Starting phenix.real_space_refine on Fri Mar 15 10:29:35 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yyt_11007/03_2024/6yyt_11007_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yyt_11007/03_2024/6yyt_11007.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yyt_11007/03_2024/6yyt_11007.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yyt_11007/03_2024/6yyt_11007.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yyt_11007/03_2024/6yyt_11007_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6yyt_11007/03_2024/6yyt_11007_neut.pdb" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.016 sd= 0.974 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: 6 Type Number sf(0) Gaussians Zn 2 6.06 5 P 54 5.49 5 S 77 5.16 5 C 7014 2.51 5 N 1926 2.21 5 O 2302 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 83": "OE1" <-> "OE2" Residue "A GLU 84": "OE1" <-> "OE2" Residue "A GLU 144": "OE1" <-> "OE2" Residue "A GLU 254": "OE1" <-> "OE2" Residue "A GLU 277": "OE1" <-> "OE2" Residue "A GLU 370": "OE1" <-> "OE2" Residue "A GLU 431": "OE1" <-> "OE2" Residue "A GLU 436": "OE1" <-> "OE2" Residue "A GLU 610": "OE1" <-> "OE2" Residue "A GLU 729": "OE1" <-> "OE2" Residue "A GLU 744": "OE1" <-> "OE2" Residue "A GLU 802": "OE1" <-> "OE2" Residue "A GLU 811": "OE1" <-> "OE2" Residue "A ARG 836": "NH1" <-> "NH2" Residue "A GLU 917": "OE1" <-> "OE2" Residue "A GLU 922": "OE1" <-> "OE2" Residue "B ARG 111": "NH1" <-> "NH2" Residue "B GLU 171": "OE1" <-> "OE2" Residue "C GLU 23": "OE1" <-> "OE2" Residue "C GLU 50": "OE1" <-> "OE2" Residue "D GLU 32": "OE1" <-> "OE2" Residue "D GLU 48": "OE1" <-> "OE2" Residue "D GLU 60": "OE1" <-> "OE2" Residue "D ARG 80": "NH1" <-> "NH2" Residue "D ARG 96": "NH1" <-> "NH2" Residue "D GLU 155": "OE1" <-> "OE2" Residue "D GLU 171": "OE1" <-> "OE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 11375 Number of models: 1 Model: "" Number of chains: 9 Chain: "A" Number of atoms: 6880 Number of conformers: 1 Conformer: "" Number of residues, atoms: 853, 6880 Classifications: {'peptide': 853} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 824} Chain breaks: 2 Chain: "B" Number of atoms: 1393 Number of conformers: 1 Conformer: "" Number of residues, atoms: 186, 1393 Classifications: {'peptide': 186} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 179} Unresolved non-hydrogen bonds: 55 Unresolved non-hydrogen angles: 72 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 1, 'PHE:plan': 2, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 44 Chain: "C" Number of atoms: 559 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 559 Classifications: {'peptide': 73} Link IDs: {'TRANS': 72} Chain: "D" Number of atoms: 1391 Number of conformers: 1 Conformer: "" Number of residues, atoms: 186, 1391 Classifications: {'peptide': 186} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 179} Unresolved non-hydrogen bonds: 57 Unresolved non-hydrogen angles: 74 Unresolved non-hydrogen dihedrals: 50 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 1, 'PHE:plan': 2, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 48 Chain: "P" Number of atoms: 298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 298 Classifications: {'RNA': 14} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 6, 'rna3p_pyr': 7} Link IDs: {'rna3p': 13} Chain: "Q" Number of atoms: 298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 298 Classifications: {'RNA': 14} Modifications used: {'rna3p_pur': 7, 'rna3p_pyr': 7} Link IDs: {'rna3p': 13} Chain: "T" Number of atoms: 256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 256 Classifications: {'RNA': 12} Modifications used: {'rna3p_pur': 6, 'rna3p_pyr': 6} Link IDs: {'rna3p': 11} Chain: "U" Number of atoms: 298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 298 Classifications: {'RNA': 14} Modifications used: {'rna3p_pur': 7, 'rna3p_pyr': 7} Link IDs: {'rna3p': 13} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 1864 SG CYS A 301 92.661 65.587 45.161 1.00 25.99 S ATOM 1905 SG CYS A 306 92.937 64.791 41.187 1.00 25.44 S ATOM 1937 SG CYS A 310 95.767 64.736 44.077 1.00 24.45 S ATOM 3345 SG CYS A 487 75.166 60.156 53.972 1.00 21.81 S ATOM 4598 SG CYS A 645 73.794 60.060 50.132 1.00 27.45 S ATOM 4604 SG CYS A 646 77.157 61.975 51.989 1.00 24.88 S Time building chain proxies: 6.41, per 1000 atoms: 0.56 Number of scatterers: 11375 At special positions: 0 Unit cell: (140.112, 92.574, 127.602, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 2 29.99 S 77 16.00 P 54 15.00 O 2302 8.00 N 1926 7.00 C 7014 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 4.85 Conformation dependent library (CDL) restraints added in 2.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A2000 " pdb="ZN ZN A2000 " - pdb=" ND1 HIS A 295 " pdb="ZN ZN A2000 " - pdb=" SG CYS A 310 " pdb="ZN ZN A2000 " - pdb=" SG CYS A 301 " pdb="ZN ZN A2000 " - pdb=" SG CYS A 306 " pdb=" ZN A2001 " pdb="ZN ZN A2001 " - pdb=" SG CYS A 646 " pdb="ZN ZN A2001 " - pdb=" SG CYS A 645 " pdb="ZN ZN A2001 " - pdb=" SG CYS A 487 " pdb="ZN ZN A2001 " - pdb=" ND1 HIS A 642 " Number of angles added : 6 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2500 Finding SS restraints... Secondary structure from input PDB file: 56 helices and 7 sheets defined 57.6% alpha, 10.2% beta 22 base pairs and 36 stacking pairs defined. Time for finding SS restraints: 3.72 Creating SS restraints... Processing helix chain 'A' and resid 78 through 90 Processing helix chain 'A' and resid 123 through 133 Processing helix chain 'A' and resid 139 through 149 Processing helix chain 'A' and resid 153 through 159 Processing helix chain 'A' and resid 170 through 198 removed outlier: 4.013A pdb=" N LEU A 178 " --> pdb=" O VAL A 174 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY A 179 " --> pdb=" O TYR A 175 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N GLU A 180 " --> pdb=" O ALA A 176 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N ARG A 181 " --> pdb=" O ASN A 177 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ALA A 185 " --> pdb=" O ARG A 181 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU A 187 " --> pdb=" O ARG A 183 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LYS A 188 " --> pdb=" O GLN A 184 " (cutoff:3.500A) Processing helix chain 'A' and resid 206 through 210 Processing helix chain 'A' and resid 234 through 249 removed outlier: 3.553A pdb=" N TYR A 238 " --> pdb=" O VAL A 234 " (cutoff:3.500A) Proline residue: A 243 - end of helix removed outlier: 3.710A pdb=" N THR A 246 " --> pdb=" O MET A 242 " (cutoff:3.500A) Processing helix chain 'A' and resid 250 through 256 removed outlier: 4.251A pdb=" N ALA A 253 " --> pdb=" O ALA A 250 " (cutoff:3.500A) Processing helix chain 'A' and resid 275 through 287 Processing helix chain 'A' and resid 297 through 301 removed outlier: 3.712A pdb=" N CYS A 301 " --> pdb=" O CYS A 298 " (cutoff:3.500A) Processing helix chain 'A' and resid 303 through 318 removed outlier: 3.606A pdb=" N PHE A 313 " --> pdb=" O HIS A 309 " (cutoff:3.500A) removed outlier: 3.846A 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 377 through 385 removed outlier: 4.685A pdb=" N HIS A 381 " --> pdb=" O ASP A 377 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 426 removed outlier: 3.514A pdb=" N LYS A 426 " --> pdb=" O PHE A 422 " (cutoff:3.500A) Processing helix chain 'A' and resid 445 through 447 No H-bonds generated for 'chain 'A' and resid 445 through 447' Processing helix chain 'A' and resid 448 through 454 Processing helix chain 'A' and resid 455 through 459 Processing helix chain 'A' and resid 465 through 478 removed outlier: 3.768A pdb=" N GLU A 474 " --> pdb=" O LEU A 470 " (cutoff:3.500A) Processing helix chain 'A' and resid 479 through 481 No H-bonds generated for 'chain 'A' and resid 479 through 481' Processing helix chain 'A' and resid 489 through 493 Processing helix chain 'A' and resid 505 through 509 removed outlier: 3.542A pdb=" N LYS A 508 " --> pdb=" O PRO A 505 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N TRP A 509 " --> pdb=" O PHE A 506 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 505 through 509' Processing helix chain 'A' and resid 511 through 519 removed outlier: 3.927A pdb=" N TYR A 515 " --> pdb=" O LYS A 511 " (cutoff:3.500A) Processing helix chain 'A' and resid 520 through 532 Processing helix chain 'A' and resid 561 through 581 removed outlier: 3.879A pdb=" N THR A 567 " --> pdb=" O CYS A 563 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLN A 570 " --> pdb=" O MET A 566 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N LYS A 574 " --> pdb=" O GLN A 570 " (cutoff:3.500A) removed outlier: 5.869A 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 640 removed outlier: 3.740A pdb=" N ARG A 631 " --> pdb=" O PRO A 627 " (cutoff:3.500A) Processing helix chain 'A' and resid 647 through 662 Processing helix chain 'A' and resid 687 through 709 Processing helix chain 'A' and resid 717 through 733 removed outlier: 3.555A pdb=" N ARG A 721 " --> pdb=" O ASP A 717 " (cutoff:3.500A) Processing helix chain 'A' and resid 738 through 752 Processing helix chain 'A' and resid 768 through 773 Processing helix chain 'A' and resid 778 through 789 Processing helix chain 'A' and resid 833 through 843 Processing helix chain 'A' and resid 847 through 852 removed outlier: 4.152A pdb=" N ASP A 851 " --> pdb=" O ILE A 847 " (cutoff:3.500A) Processing helix chain 'A' and resid 854 through 867 removed outlier: 4.058A pdb=" N ARG A 858 " --> pdb=" O LEU A 854 " (cutoff:3.500A) Processing helix chain 'A' and resid 868 through 872 removed outlier: 3.555A pdb=" N LYS A 871 " --> pdb=" O PRO A 868 " (cutoff:3.500A) Processing helix chain 'A' and resid 874 through 903 removed outlier: 3.914A pdb=" N VAL A 880 " --> pdb=" O GLU A 876 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N PHE A 881 " --> pdb=" O TYR A 877 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N HIS A 882 " --> pdb=" O ALA A 878 " (cutoff:3.500A) Processing helix chain 'A' and resid 909 through 916 removed outlier: 3.767A pdb=" N ARG A 914 " --> pdb=" O ASN A 911 " (cutoff:3.500A) Processing helix chain 'A' and resid 917 through 923 removed outlier: 4.322A 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: 3.817A pdb=" N ALA B 13 " --> pdb=" O LEU B 9 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALA B 14 " --> pdb=" O PRO B 10 " (cutoff:3.500A) Processing helix chain 'B' and resid 31 through 98 removed outlier: 3.560A pdb=" N LEU B 98 " --> pdb=" O MET B 94 " (cutoff:3.500A) Processing helix chain 'B' and resid 99 through 110 removed outlier: 3.700A pdb=" N LEU B 103 " --> pdb=" O ASP B 99 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASN B 105 " --> pdb=" O ASP B 101 " (cutoff:3.500A) Processing helix chain 'B' and resid 118 through 125 removed outlier: 3.905A pdb=" N LEU B 122 " --> pdb=" O ASN B 118 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA B 125 " --> pdb=" O PRO B 121 " (cutoff:3.500A) Processing helix chain 'B' and resid 134 through 141 Processing helix chain 'C' and resid 2 through 20 Processing helix chain 'C' and resid 21 through 24 removed outlier: 3.621A pdb=" N SER C 24 " --> pdb=" O ARG C 21 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 21 through 24' Processing helix chain 'C' and resid 25 through 41 Processing helix chain 'C' and resid 44 through 62 removed outlier: 4.230A pdb=" N MET C 62 " --> pdb=" O VAL C 58 " (cutoff:3.500A) Processing helix chain 'C' and resid 67 through 73 removed outlier: 3.713A pdb=" N GLU C 73 " --> pdb=" O ASN C 69 " (cutoff:3.500A) Processing helix chain 'D' and resid 9 through 29 removed outlier: 4.299A pdb=" N ALA D 13 " --> pdb=" O LEU D 9 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ALA D 14 " --> pdb=" O PRO D 10 " (cutoff:3.500A) Processing helix chain 'D' and resid 31 through 82 Processing helix chain 'D' and resid 83 through 99 removed outlier: 3.601A 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 sheet with id=AA1, first strand: chain 'A' and resid 32 through 38 Processing sheet with id=AA2, first strand: chain 'A' and resid 223 through 224 removed outlier: 7.051A pdb=" N VAL A 233 " --> pdb=" O ILE A 201 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N GLY A 203 " --> pdb=" O VAL A 233 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 352 through 355 removed outlier: 6.040A pdb=" N LEU A 329 " --> pdb=" O THR A 344 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N TYR A 346 " --> pdb=" O GLY A 327 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N GLY A 327 " --> pdb=" O TYR A 346 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 556 through 559 removed outlier: 4.111A pdb=" N MET A 542 " --> pdb=" O MET A 668 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N LEU A 673 " --> pdb=" O VAL A 398 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N VAL A 398 " --> pdb=" O LEU A 388 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU A 388 " --> pdb=" O VAL A 398 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N LEU A 387 " --> pdb=" O MET B 129 " (cutoff:3.500A) removed outlier: 8.164A pdb=" N VAL B 131 " --> pdb=" O LEU A 387 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LEU A 389 " --> pdb=" O VAL B 131 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N LEU B 189 " --> pdb=" O ILE B 156 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N ILE B 156 " --> pdb=" O LEU B 189 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N ALA B 191 " --> pdb=" O TRP B 154 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N TRP B 154 " --> pdb=" O ALA B 191 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 753 through 758 Processing sheet with id=AA6, first strand: chain 'A' and resid 816 through 821 Processing sheet with id=AA7, first strand: chain 'D' and resid 127 through 132 removed outlier: 6.735A pdb=" N ILE D 185 " --> pdb=" O VAL D 159 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N VAL D 159 " --> pdb=" O ILE D 185 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N THR D 187 " --> pdb=" O GLN D 157 " (cutoff:3.500A) 571 hydrogen bonds defined for protein. 1614 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 56 hydrogen bonds 112 hydrogen bond angles 0 basepair planarities 22 basepair parallelities 36 stacking parallelities Total time for adding SS restraints: 4.46 Time building geometry restraints manager: 5.10 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: 3189 1.33 - 1.45: 2214 1.45 - 1.57: 6087 1.57 - 1.69: 102 1.69 - 1.81: 122 Bond restraints: 11714 Sorted by residual: bond pdb=" O3' G T 13 " pdb=" P C T 14 " ideal model delta sigma weight residual 1.607 1.568 0.039 1.50e-02 4.44e+03 6.93e+00 bond pdb=" O3' A P 17 " pdb=" P G P 18 " ideal model delta sigma weight residual 1.607 1.569 0.038 1.50e-02 4.44e+03 6.35e+00 bond pdb=" O3' C T 14 " pdb=" P G T 15 " ideal model delta sigma weight residual 1.607 1.574 0.033 1.50e-02 4.44e+03 4.94e+00 bond pdb=" O3' U P 16 " pdb=" P A P 17 " ideal model delta sigma weight residual 1.607 1.576 0.031 1.50e-02 4.44e+03 4.39e+00 bond pdb=" O3' G P 15 " pdb=" P U P 16 " ideal model delta sigma weight residual 1.607 1.580 0.027 1.50e-02 4.44e+03 3.29e+00 ... (remaining 11709 not shown) Histogram of bond angle deviations from ideal: 100.23 - 106.99: 563 106.99 - 113.74: 6558 113.74 - 120.50: 4809 120.50 - 127.25: 4009 127.25 - 134.01: 199 Bond angle restraints: 16138 Sorted by residual: angle pdb=" C3' G T 8 " pdb=" C2' G T 8 " pdb=" O2' G T 8 " ideal model delta sigma weight residual 110.70 105.54 5.16 1.50e+00 4.44e-01 1.18e+01 angle pdb=" O3' G P 8 " pdb=" C3' G P 8 " pdb=" C2' G P 8 " ideal model delta sigma weight residual 113.70 109.02 4.68 1.50e+00 4.44e-01 9.72e+00 angle pdb=" C3' A T 11 " pdb=" C2' A T 11 " pdb=" O2' A T 11 " ideal model delta sigma weight residual 110.70 115.34 -4.64 1.50e+00 4.44e-01 9.59e+00 angle pdb=" O3' G T 8 " pdb=" C3' G T 8 " pdb=" C2' G T 8 " ideal model delta sigma weight residual 113.70 109.22 4.48 1.50e+00 4.44e-01 8.90e+00 angle pdb=" O3' G P 18 " pdb=" C3' G P 18 " pdb=" C2' G P 18 " ideal model delta sigma weight residual 109.50 113.86 -4.36 1.50e+00 4.44e-01 8.46e+00 ... (remaining 16133 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.91: 6178 17.91 - 35.82: 660 35.82 - 53.73: 191 53.73 - 71.63: 67 71.63 - 89.54: 21 Dihedral angle restraints: 7117 sinusoidal: 3260 harmonic: 3857 Sorted by residual: dihedral pdb=" C5' G P 18 " pdb=" C4' G P 18 " pdb=" C3' G P 18 " pdb=" O3' G P 18 " ideal model delta sinusoidal sigma weight residual 147.00 125.28 21.72 1 8.00e+00 1.56e-02 1.07e+01 dihedral pdb=" CB GLU B 48 " pdb=" CG GLU B 48 " pdb=" CD GLU B 48 " pdb=" OE1 GLU B 48 " ideal model delta sinusoidal sigma weight residual 0.00 89.54 -89.54 1 3.00e+01 1.11e-03 1.06e+01 dihedral pdb=" CG ARG A 640 " pdb=" CD ARG A 640 " pdb=" NE ARG A 640 " pdb=" CZ ARG A 640 " ideal model delta sinusoidal sigma weight residual 90.00 131.86 -41.86 2 1.50e+01 4.44e-03 9.50e+00 ... (remaining 7114 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.048: 1588 0.048 - 0.096: 200 0.096 - 0.145: 74 0.145 - 0.193: 11 0.193 - 0.241: 4 Chirality restraints: 1877 Sorted by residual: chirality pdb=" C3' G P 8 " pdb=" C4' G P 8 " pdb=" O3' G P 8 " pdb=" C2' G P 8 " both_signs ideal model delta sigma weight residual False -2.48 -2.72 0.24 2.00e-01 2.50e+01 1.45e+00 chirality pdb=" C3' G P 18 " pdb=" C4' G P 18 " pdb=" O3' G P 18 " pdb=" C2' G P 18 " both_signs ideal model delta sigma weight residual False -2.74 -2.51 -0.23 2.00e-01 2.50e+01 1.34e+00 chirality pdb=" C2' A T 11 " pdb=" C3' A T 11 " pdb=" O2' A T 11 " pdb=" C1' A T 11 " both_signs ideal model delta sigma weight residual False -2.75 -2.55 -0.20 2.00e-01 2.50e+01 1.03e+00 ... (remaining 1874 not shown) Planarity restraints: 1862 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' G T 13 " -0.019 2.00e-02 2.50e+03 1.04e-02 3.24e+00 pdb=" N9 G T 13 " 0.029 2.00e-02 2.50e+03 pdb=" C8 G T 13 " -0.001 2.00e-02 2.50e+03 pdb=" N7 G T 13 " -0.007 2.00e-02 2.50e+03 pdb=" C5 G T 13 " -0.003 2.00e-02 2.50e+03 pdb=" C6 G T 13 " -0.001 2.00e-02 2.50e+03 pdb=" O6 G T 13 " -0.001 2.00e-02 2.50e+03 pdb=" N1 G T 13 " 0.001 2.00e-02 2.50e+03 pdb=" C2 G T 13 " 0.002 2.00e-02 2.50e+03 pdb=" N2 G T 13 " -0.005 2.00e-02 2.50e+03 pdb=" N3 G T 13 " 0.005 2.00e-02 2.50e+03 pdb=" C4 G T 13 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G P 18 " 0.022 2.00e-02 2.50e+03 9.04e-03 2.45e+00 pdb=" N9 G P 18 " -0.017 2.00e-02 2.50e+03 pdb=" C8 G P 18 " -0.003 2.00e-02 2.50e+03 pdb=" N7 G P 18 " 0.001 2.00e-02 2.50e+03 pdb=" C5 G P 18 " -0.004 2.00e-02 2.50e+03 pdb=" C6 G P 18 " 0.009 2.00e-02 2.50e+03 pdb=" O6 G P 18 " 0.004 2.00e-02 2.50e+03 pdb=" N1 G P 18 " 0.002 2.00e-02 2.50e+03 pdb=" C2 G P 18 " -0.003 2.00e-02 2.50e+03 pdb=" N2 G P 18 " -0.000 2.00e-02 2.50e+03 pdb=" N3 G P 18 " -0.002 2.00e-02 2.50e+03 pdb=" C4 G P 18 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C P 12 " 0.019 2.00e-02 2.50e+03 9.49e-03 2.03e+00 pdb=" N1 C P 12 " -0.018 2.00e-02 2.50e+03 pdb=" C2 C P 12 " 0.002 2.00e-02 2.50e+03 pdb=" O2 C P 12 " -0.007 2.00e-02 2.50e+03 pdb=" N3 C P 12 " 0.004 2.00e-02 2.50e+03 pdb=" C4 C P 12 " 0.004 2.00e-02 2.50e+03 pdb=" N4 C P 12 " 0.003 2.00e-02 2.50e+03 pdb=" C5 C P 12 " 0.001 2.00e-02 2.50e+03 pdb=" C6 C P 12 " -0.007 2.00e-02 2.50e+03 ... (remaining 1859 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 2698 2.79 - 3.31: 10547 3.31 - 3.84: 19707 3.84 - 4.37: 23335 4.37 - 4.90: 38279 Nonbonded interactions: 94566 Sorted by model distance: nonbonded pdb=" OE2 GLU A 254 " pdb=" OH TYR A 286 " model vdw 2.258 2.440 nonbonded pdb=" O GLY A 852 " pdb=" OG1 THR A 853 " model vdw 2.275 2.440 nonbonded pdb=" O GLU A 144 " pdb=" OG1 THR A 148 " model vdw 2.347 2.440 nonbonded pdb=" O ASN A 705 " pdb=" OG SER A 709 " model vdw 2.365 2.440 nonbonded pdb=" O ALA A 448 " pdb=" OG SER A 451 " model vdw 2.372 2.440 ... (remaining 94561 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'B' and (resid 6 through 18 or (resid 19 through 28 and (name N or name C \ A or name C or name O or name CB )) or resid 29 through 191)) selection = (chain 'D' and (resid 6 through 25 or (resid 26 through 28 and (name N or name C \ A or name C or name O or name CB )) or resid 29 through 191)) } ncs_group { reference = (chain 'P' and resid 7 through 18) selection = (chain 'Q' and resid 7 through 18) selection = chain 'T' selection = (chain 'U' and resid 7 through 18) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.920 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: 3.680 Check model and map are aligned: 0.150 Set scattering table: 0.100 Process input model: 38.270 Find NCS groups from input model: 0.410 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:12.370 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 55.960 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7829 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 : 0.003 0.039 11714 Z= 0.166 Angle : 0.471 5.551 16138 Z= 0.271 Chirality : 0.040 0.241 1877 Planarity : 0.002 0.033 1862 Dihedral : 16.992 89.542 4617 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 2.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Rotamer: Outliers : 0.36 % Allowed : 6.14 % Favored : 93.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.98 (0.21), residues: 1286 helix: -0.06 (0.19), residues: 652 sheet: -0.62 (0.47), residues: 108 loop : -1.31 (0.23), residues: 526 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 916 HIS 0.002 0.000 HIS A 82 PHE 0.010 0.001 PHE A 741 TYR 0.013 0.001 TYR A 788 ARG 0.008 0.001 ARG A 836 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 174 time to evaluate : 1.067 Fit side-chains REVERT: B 79 LYS cc_start: 0.6908 (mmtp) cc_final: 0.6415 (ptpt) REVERT: B 85 SER cc_start: 0.8006 (p) cc_final: 0.7791 (t) outliers start: 4 outliers final: 1 residues processed: 178 average time/residue: 1.0121 time to fit residues: 197.8327 Evaluate side-chains 151 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 150 time to evaluate : 1.187 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 491 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 132 random chunks: chunk 111 optimal weight: 8.9990 chunk 100 optimal weight: 6.9990 chunk 55 optimal weight: 10.0000 chunk 34 optimal weight: 4.9990 chunk 67 optimal weight: 0.7980 chunk 53 optimal weight: 4.9990 chunk 103 optimal weight: 6.9990 chunk 40 optimal weight: 3.9990 chunk 62 optimal weight: 0.8980 chunk 77 optimal weight: 0.5980 chunk 119 optimal weight: 6.9990 overall best weight: 2.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 168 ASN A 177 ASN ** A 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 347 HIS A 439 HIS A 524 GLN A 570 GLN B 88 GLN B 140 ASN D 105 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8012 moved from start: 0.1631 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 11714 Z= 0.262 Angle : 0.507 6.452 16138 Z= 0.261 Chirality : 0.039 0.165 1877 Planarity : 0.003 0.067 1862 Dihedral : 14.134 74.458 2251 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 7.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 2.89 % Allowed : 13.36 % Favored : 83.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.25 (0.22), residues: 1286 helix: 1.19 (0.20), residues: 660 sheet: -0.43 (0.50), residues: 105 loop : -1.00 (0.24), residues: 521 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 916 HIS 0.006 0.001 HIS C 36 PHE 0.021 0.002 PHE A 920 TYR 0.020 0.001 TYR B 135 ARG 0.006 0.001 ARG D 111 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 144 time to evaluate : 1.238 Fit side-chains REVERT: B 79 LYS cc_start: 0.6988 (mmtp) cc_final: 0.6461 (ptpt) outliers start: 32 outliers final: 11 residues processed: 159 average time/residue: 1.0642 time to fit residues: 185.3881 Evaluate side-chains 144 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 133 time to evaluate : 0.953 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 684 ASP Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain C residue 22 VAL Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain D residue 164 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 132 random chunks: chunk 66 optimal weight: 2.9990 chunk 37 optimal weight: 10.0000 chunk 99 optimal weight: 0.1980 chunk 81 optimal weight: 6.9990 chunk 33 optimal weight: 3.9990 chunk 120 optimal weight: 0.9980 chunk 129 optimal weight: 20.0000 chunk 106 optimal weight: 0.7980 chunk 119 optimal weight: 5.9990 chunk 40 optimal weight: 3.9990 chunk 96 optimal weight: 3.9990 overall best weight: 1.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 468 GLN A 568 ASN A 909 ASN B 88 GLN ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8028 moved from start: 0.1979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 11714 Z= 0.212 Angle : 0.471 6.034 16138 Z= 0.244 Chirality : 0.038 0.148 1877 Planarity : 0.003 0.051 1862 Dihedral : 14.144 76.729 2249 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 7.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 2.71 % Allowed : 16.97 % Favored : 80.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.72 (0.23), residues: 1286 helix: 1.57 (0.20), residues: 659 sheet: -0.28 (0.49), residues: 107 loop : -0.75 (0.24), residues: 520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 916 HIS 0.005 0.001 HIS C 36 PHE 0.018 0.001 PHE A 920 TYR 0.013 0.001 TYR A 788 ARG 0.002 0.000 ARG B 96 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 137 time to evaluate : 1.211 Fit side-chains revert: symmetry clash REVERT: A 718 LYS cc_start: 0.7706 (mmmm) cc_final: 0.7495 (OUTLIER) REVERT: B 79 LYS cc_start: 0.6956 (mmtp) cc_final: 0.6501 (ptpt) REVERT: D 67 MET cc_start: 0.6222 (tpt) cc_final: 0.5903 (ttm) outliers start: 30 outliers final: 14 residues processed: 154 average time/residue: 1.0840 time to fit residues: 182.5584 Evaluate side-chains 146 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 133 time to evaluate : 1.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 153 ASP Chi-restraints excluded: chain A residue 155 ASP Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 684 ASP Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain C residue 22 VAL Chi-restraints excluded: chain C residue 66 VAL Chi-restraints excluded: chain D residue 164 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 132 random chunks: chunk 118 optimal weight: 9.9990 chunk 90 optimal weight: 9.9990 chunk 62 optimal weight: 0.8980 chunk 13 optimal weight: 5.9990 chunk 57 optimal weight: 2.9990 chunk 80 optimal weight: 0.7980 chunk 120 optimal weight: 4.9990 chunk 127 optimal weight: 6.9990 chunk 114 optimal weight: 30.0000 chunk 34 optimal weight: 2.9990 chunk 106 optimal weight: 7.9990 overall best weight: 2.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 88 GLN B 108 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8072 moved from start: 0.2321 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 11714 Z= 0.281 Angle : 0.504 6.603 16138 Z= 0.260 Chirality : 0.039 0.158 1877 Planarity : 0.003 0.049 1862 Dihedral : 14.135 77.835 2249 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 8.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 3.61 % Allowed : 17.15 % Favored : 79.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.79 (0.23), residues: 1286 helix: 1.59 (0.20), residues: 670 sheet: -0.17 (0.51), residues: 97 loop : -0.72 (0.24), residues: 519 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 916 HIS 0.006 0.001 HIS C 36 PHE 0.017 0.002 PHE A 741 TYR 0.014 0.001 TYR A 788 ARG 0.005 0.000 ARG D 111 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 132 time to evaluate : 1.133 Fit side-chains REVERT: A 119 LEU cc_start: 0.6864 (OUTLIER) cc_final: 0.6408 (tp) REVERT: A 924 MET cc_start: 0.8849 (OUTLIER) cc_final: 0.8546 (mmm) REVERT: B 79 LYS cc_start: 0.6996 (mmtp) cc_final: 0.6482 (ptpt) REVERT: D 129 MET cc_start: 0.7687 (OUTLIER) cc_final: 0.7232 (mtp) outliers start: 40 outliers final: 19 residues processed: 152 average time/residue: 1.1354 time to fit residues: 188.2246 Evaluate side-chains 151 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 129 time to evaluate : 1.130 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 119 LEU Chi-restraints excluded: chain A residue 155 ASP Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 361 LEU Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 548 ILE Chi-restraints excluded: chain A residue 684 ASP Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain A residue 924 MET Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 22 VAL Chi-restraints excluded: chain C residue 66 VAL Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 85 SER Chi-restraints excluded: chain D residue 129 MET Chi-restraints excluded: chain D residue 164 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 132 random chunks: chunk 72 optimal weight: 1.9990 chunk 1 optimal weight: 9.9990 chunk 95 optimal weight: 9.9990 chunk 52 optimal weight: 0.8980 chunk 108 optimal weight: 8.9990 chunk 88 optimal weight: 6.9990 chunk 0 optimal weight: 6.9990 chunk 65 optimal weight: 2.9990 chunk 114 optimal weight: 6.9990 chunk 32 optimal weight: 0.3980 chunk 42 optimal weight: 4.9990 overall best weight: 2.2586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 570 GLN B 88 GLN ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8070 moved from start: 0.2479 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 11714 Z= 0.251 Angle : 0.491 6.748 16138 Z= 0.253 Chirality : 0.038 0.181 1877 Planarity : 0.003 0.046 1862 Dihedral : 14.144 79.110 2249 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 4.24 % Allowed : 17.96 % Favored : 77.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.23), residues: 1286 helix: 1.72 (0.20), residues: 674 sheet: -0.32 (0.48), residues: 107 loop : -0.59 (0.26), residues: 505 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 916 HIS 0.005 0.001 HIS C 36 PHE 0.017 0.001 PHE A 741 TYR 0.014 0.001 TYR A 788 ARG 0.003 0.000 ARG B 96 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 131 time to evaluate : 1.272 Fit side-chains REVERT: A 924 MET cc_start: 0.8846 (OUTLIER) cc_final: 0.8523 (mmm) REVERT: B 79 LYS cc_start: 0.6980 (mmtp) cc_final: 0.6512 (ptpt) REVERT: D 129 MET cc_start: 0.7682 (OUTLIER) cc_final: 0.7226 (mtp) REVERT: D 164 SER cc_start: 0.8592 (m) cc_final: 0.8306 (p) outliers start: 47 outliers final: 26 residues processed: 159 average time/residue: 1.1638 time to fit residues: 202.3088 Evaluate side-chains 157 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 129 time to evaluate : 1.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 153 ASP Chi-restraints excluded: chain A residue 155 ASP Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 361 LEU Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 542 MET Chi-restraints excluded: chain A residue 684 ASP Chi-restraints excluded: chain A residue 718 LYS Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 818 MET Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain A residue 924 MET Chi-restraints excluded: chain B residue 137 THR Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain B residue 187 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 22 VAL Chi-restraints excluded: chain C residue 66 VAL Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 85 SER Chi-restraints excluded: chain D residue 90 MET Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 129 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 132 random chunks: chunk 114 optimal weight: 30.0000 chunk 25 optimal weight: 6.9990 chunk 74 optimal weight: 5.9990 chunk 31 optimal weight: 5.9990 chunk 127 optimal weight: 9.9990 chunk 106 optimal weight: 7.9990 chunk 59 optimal weight: 0.5980 chunk 10 optimal weight: 8.9990 chunk 42 optimal weight: 4.9990 chunk 67 optimal weight: 1.9990 chunk 123 optimal weight: 5.9990 overall best weight: 3.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 362 HIS A 573 GLN ** A 909 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 88 GLN ** B 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8122 moved from start: 0.2804 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 11714 Z= 0.404 Angle : 0.568 7.207 16138 Z= 0.293 Chirality : 0.041 0.175 1877 Planarity : 0.003 0.050 1862 Dihedral : 14.181 77.635 2249 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 9.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 3.88 % Allowed : 20.40 % Favored : 75.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.23), residues: 1286 helix: 1.48 (0.20), residues: 680 sheet: -0.24 (0.52), residues: 97 loop : -0.83 (0.25), residues: 509 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 916 HIS 0.008 0.001 HIS C 36 PHE 0.016 0.002 PHE A 440 TYR 0.017 0.002 TYR A 149 ARG 0.006 0.000 ARG D 111 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 133 time to evaluate : 1.302 Fit side-chains REVERT: A 119 LEU cc_start: 0.6937 (OUTLIER) cc_final: 0.6430 (tp) REVERT: B 79 LYS cc_start: 0.7111 (mmtp) cc_final: 0.6515 (ptpt) REVERT: C 18 GLN cc_start: 0.8986 (tm-30) cc_final: 0.8515 (tm-30) REVERT: D 129 MET cc_start: 0.7684 (OUTLIER) cc_final: 0.7217 (mtp) REVERT: D 164 SER cc_start: 0.8700 (OUTLIER) cc_final: 0.8462 (p) outliers start: 43 outliers final: 25 residues processed: 155 average time/residue: 1.1528 time to fit residues: 194.4455 Evaluate side-chains 157 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 129 time to evaluate : 1.201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 119 LEU Chi-restraints excluded: chain A residue 155 ASP Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 361 LEU Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 386 ASN Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 548 ILE Chi-restraints excluded: chain A residue 684 ASP Chi-restraints excluded: chain A residue 718 LYS Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 907 LEU Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain A residue 924 MET Chi-restraints excluded: chain B residue 137 THR Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain B residue 187 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 22 VAL Chi-restraints excluded: chain C residue 61 SER Chi-restraints excluded: chain C residue 66 VAL Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 129 MET Chi-restraints excluded: chain D residue 164 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 132 random chunks: chunk 14 optimal weight: 0.9990 chunk 72 optimal weight: 7.9990 chunk 93 optimal weight: 6.9990 chunk 107 optimal weight: 8.9990 chunk 71 optimal weight: 0.3980 chunk 127 optimal weight: 1.9990 chunk 79 optimal weight: 0.9990 chunk 77 optimal weight: 8.9990 chunk 58 optimal weight: 3.9990 chunk 78 optimal weight: 0.9980 chunk 50 optimal weight: 0.9980 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 573 GLN B 88 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.2677 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 11714 Z= 0.156 Angle : 0.490 10.088 16138 Z= 0.250 Chirality : 0.037 0.145 1877 Planarity : 0.003 0.041 1862 Dihedral : 14.172 80.537 2249 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 8.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 2.98 % Allowed : 21.66 % Favored : 75.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.19 (0.23), residues: 1286 helix: 1.88 (0.20), residues: 673 sheet: -0.31 (0.49), residues: 107 loop : -0.41 (0.26), residues: 506 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 916 HIS 0.003 0.001 HIS C 36 PHE 0.018 0.001 PHE A 741 TYR 0.012 0.001 TYR A 788 ARG 0.003 0.000 ARG B 96 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 166 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 133 time to evaluate : 1.163 Fit side-chains REVERT: B 79 LYS cc_start: 0.6953 (mmtp) cc_final: 0.6461 (ptpt) REVERT: D 164 SER cc_start: 0.8618 (OUTLIER) cc_final: 0.8411 (p) outliers start: 33 outliers final: 18 residues processed: 154 average time/residue: 1.0782 time to fit residues: 181.4275 Evaluate side-chains 145 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 126 time to evaluate : 1.187 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 155 ASP Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 548 ILE Chi-restraints excluded: chain A residue 684 ASP Chi-restraints excluded: chain A residue 907 LEU Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain B residue 187 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 66 VAL Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 164 SER Chi-restraints excluded: chain D residue 177 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 132 random chunks: chunk 75 optimal weight: 0.9990 chunk 38 optimal weight: 5.9990 chunk 24 optimal weight: 9.9990 chunk 80 optimal weight: 2.9990 chunk 86 optimal weight: 7.9990 chunk 62 optimal weight: 4.9990 chunk 11 optimal weight: 4.9990 chunk 100 optimal weight: 5.9990 chunk 115 optimal weight: 8.9990 chunk 121 optimal weight: 0.9980 chunk 111 optimal weight: 40.0000 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 573 GLN ** A 909 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 88 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8098 moved from start: 0.2833 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 11714 Z= 0.319 Angle : 0.542 10.813 16138 Z= 0.279 Chirality : 0.040 0.174 1877 Planarity : 0.003 0.046 1862 Dihedral : 14.152 79.180 2249 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 8.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Rotamer: Outliers : 3.52 % Allowed : 21.30 % Favored : 75.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.87 (0.23), residues: 1286 helix: 1.60 (0.20), residues: 687 sheet: -0.18 (0.52), residues: 97 loop : -0.67 (0.26), residues: 502 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 916 HIS 0.007 0.001 HIS C 36 PHE 0.016 0.002 PHE A 741 TYR 0.016 0.002 TYR B 135 ARG 0.006 0.000 ARG D 111 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 130 time to evaluate : 1.198 Fit side-chains REVERT: A 119 LEU cc_start: 0.6965 (OUTLIER) cc_final: 0.6502 (tp) REVERT: B 79 LYS cc_start: 0.7015 (mmtp) cc_final: 0.6511 (ptpt) REVERT: D 129 MET cc_start: 0.7638 (OUTLIER) cc_final: 0.7141 (mtp) outliers start: 39 outliers final: 26 residues processed: 154 average time/residue: 1.2031 time to fit residues: 202.1461 Evaluate side-chains 155 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 127 time to evaluate : 1.254 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 119 LEU Chi-restraints excluded: chain A residue 155 ASP Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 361 LEU Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 380 MET Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 548 ILE Chi-restraints excluded: chain A residue 684 ASP Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 907 LEU Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain B residue 187 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 66 VAL Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 129 MET Chi-restraints excluded: chain D residue 155 GLU Chi-restraints excluded: chain D residue 177 SER Chi-restraints excluded: chain D residue 187 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 132 random chunks: chunk 118 optimal weight: 0.8980 chunk 121 optimal weight: 0.0870 chunk 71 optimal weight: 0.0970 chunk 51 optimal weight: 0.9980 chunk 93 optimal weight: 0.9980 chunk 36 optimal weight: 1.9990 chunk 107 optimal weight: 4.9990 chunk 112 optimal weight: 20.0000 chunk 77 optimal weight: 8.9990 chunk 125 optimal weight: 20.0000 chunk 76 optimal weight: 0.9980 overall best weight: 0.6156 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 573 GLN ** A 909 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 88 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8027 moved from start: 0.2758 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 11714 Z= 0.143 Angle : 0.492 8.416 16138 Z= 0.252 Chirality : 0.037 0.176 1877 Planarity : 0.003 0.039 1862 Dihedral : 14.170 80.493 2249 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 8.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 2.17 % Allowed : 23.10 % Favored : 74.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.23), residues: 1286 helix: 1.90 (0.20), residues: 675 sheet: -0.12 (0.52), residues: 97 loop : -0.41 (0.26), residues: 514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP D 154 HIS 0.003 0.000 HIS C 36 PHE 0.017 0.001 PHE A 741 TYR 0.013 0.001 TYR B 135 ARG 0.006 0.000 ARG B 96 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 129 time to evaluate : 1.203 Fit side-chains REVERT: A 668 MET cc_start: 0.7681 (tpt) cc_final: 0.7382 (tpt) REVERT: B 79 LYS cc_start: 0.6947 (mmtp) cc_final: 0.6465 (ptpt) outliers start: 24 outliers final: 18 residues processed: 145 average time/residue: 1.1343 time to fit residues: 178.9585 Evaluate side-chains 144 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 126 time to evaluate : 1.118 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 153 ASP Chi-restraints excluded: chain A residue 155 ASP Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 361 LEU Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 394 THR Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 548 ILE Chi-restraints excluded: chain A residue 615 MET Chi-restraints excluded: chain A residue 684 ASP Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 177 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 132 random chunks: chunk 59 optimal weight: 2.9990 chunk 87 optimal weight: 50.0000 chunk 131 optimal weight: 20.0000 chunk 121 optimal weight: 0.9990 chunk 104 optimal weight: 4.9990 chunk 10 optimal weight: 9.9990 chunk 80 optimal weight: 5.9990 chunk 64 optimal weight: 2.9990 chunk 83 optimal weight: 5.9990 chunk 111 optimal weight: 40.0000 chunk 32 optimal weight: 3.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 573 GLN ** A 909 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 88 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8100 moved from start: 0.2931 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 11714 Z= 0.333 Angle : 0.561 10.530 16138 Z= 0.287 Chirality : 0.040 0.158 1877 Planarity : 0.003 0.046 1862 Dihedral : 14.149 78.898 2249 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 8.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 2.80 % Allowed : 22.38 % Favored : 74.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.23), residues: 1286 helix: 1.58 (0.20), residues: 688 sheet: -0.22 (0.51), residues: 97 loop : -0.55 (0.26), residues: 501 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 916 HIS 0.007 0.001 HIS C 36 PHE 0.018 0.002 PHE A 440 TYR 0.017 0.002 TYR B 135 ARG 0.007 0.000 ARG B 96 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2572 Ramachandran restraints generated. 1286 Oldfield, 0 Emsley, 1286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 157 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 126 time to evaluate : 1.321 Fit side-chains REVERT: B 79 LYS cc_start: 0.7013 (mmtp) cc_final: 0.6485 (ptpt) outliers start: 31 outliers final: 24 residues processed: 150 average time/residue: 1.1533 time to fit residues: 188.8225 Evaluate side-chains 147 residues out of total 1136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 123 time to evaluate : 1.134 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain A residue 155 ASP Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 361 LEU Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain A residue 386 ASN Chi-restraints excluded: chain A residue 394 THR Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 535 VAL Chi-restraints excluded: chain A residue 548 ILE Chi-restraints excluded: chain A residue 684 ASP Chi-restraints excluded: chain A residue 710 THR Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 761 ASP Chi-restraints excluded: chain A residue 912 THR Chi-restraints excluded: chain B residue 137 THR Chi-restraints excluded: chain B residue 173 SER Chi-restraints excluded: chain B residue 186 VAL Chi-restraints excluded: chain B residue 187 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 177 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 132 random chunks: chunk 96 optimal weight: 0.7980 chunk 15 optimal weight: 4.9990 chunk 29 optimal weight: 3.9990 chunk 104 optimal weight: 0.8980 chunk 43 optimal weight: 2.9990 chunk 107 optimal weight: 2.9990 chunk 13 optimal weight: 3.9990 chunk 19 optimal weight: 1.9990 chunk 92 optimal weight: 3.9990 chunk 5 optimal weight: 6.9990 chunk 75 optimal weight: 2.9990 overall best weight: 1.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 573 GLN ** A 909 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 88 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3924 r_free = 0.3924 target = 0.139317 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.096628 restraints weight = 16308.598| |-----------------------------------------------------------------------------| r_work (start): 0.3319 rms_B_bonded: 1.85 r_work: 0.3097 rms_B_bonded: 2.81 restraints_weight: 0.5000 r_work: 0.2965 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.2965 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8461 moved from start: 0.2910 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 11714 Z= 0.231 Angle : 0.543 11.672 16138 Z= 0.275 Chirality : 0.038 0.176 1877 Planarity : 0.003 0.044 1862 Dihedral : 14.150 79.261 2249 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 8.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 2.53 % Allowed : 22.92 % Favored : 74.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.23), residues: 1286 helix: 1.64 (0.20), residues: 687 sheet: -0.25 (0.51), residues: 97 loop : -0.54 (0.26), residues: 502 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 916 HIS 0.005 0.001 HIS C 36 PHE 0.017 0.001 PHE A 440 TYR 0.017 0.001 TYR B 135 ARG 0.008 0.000 ARG B 96 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3827.49 seconds wall clock time: 68 minutes 33.40 seconds (4113.40 seconds total)