraints excluded: chain E residue 426 CYS Chi-restraints excluded: chain E residue 438 LEU Chi-restraints excluded: chain E residue 448 ILE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 464 HIS Chi-restraints excluded: chain E residue 526 LEU Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain E residue 562 ASN Chi-restraints excluded: chain E residue 570 VAL Chi-restraints excluded: chain E residue 572 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 1 optimal weight: 6.9990 chunk 98 optimal weight: 3.9990 chunk 161 optimal weight: 0.9990 chunk 55 optimal weight: 5.9990 chunk 13 optimal weight: 1.9990 chunk 138 optimal weight: 2.9990 chunk 78 optimal weight: 0.9990 chunk 14 optimal weight: 0.8980 chunk 194 optimal weight: 20.0000 chunk 34 optimal weight: 2.9990 chunk 44 optimal weight: 0.9980 overall best weight: 1.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 403 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4091 r_free = 0.4091 target = 0.156445 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.104936 restraints weight = 25391.293| |-----------------------------------------------------------------------------| r_work (start): 0.3388 rms_B_bonded: 2.35 r_work: 0.3129 rms_B_bonded: 2.70 restraints_weight: 0.5000 r_work: 0.2992 rms_B_bonded: 4.37 restraints_weight: 0.2500 r_work (final): 0.2992 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.1422 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 17630 Z= 0.140 Angle : 0.530 12.728 24290 Z= 0.267 Chirality : 0.039 0.234 2830 Planarity : 0.003 0.039 2811 Dihedral : 14.384 170.234 3497 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 3.19 % Allowed : 13.58 % Favored : 83.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -0.07 (0.19), residues: 1953 helix: 1.04 (0.18), residues: 873 sheet: -0.60 (0.34), residues: 213 loop : -1.00 (0.21), residues: 867 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 96 TYR 0.012 0.001 TYR A 515 PHE 0.018 0.001 PHE E 561 TRP 0.012 0.001 TRP A 916 HIS 0.007 0.001 HIS E 464 Details of bonding type rmsd covalent geometry : bond 0.00318 (17609) covalent geometry : angle 0.52112 (24274) hydrogen bonds : bond 0.03536 ( 840) hydrogen bonds : angle 4.21261 ( 2277) metal coordination : bond 0.00672 ( 20) metal coordination : angle 3.84383 ( 16) Misc. bond : bond 0.00019 ( 1) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 215 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 161 time to evaluate : 0.488 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 58 GLU cc_start: 0.8556 (OUTLIER) cc_final: 0.8062 (tt0) REVERT: A 221 ASP cc_start: 0.8595 (p0) cc_final: 0.8180 (p0) REVERT: A 258 ASP cc_start: 0.8161 (t0) cc_final: 0.7835 (t0) REVERT: A 431 GLU cc_start: 0.7253 (mt-10) cc_final: 0.6999 (mt-10) REVERT: A 626 MET cc_start: 0.9089 (ttm) cc_final: 0.8872 (ttm) REVERT: A 665 GLU cc_start: 0.8375 (pm20) cc_final: 0.7777 (pm20) REVERT: C 34 GLN cc_start: 0.8595 (tp40) cc_final: 0.7985 (tm-30) REVERT: D 38 LEU cc_start: 0.7248 (mt) cc_final: 0.6799 (tp) REVERT: E 376 ILE cc_start: 0.5487 (OUTLIER) cc_final: 0.5230 (pp) REVERT: E 378 MET cc_start: 0.6742 (ttm) cc_final: 0.6489 (ttm) REVERT: E 543 TYR cc_start: 0.5260 (m-80) cc_final: 0.4915 (m-80) outliers start: 54 outliers final: 43 residues processed: 204 average time/residue: 0.1279 time to fit residues: 39.3400 Evaluate side-chains 201 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 156 time to evaluate : 0.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 58 GLU Chi-restraints excluded: chain A residue 89 LEU Chi-restraints excluded: chain A residue 114 ILE Chi-restraints excluded: chain A residue 116 ARG Chi-restraints excluded: chain A residue 160 LYS Chi-restraints excluded: chain A residue 189 THR Chi-restraints excluded: chain A residue 257 VAL Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 686 THR Chi-restraints excluded: chain A residue 736 ASP Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 910 ASP Chi-restraints excluded: chain A residue 926 THR Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain D residue 9 LEU Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 90 MET Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 142 CYS Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 247 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 342 CYS Chi-restraints excluded: chain E residue 371 VAL Chi-restraints excluded: chain E residue 376 ILE Chi-restraints excluded: chain E residue 426 CYS Chi-restraints excluded: chain E residue 438 LEU Chi-restraints excluded: chain E residue 448 ILE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 526 LEU Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain E residue 562 ASN Chi-restraints excluded: chain E residue 570 VAL Chi-restraints excluded: chain E residue 572 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 116 optimal weight: 0.0570 chunk 7 optimal weight: 4.9990 chunk 131 optimal weight: 0.7980 chunk 81 optimal weight: 0.0470 chunk 32 optimal weight: 2.9990 chunk 109 optimal weight: 0.9990 chunk 35 optimal weight: 4.9990 chunk 86 optimal weight: 0.6980 chunk 12 optimal weight: 1.9990 chunk 88 optimal weight: 0.9980 chunk 120 optimal weight: 10.0000 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 403 ASN B 118 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4120 r_free = 0.4120 target = 0.158866 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3529 r_free = 0.3529 target = 0.107195 restraints weight = 25351.701| |-----------------------------------------------------------------------------| r_work (start): 0.3422 rms_B_bonded: 2.36 r_work: 0.3183 rms_B_bonded: 2.65 restraints_weight: 0.5000 r_work: 0.3046 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.3046 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8262 moved from start: 0.1726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 17630 Z= 0.099 Angle : 0.507 12.726 24290 Z= 0.252 Chirality : 0.038 0.224 2830 Planarity : 0.003 0.039 2811 Dihedral : 14.184 170.149 3497 Min Nonbonded Distance : 2.050 Molprobity Statistics. All-atom Clashscore : 6.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.94 % Favored : 96.06 % Rotamer: Outliers : 2.60 % Allowed : 14.76 % Favored : 82.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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 (0.19), residues: 1953 helix: 1.24 (0.18), residues: 875 sheet: -0.28 (0.36), residues: 195 loop : -0.88 (0.20), residues: 883 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 96 TYR 0.014 0.001 TYR E 31 PHE 0.014 0.001 PHE E 561 TRP 0.012 0.001 TRP A 916 HIS 0.004 0.001 HIS A 309 Details of bonding type rmsd covalent geometry : bond 0.00212 (17609) covalent geometry : angle 0.49858 (24274) hydrogen bonds : bond 0.03063 ( 840) hydrogen bonds : angle 4.05399 ( 2277) metal coordination : bond 0.00481 ( 20) metal coordination : angle 3.58534 ( 16) Misc. bond : bond 0.00012 ( 1) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 218 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 174 time to evaluate : 0.527 Fit side-chains REVERT: A 98 LYS cc_start: 0.8352 (tptt) cc_final: 0.8044 (tptt) REVERT: A 221 ASP cc_start: 0.8487 (p0) cc_final: 0.8089 (p0) REVERT: A 258 ASP cc_start: 0.8163 (t0) cc_final: 0.7839 (t0) REVERT: A 626 MET cc_start: 0.9020 (ttm) cc_final: 0.8816 (ttm) REVERT: A 665 GLU cc_start: 0.8258 (pm20) cc_final: 0.7713 (pm20) REVERT: B 90 MET cc_start: 0.8908 (ttp) cc_final: 0.8417 (ttp) REVERT: C 23 GLU cc_start: 0.8858 (tt0) cc_final: 0.8452 (tt0) REVERT: C 34 GLN cc_start: 0.8586 (tp40) cc_final: 0.7970 (tm-30) REVERT: E 376 ILE cc_start: 0.5260 (OUTLIER) cc_final: 0.4974 (pp) REVERT: E 378 MET cc_start: 0.6661 (ttm) cc_final: 0.6395 (ttm) REVERT: E 543 TYR cc_start: 0.5522 (m-80) cc_final: 0.5110 (m-80) outliers start: 44 outliers final: 31 residues processed: 210 average time/residue: 0.1290 time to fit residues: 41.0000 Evaluate side-chains 192 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 160 time to evaluate : 0.593 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 89 LEU Chi-restraints excluded: chain A residue 114 ILE Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 658 GLU Chi-restraints excluded: chain A residue 686 THR Chi-restraints excluded: chain A residue 736 ASP Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 910 ASP Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain D residue 9 LEU Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 163 ASP Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 247 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 371 VAL Chi-restraints excluded: chain E residue 376 ILE Chi-restraints excluded: chain E residue 411 LEU Chi-restraints excluded: chain E residue 426 CYS Chi-restraints excluded: chain E residue 438 LEU Chi-restraints excluded: chain E residue 448 ILE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 526 LEU Chi-restraints excluded: chain E residue 558 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 128 optimal weight: 5.9990 chunk 124 optimal weight: 3.9990 chunk 20 optimal weight: 0.6980 chunk 69 optimal weight: 3.9990 chunk 192 optimal weight: 30.0000 chunk 80 optimal weight: 1.9990 chunk 23 optimal weight: 0.7980 chunk 117 optimal weight: 8.9990 chunk 101 optimal weight: 6.9990 chunk 159 optimal weight: 4.9990 chunk 193 optimal weight: 6.9990 overall best weight: 2.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 403 ASN A 468 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4074 r_free = 0.4074 target = 0.154988 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.102258 restraints weight = 25275.307| |-----------------------------------------------------------------------------| r_work (start): 0.3359 rms_B_bonded: 2.10 r_work: 0.3114 rms_B_bonded: 2.64 restraints_weight: 0.5000 r_work: 0.2981 rms_B_bonded: 4.32 restraints_weight: 0.2500 r_work (final): 0.2981 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8309 moved from start: 0.1640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 17630 Z= 0.232 Angle : 0.582 12.829 24290 Z= 0.292 Chirality : 0.041 0.241 2830 Planarity : 0.004 0.041 2811 Dihedral : 14.128 175.042 3493 Min Nonbonded Distance : 1.962 Molprobity Statistics. All-atom Clashscore : 7.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.76 % Favored : 95.24 % Rotamer: Outliers : 2.72 % Allowed : 15.29 % Favored : 82.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 0.01 (0.19), residues: 1953 helix: 1.07 (0.18), residues: 872 sheet: -0.40 (0.36), residues: 199 loop : -0.94 (0.20), residues: 882 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 96 TYR 0.016 0.001 TYR D 138 PHE 0.018 0.002 PHE A 741 TRP 0.010 0.001 TRP A 916 HIS 0.009 0.001 HIS A 309 Details of bonding type rmsd covalent geometry : bond 0.00544 (17609) covalent geometry : angle 0.57351 (24274) hydrogen bonds : bond 0.03901 ( 840) hydrogen bonds : angle 4.22108 ( 2277) metal coordination : bond 0.01004 ( 20) metal coordination : angle 3.80635 ( 16) Misc. bond : bond 0.00032 ( 1) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 212 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 166 time to evaluate : 0.619 Fit side-chains revert: symmetry clash REVERT: A 58 GLU cc_start: 0.8527 (OUTLIER) cc_final: 0.8064 (tt0) REVERT: A 221 ASP cc_start: 0.8658 (p0) cc_final: 0.8229 (p0) REVERT: A 258 ASP cc_start: 0.8151 (t0) cc_final: 0.7818 (t0) REVERT: B 43 ASN cc_start: 0.7645 (m-40) cc_final: 0.7196 (t0) REVERT: B 61 LYS cc_start: 0.8343 (tppt) cc_final: 0.8125 (tppt) REVERT: B 104 ASN cc_start: 0.8294 (m-40) cc_final: 0.7862 (m110) REVERT: C 34 GLN cc_start: 0.8587 (tp40) cc_final: 0.7958 (tm-30) REVERT: D 38 LEU cc_start: 0.7275 (mt) cc_final: 0.6851 (tt) REVERT: E 543 TYR cc_start: 0.5797 (m-80) cc_final: 0.5385 (m-80) REVERT: E 582 TYR cc_start: 0.4263 (t80) cc_final: 0.3879 (t80) outliers start: 46 outliers final: 35 residues processed: 202 average time/residue: 0.1334 time to fit residues: 40.1100 Evaluate side-chains 191 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 155 time to evaluate : 0.640 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 GLU Chi-restraints excluded: chain A residue 116 ARG Chi-restraints excluded: chain A residue 257 VAL Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain A residue 658 GLU Chi-restraints excluded: chain A residue 686 THR Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 899 MET Chi-restraints excluded: chain A residue 926 THR Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain D residue 9 LEU Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 142 CYS Chi-restraints excluded: chain D residue 163 ASP Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 247 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 342 CYS Chi-restraints excluded: chain E residue 371 VAL Chi-restraints excluded: chain E residue 411 LEU Chi-restraints excluded: chain E residue 438 LEU Chi-restraints excluded: chain E residue 448 ILE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 526 LEU Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain E residue 572 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 71 optimal weight: 0.6980 chunk 115 optimal weight: 0.3980 chunk 122 optimal weight: 7.9990 chunk 113 optimal weight: 0.9990 chunk 143 optimal weight: 1.9990 chunk 128 optimal weight: 1.9990 chunk 156 optimal weight: 6.9990 chunk 187 optimal weight: 2.9990 chunk 100 optimal weight: 1.9990 chunk 42 optimal weight: 3.9990 chunk 117 optimal weight: 7.9990 overall best weight: 1.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 403 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4097 r_free = 0.4097 target = 0.156828 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3532 r_free = 0.3532 target = 0.106581 restraints weight = 25312.323| |-----------------------------------------------------------------------------| r_work (start): 0.3409 rms_B_bonded: 2.08 r_work: 0.3133 rms_B_bonded: 2.83 restraints_weight: 0.5000 r_work: 0.2996 rms_B_bonded: 4.62 restraints_weight: 0.2500 r_work (final): 0.2996 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8308 moved from start: 0.1759 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 17630 Z= 0.142 Angle : 0.534 12.768 24290 Z= 0.266 Chirality : 0.039 0.232 2830 Planarity : 0.003 0.043 2811 Dihedral : 14.063 176.226 3492 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 7.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % Rotamer: Outliers : 2.72 % Allowed : 15.82 % Favored : 81.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 0.10 (0.19), residues: 1953 helix: 1.13 (0.18), residues: 877 sheet: -0.36 (0.36), residues: 199 loop : -0.89 (0.21), residues: 877 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 96 TYR 0.013 0.001 TYR D 138 PHE 0.018 0.001 PHE E 373 TRP 0.012 0.001 TRP A 916 HIS 0.006 0.001 HIS A 75 Details of bonding type rmsd covalent geometry : bond 0.00329 (17609) covalent geometry : angle 0.52566 (24274) hydrogen bonds : bond 0.03398 ( 840) hydrogen bonds : angle 4.12318 ( 2277) metal coordination : bond 0.00639 ( 20) metal coordination : angle 3.64490 ( 16) Misc. bond : bond 0.00044 ( 1) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 160 time to evaluate : 0.622 Fit side-chains revert: symmetry clash REVERT: A 58 GLU cc_start: 0.8539 (OUTLIER) cc_final: 0.8069 (tt0) REVERT: A 98 LYS cc_start: 0.8520 (tptt) cc_final: 0.8157 (tppt) REVERT: A 221 ASP cc_start: 0.8607 (p0) cc_final: 0.8187 (p0) REVERT: A 258 ASP cc_start: 0.8196 (t0) cc_final: 0.7869 (t0) REVERT: B 61 LYS cc_start: 0.8315 (tppt) cc_final: 0.8071 (tppt) REVERT: C 34 GLN cc_start: 0.8621 (tp40) cc_final: 0.8020 (tm-30) REVERT: D 38 LEU cc_start: 0.7262 (mt) cc_final: 0.6799 (tp) REVERT: E 543 TYR cc_start: 0.5798 (m-80) cc_final: 0.5351 (m-80) REVERT: E 582 TYR cc_start: 0.4232 (t80) cc_final: 0.3816 (t80) outliers start: 46 outliers final: 40 residues processed: 197 average time/residue: 0.1355 time to fit residues: 40.1411 Evaluate side-chains 197 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 156 time to evaluate : 0.581 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 58 GLU Chi-restraints excluded: chain A residue 114 ILE Chi-restraints excluded: chain A residue 116 ARG Chi-restraints excluded: chain A residue 189 THR Chi-restraints excluded: chain A residue 257 VAL Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 609 VAL Chi-restraints excluded: chain A residue 658 GLU Chi-restraints excluded: chain A residue 686 THR Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 910 ASP Chi-restraints excluded: chain A residue 926 THR Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain D residue 9 LEU Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 90 MET Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 163 ASP Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 247 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 371 VAL Chi-restraints excluded: chain E residue 411 LEU Chi-restraints excluded: chain E residue 438 LEU Chi-restraints excluded: chain E residue 448 ILE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 526 LEU Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain E residue 570 VAL Chi-restraints excluded: chain E residue 572 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 191 optimal weight: 6.9990 chunk 173 optimal weight: 3.9990 chunk 106 optimal weight: 1.9990 chunk 147 optimal weight: 9.9990 chunk 97 optimal weight: 8.9990 chunk 131 optimal weight: 2.9990 chunk 169 optimal weight: 9.9990 chunk 188 optimal weight: 5.9990 chunk 135 optimal weight: 2.9990 chunk 133 optimal weight: 6.9990 chunk 23 optimal weight: 0.0980 overall best weight: 2.4188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 403 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4071 r_free = 0.4071 target = 0.154633 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.104036 restraints weight = 25381.866| |-----------------------------------------------------------------------------| r_work (start): 0.3383 rms_B_bonded: 2.09 r_work: 0.3100 rms_B_bonded: 2.82 restraints_weight: 0.5000 r_work: 0.2963 rms_B_bonded: 4.62 restraints_weight: 0.2500 r_work (final): 0.2963 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8361 moved from start: 0.1777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 17630 Z= 0.241 Angle : 0.593 12.828 24290 Z= 0.298 Chirality : 0.042 0.244 2830 Planarity : 0.003 0.040 2811 Dihedral : 14.029 179.389 3492 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 7.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.86 % Favored : 95.14 % Rotamer: Outliers : 3.19 % Allowed : 15.70 % Favored : 81.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -0.07 (0.19), residues: 1953 helix: 0.98 (0.18), residues: 873 sheet: -0.49 (0.36), residues: 207 loop : -0.95 (0.21), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 51 TYR 0.017 0.001 TYR A 788 PHE 0.018 0.002 PHE A 741 TRP 0.011 0.001 TRP A 916 HIS 0.009 0.001 HIS C 36 Details of bonding type rmsd covalent geometry : bond 0.00570 (17609) covalent geometry : angle 0.58527 (24274) hydrogen bonds : bond 0.03978 ( 840) hydrogen bonds : angle 4.27744 ( 2277) metal coordination : bond 0.01048 ( 20) metal coordination : angle 3.81187 ( 16) Misc. bond : bond 0.00047 ( 1) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 157 time to evaluate : 0.604 Fit side-chains revert: symmetry clash REVERT: A 58 GLU cc_start: 0.8570 (OUTLIER) cc_final: 0.8089 (tt0) REVERT: A 98 LYS cc_start: 0.8532 (tptt) cc_final: 0.8169 (tppt) REVERT: A 221 ASP cc_start: 0.8760 (p0) cc_final: 0.8355 (p0) REVERT: A 258 ASP cc_start: 0.8193 (t0) cc_final: 0.7869 (t0) REVERT: B 61 LYS cc_start: 0.8342 (tppt) cc_final: 0.8083 (tppt) REVERT: C 34 GLN cc_start: 0.8632 (tp40) cc_final: 0.7978 (tm-30) REVERT: E 543 TYR cc_start: 0.5731 (m-80) cc_final: 0.5288 (m-80) REVERT: E 582 TYR cc_start: 0.4488 (t80) cc_final: 0.4090 (t80) outliers start: 54 outliers final: 46 residues processed: 201 average time/residue: 0.1370 time to fit residues: 41.2318 Evaluate side-chains 204 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 157 time to evaluate : 0.828 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 58 GLU Chi-restraints excluded: chain A residue 113 HIS Chi-restraints excluded: chain A residue 114 ILE Chi-restraints excluded: chain A residue 116 ARG Chi-restraints excluded: chain A residue 189 THR Chi-restraints excluded: chain A residue 257 VAL Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 615 MET Chi-restraints excluded: chain A residue 658 GLU Chi-restraints excluded: chain A residue 668 MET Chi-restraints excluded: chain A residue 686 THR Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain A residue 899 MET Chi-restraints excluded: chain A residue 926 THR Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain D residue 9 LEU Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 129 MET Chi-restraints excluded: chain D residue 131 VAL Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain D residue 163 ASP Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 247 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 342 CYS Chi-restraints excluded: chain E residue 371 VAL Chi-restraints excluded: chain E residue 411 LEU Chi-restraints excluded: chain E residue 438 LEU Chi-restraints excluded: chain E residue 448 ILE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 526 LEU Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain E residue 570 VAL Chi-restraints excluded: chain E residue 572 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 13 optimal weight: 0.9980 chunk 103 optimal weight: 0.3980 chunk 196 optimal weight: 10.0000 chunk 183 optimal weight: 20.0000 chunk 6 optimal weight: 3.9990 chunk 75 optimal weight: 0.8980 chunk 98 optimal weight: 2.9990 chunk 83 optimal weight: 0.5980 chunk 78 optimal weight: 0.7980 chunk 3 optimal weight: 0.8980 chunk 107 optimal weight: 1.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 403 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4109 r_free = 0.4109 target = 0.157826 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.107049 restraints weight = 25234.648| |-----------------------------------------------------------------------------| r_work (start): 0.3422 rms_B_bonded: 2.19 r_work: 0.3166 rms_B_bonded: 2.70 restraints_weight: 0.5000 r_work: 0.3030 rms_B_bonded: 4.41 restraints_weight: 0.2500 r_work (final): 0.3030 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8291 moved from start: 0.1951 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 17630 Z= 0.111 Angle : 0.522 12.761 24290 Z= 0.261 Chirality : 0.038 0.228 2830 Planarity : 0.003 0.044 2811 Dihedral : 13.971 175.944 3492 Min Nonbonded Distance : 2.050 Molprobity Statistics. All-atom Clashscore : 7.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.64 % Favored : 96.36 % Rotamer: Outliers : 2.13 % Allowed : 17.00 % Favored : 80.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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 (0.19), residues: 1953 helix: 1.18 (0.18), residues: 877 sheet: -0.23 (0.37), residues: 194 loop : -0.84 (0.21), residues: 882 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 51 TYR 0.011 0.001 TYR D 138 PHE 0.014 0.001 PHE A 652 TRP 0.012 0.001 TRP A 916 HIS 0.005 0.001 HIS A 75 Details of bonding type rmsd covalent geometry : bond 0.00243 (17609) covalent geometry : angle 0.51418 (24274) hydrogen bonds : bond 0.03214 ( 840) hydrogen bonds : angle 4.09174 ( 2277) metal coordination : bond 0.00477 ( 20) metal coordination : angle 3.59357 ( 16) Misc. bond : bond 0.00031 ( 1) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3906 Ramachandran restraints generated. 1953 Oldfield, 0 Emsley, 1953 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 159 time to evaluate : 0.497 Fit side-chains REVERT: A 98 LYS cc_start: 0.8474 (tptt) cc_final: 0.8122 (tppt) REVERT: A 221 ASP cc_start: 0.8589 (p0) cc_final: 0.8183 (p0) REVERT: A 258 ASP cc_start: 0.8118 (t0) cc_final: 0.7823 (t0) REVERT: A 668 MET cc_start: 0.8594 (OUTLIER) cc_final: 0.8354 (mmm) REVERT: B 61 LYS cc_start: 0.8184 (tppt) cc_final: 0.7939 (tppt) REVERT: C 34 GLN cc_start: 0.8611 (tp40) cc_final: 0.8030 (tm-30) REVERT: D 38 LEU cc_start: 0.7234 (mt) cc_final: 0.6781 (tp) REVERT: E 543 TYR cc_start: 0.5720 (m-80) cc_final: 0.5264 (m-80) REVERT: E 582 TYR cc_start: 0.4820 (t80) cc_final: 0.4443 (t80) outliers start: 36 outliers final: 31 residues processed: 188 average time/residue: 0.1335 time to fit residues: 37.2503 Evaluate side-chains 189 residues out of total 1717 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 157 time to evaluate : 0.551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 114 ILE Chi-restraints excluded: chain A residue 257 VAL Chi-restraints excluded: chain A residue 341 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 402 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 668 MET Chi-restraints excluded: chain A residue 686 THR Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 848 VAL Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 163 ASP Chi-restraints excluded: chain D residue 167 VAL Chi-restraints excluded: chain D residue 169 LEU Chi-restraints excluded: chain E residue 193 VAL Chi-restraints excluded: chain E residue 247 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 371 VAL Chi-restraints excluded: chain E residue 411 LEU Chi-restraints excluded: chain E residue 438 LEU Chi-restraints excluded: chain E residue 448 ILE Chi-restraints excluded: chain E residue 456 VAL Chi-restraints excluded: chain E residue 526 LEU Chi-restraints excluded: chain E residue 558 VAL Chi-restraints excluded: chain E residue 562 ASN Chi-restraints excluded: chain E residue 572 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 20 optimal weight: 0.0980 chunk 126 optimal weight: 4.9990 chunk 124 optimal weight: 3.9990 chunk 29 optimal weight: 1.9990 chunk 144 optimal weight: 8.9990 chunk 157 optimal weight: 0.0970 chunk 23 optimal weight: 0.8980 chunk 98 optimal weight: 2.9990 chunk 108 optimal weight: 0.0270 chunk 107 optimal weight: 0.9990 chunk 10 optimal weight: 0.0870 overall best weight: 0.2414 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 117 GLN A 403 ASN A 497 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4143 r_free = 0.4143 target = 0.160725 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3585 r_free = 0.3585 target = 0.110326 restraints weight = 25591.671| |-----------------------------------------------------------------------------| r_work (start): 0.3463 rms_B_bonded: 2.19 r_work: 0.3212 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.3076 rms_B_bonded: 4.54 restraints_weight: 0.2500 r_work (final): 0.3076 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8206 moved from start: 0.2324 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 17630 Z= 0.088 Angle : 0.500 12.745 24290 Z= 0.249 Chirality : 0.037 0.220 2830 Planarity : 0.003 0.041 2811 Dihedral : 13.760 170.581 3490 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 1.89 % Allowed : 17.30 % Favored : 80.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: 0.46 (0.19), residues: 1953 helix: 1.44 (0.18), residues: 873 sheet: -0.14 (0.37), residues: 190 loop : -0.71 (0.21), residues: 890 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 51 TYR 0.010 0.001 TYR E 277 PHE 0.012 0.001 PHE E 373 TRP 0.012 0.001 TRP A 598 HIS 0.004 0.001 HIS A 309 Details of bonding type rmsd covalent geometry : bond 0.00180 (17609) covalent geometry : angle 0.49362 (24274) hydrogen bonds : bond 0.02825 ( 840) hydrogen bonds : angle 3.95000 ( 2277) metal coordination : bond 0.00364 ( 20) metal coordination : angle 3.23997 ( 16) Misc. bond : bond 0.00023 ( 1) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5125.50 seconds wall clock time: 88 minutes 13.83 seconds (5293.83 seconds total)