Starting phenix.real_space_refine on Thu Mar 5 04:45:46 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6t8h_10401/03_2026/6t8h_10401_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/6t8h_10401/03_2026/6t8h_10401.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.77 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6t8h_10401/03_2026/6t8h_10401.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6t8h_10401/03_2026/6t8h_10401.map" model { file = "/net/cci-nas-00/data/ceres_data/6t8h_10401/03_2026/6t8h_10401_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6t8h_10401/03_2026/6t8h_10401_neut.cif" } resolution = 3.77 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 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: 8 Type Number sf(0) Gaussians Fe 1 7.16 5 Zn 4 6.06 5 P 34 5.49 5 S 75 5.16 5 C 12297 2.51 5 N 3244 2.21 5 O 3710 1.98 5 H 33 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 11 residue(s): 0.02s 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: 19398 Number of models: 1 Model: "" Number of chains: 9 Chain: "E" Number of atoms: 1950 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1950 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 7, 'TRANS': 238} Chain: "A" Number of atoms: 3345 Number of conformers: 1 Conformer: "" Number of residues, atoms: 420, 3345 Classifications: {'peptide': 420} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 27, 'TRANS': 390} Chain breaks: 1 Chain: "B" Number of atoms: 9501 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1188, 9501 Classifications: {'peptide': 1188} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 65, 'TRANS': 1121} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASN:plan1': 1} Unresolved non-hydrogen planarities: 3 Chain: "C" Number of atoms: 1950 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1950 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 7, 'TRANS': 238} Chain: "D" Number of atoms: 1950 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1950 Classifications: {'peptide': 246} Link IDs: {'PTRANS': 7, 'TRANS': 238} Chain: "P" Number of atoms: 350 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 350 Classifications: {'DNA': 17} Link IDs: {'rna3p': 16} Chain: "T" Number of atoms: 347 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 347 Classifications: {'DNA': 17} Link IDs: {'rna3p': 16} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' FE': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' ZN': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 10706 SG CYS B 706 102.750 43.270 74.558 1.00 99.36 S ATOM 10728 SG CYS B 709 101.852 42.311 76.372 1.00104.89 S ATOM 10793 SG CYS B 718 101.528 45.234 76.055 1.00 95.92 S ATOM 10814 SG CYS B 721 105.014 45.227 75.754 1.00 97.36 S ATOM 10897 SG CYS B 731 89.968 28.756 58.650 1.00106.91 S ATOM 10921 SG CYS B 734 91.346 27.074 60.823 1.00111.08 S ATOM 11049 SG CYS B 750 93.383 26.785 58.444 1.00114.17 S ATOM 11071 SG CYS B 753 90.050 25.063 58.121 1.00118.66 S ATOM 14062 SG CYS B1123 57.561 45.023 65.105 1.00118.28 S ATOM 14084 SG CYS B1126 58.252 41.730 63.166 1.00120.23 S ATOM 14190 SG CYS B1139 54.932 41.922 65.603 1.00110.09 S ATOM 14210 SG CYS B1142 59.188 42.029 66.786 1.00110.26 S Time building chain proxies: 4.59, per 1000 atoms: 0.24 Number of scatterers: 19398 At special positions: 0 Unit cell: (119.52, 135.29, 126.16, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) Zn 4 29.99 Fe 1 26.01 S 75 16.00 P 34 15.00 O 3710 8.00 N 3244 7.00 C 12297 6.00 H 33 1.00 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=0, symmetry=0 Time building additional restraints: 1.66 Conformation dependent library (CDL) restraints added in 941.8 milliseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A 702 " pdb="ZN ZN A 702 " - pdb=" ND1 HIS A 560 " pdb="ZN ZN A 702 " - pdb=" NE2 HIS A 497 " pdb=" ZN B1301 " pdb="ZN ZN B1301 " - pdb=" SG CYS B 709 " pdb="ZN ZN B1301 " - pdb=" SG CYS B 706 " pdb="ZN ZN B1301 " - pdb=" SG CYS B 718 " pdb="ZN ZN B1301 " - pdb=" SG CYS B 721 " pdb=" ZN B1302 " pdb="ZN ZN B1302 " - pdb=" SG CYS B 734 " pdb="ZN ZN B1302 " - pdb=" SG CYS B 753 " pdb="ZN ZN B1302 " - pdb=" SG CYS B 750 " pdb="ZN ZN B1302 " - pdb=" SG CYS B 731 " pdb=" ZN B1303 " pdb="ZN ZN B1303 " - pdb=" SG CYS B1126 " pdb="ZN ZN B1303 " - pdb=" SG CYS B1142 " pdb="ZN ZN B1303 " - pdb=" SG CYS B1123 " pdb="ZN ZN B1303 " - pdb=" SG CYS B1139 " Number of angles added : 18 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4376 Finding SS restraints... Secondary structure from input PDB file: 77 helices and 21 sheets defined 35.0% alpha, 20.6% beta 17 base pairs and 29 stacking pairs defined. Time for finding SS restraints: 1.82 Creating SS restraints... Processing helix chain 'E' and resid 9 through 22 Processing helix chain 'E' and resid 56 through 58 No H-bonds generated for 'chain 'E' and resid 56 through 58' Processing helix chain 'E' and resid 73 through 82 Processing helix chain 'E' and resid 138 through 152 removed outlier: 3.922A pdb=" N LEU E 150 " --> pdb=" O LYS E 146 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N VAL E 151 " --> pdb=" O ASP E 147 " (cutoff:3.500A) Processing helix chain 'E' and resid 201 through 209 Processing helix chain 'A' and resid 219 through 244 removed outlier: 4.194A pdb=" N ILE A 223 " --> pdb=" O LYS A 219 " (cutoff:3.500A) Processing helix chain 'A' and resid 304 through 310 Processing helix chain 'A' and resid 369 through 381 Processing helix chain 'A' and resid 386 through 395 Processing helix chain 'A' and resid 414 through 418 Processing helix chain 'A' and resid 423 through 436 Processing helix chain 'A' and resid 464 through 473 Proline residue: A 470 - end of helix Processing helix chain 'A' and resid 500 through 508 Processing helix chain 'A' and resid 516 through 527 removed outlier: 3.895A pdb=" N MET A 520 " --> pdb=" O PRO A 516 " (cutoff:3.500A) Processing helix chain 'A' and resid 584 through 590 Processing helix chain 'A' and resid 616 through 619 Processing helix chain 'B' and resid 5 through 31 removed outlier: 3.692A pdb=" N GLN B 31 " --> pdb=" O LYS B 27 " (cutoff:3.500A) Processing helix chain 'B' and resid 46 through 55 Processing helix chain 'B' and resid 59 through 72 removed outlier: 3.931A pdb=" N ARG B 63 " --> pdb=" O GLY B 59 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLU B 66 " --> pdb=" O LYS B 62 " (cutoff:3.500A) Processing helix chain 'B' and resid 72 through 86 removed outlier: 3.719A pdb=" N ALA B 76 " --> pdb=" O GLY B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 94 through 112 Processing helix chain 'B' and resid 116 through 121 Processing helix chain 'B' and resid 144 through 149 Processing helix chain 'B' and resid 150 through 169 removed outlier: 4.154A pdb=" N ALA B 154 " --> pdb=" O SER B 150 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VAL B 159 " --> pdb=" O GLN B 155 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG B 166 " --> pdb=" O GLY B 162 " (cutoff:3.500A) Processing helix chain 'B' and resid 177 through 195 Processing helix chain 'B' and resid 203 through 214 Processing helix chain 'B' and resid 242 through 251 Processing helix chain 'B' and resid 256 through 268 Processing helix chain 'B' and resid 272 through 283 Processing helix chain 'B' and resid 311 through 324 Processing helix chain 'B' and resid 368 through 374 removed outlier: 3.509A pdb=" N MET B 372 " --> pdb=" O ASN B 368 " (cutoff:3.500A) Processing helix chain 'B' and resid 419 through 427 Processing helix chain 'B' and resid 443 through 448 Processing helix chain 'B' and resid 459 through 476 removed outlier: 4.120A pdb=" N LEU B 465 " --> pdb=" O GLU B 461 " (cutoff:3.500A) Processing helix chain 'B' and resid 486 through 498 Processing helix chain 'B' and resid 500 through 510 Processing helix chain 'B' and resid 517 through 529 Processing helix chain 'B' and resid 533 through 537 Processing helix chain 'B' and resid 539 through 543 removed outlier: 3.738A pdb=" N VAL B 543 " --> pdb=" O TRP B 540 " (cutoff:3.500A) Processing helix chain 'B' and resid 544 through 559 removed outlier: 3.500A pdb=" N VAL B 548 " --> pdb=" O GLU B 544 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 583 Processing helix chain 'B' and resid 584 through 592 removed outlier: 3.930A pdb=" N THR B 588 " --> pdb=" O ASP B 584 " (cutoff:3.500A) Processing helix chain 'B' and resid 606 through 611 removed outlier: 3.650A pdb=" N ALA B 611 " --> pdb=" O TYR B 607 " (cutoff:3.500A) Processing helix chain 'B' and resid 617 through 621 Processing helix chain 'B' and resid 631 through 640 Processing helix chain 'B' and resid 677 through 682 removed outlier: 4.249A pdb=" N GLY B 681 " --> pdb=" O GLY B 678 " (cutoff:3.500A) Processing helix chain 'B' and resid 686 through 693 removed outlier: 3.551A pdb=" N ALA B 690 " --> pdb=" O ASP B 686 " (cutoff:3.500A) Processing helix chain 'B' and resid 740 through 746 Processing helix chain 'B' and resid 766 through 779 Processing helix chain 'B' and resid 801 through 812 removed outlier: 3.831A pdb=" N GLY B 805 " --> pdb=" O PRO B 801 " (cutoff:3.500A) Processing helix chain 'B' and resid 834 through 839 removed outlier: 3.935A pdb=" N ILE B 838 " --> pdb=" O ARG B 834 " (cutoff:3.500A) Processing helix chain 'B' and resid 841 through 849 Processing helix chain 'B' and resid 877 through 897 removed outlier: 4.213A pdb=" N LYS B 885 " --> pdb=" O ARG B 881 " (cutoff:3.500A) Processing helix chain 'B' and resid 908 through 912 Processing helix chain 'B' and resid 944 through 951 Processing helix chain 'B' and resid 965 through 972 Processing helix chain 'B' and resid 973 through 977 Processing helix chain 'B' and resid 1002 through 1007 removed outlier: 3.736A pdb=" N ASN B1006 " --> pdb=" O GLU B1003 " (cutoff:3.500A) Processing helix chain 'B' and resid 1014 through 1022 removed outlier: 3.571A pdb=" N TYR B1018 " --> pdb=" O PRO B1014 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N TYR B1022 " --> pdb=" O TYR B1018 " (cutoff:3.500A) Processing helix chain 'B' and resid 1026 through 1031 removed outlier: 3.596A pdb=" N VAL B1031 " --> pdb=" O LYS B1028 " (cutoff:3.500A) Processing helix chain 'B' and resid 1037 through 1041 removed outlier: 3.735A pdb=" N LEU B1041 " --> pdb=" O GLU B1038 " (cutoff:3.500A) Processing helix chain 'B' and resid 1073 through 1085 removed outlier: 4.006A pdb=" N ARG B1079 " --> pdb=" O GLU B1075 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N ALA B1085 " --> pdb=" O GLN B1081 " (cutoff:3.500A) Processing helix chain 'B' and resid 1096 through 1117 Proline residue: B1107 - end of helix removed outlier: 3.999A pdb=" N THR B1117 " --> pdb=" O LEU B1113 " (cutoff:3.500A) Processing helix chain 'B' and resid 1151 through 1156 removed outlier: 3.669A pdb=" N ILE B1155 " --> pdb=" O SER B1151 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU B1156 " --> pdb=" O LYS B1152 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1151 through 1156' Processing helix chain 'B' and resid 1158 through 1169 Processing helix chain 'B' and resid 1172 through 1190 removed outlier: 3.717A pdb=" N PHE B1190 " --> pdb=" O ILE B1186 " (cutoff:3.500A) Processing helix chain 'B' and resid 1207 through 1214 Processing helix chain 'C' and resid 9 through 22 Processing helix chain 'C' and resid 56 through 58 No H-bonds generated for 'chain 'C' and resid 56 through 58' Processing helix chain 'C' and resid 73 through 82 Processing helix chain 'C' and resid 138 through 152 removed outlier: 3.922A pdb=" N LEU C 150 " --> pdb=" O LYS C 146 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N VAL C 151 " --> pdb=" O ASP C 147 " (cutoff:3.500A) Processing helix chain 'C' and resid 201 through 209 Processing helix chain 'D' and resid 9 through 22 Processing helix chain 'D' and resid 56 through 58 No H-bonds generated for 'chain 'D' and resid 56 through 58' Processing helix chain 'D' and resid 73 through 82 Processing helix chain 'D' and resid 138 through 152 removed outlier: 3.922A pdb=" N LEU D 150 " --> pdb=" O LYS D 146 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N VAL D 151 " --> pdb=" O ASP D 147 " (cutoff:3.500A) Processing helix chain 'D' and resid 201 through 209 Processing sheet with id=AA1, first strand: chain 'E' and resid 60 through 62 removed outlier: 4.652A pdb=" N THR E 108 " --> pdb=" O LYS C 178 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LYS C 178 " --> pdb=" O THR E 108 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N GLU C 169 " --> pdb=" O SER C 154 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N SER C 154 " --> pdb=" O GLU C 169 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'E' and resid 67 through 72 removed outlier: 3.647A pdb=" N ALA E 27 " --> pdb=" O VAL E 71 " (cutoff:3.500A) removed outlier: 7.722A pdb=" N GLU E 26 " --> pdb=" O MET E 41 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET E 41 " --> pdb=" O GLU E 26 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N ALA E 28 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N ARG E 39 " --> pdb=" O ALA E 28 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN E 52 " --> pdb=" O ARG E 238 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG E 238 " --> pdb=" O ASN E 52 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N TYR E 232 " --> pdb=" O GLU E 216 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N GLU E 216 " --> pdb=" O TYR E 232 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'E' and resid 195 through 200 removed outlier: 6.557A pdb=" N SER E 154 " --> pdb=" O GLU E 169 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N GLU E 169 " --> pdb=" O SER E 154 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LYS E 178 " --> pdb=" O THR D 108 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N THR D 108 " --> pdb=" O LYS E 178 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 199 through 201 removed outlier: 5.344A pdb=" N VAL A 199 " --> pdb=" O ARG A 487 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ARG A 487 " --> pdb=" O VAL A 199 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASP A 565 " --> pdb=" O ASN A 576 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 267 through 278 removed outlier: 5.462A pdb=" N VAL A 273 " --> pdb=" O GLU A 288 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N GLU A 288 " --> pdb=" O VAL A 273 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N SER A 275 " --> pdb=" O GLU A 286 " (cutoff:3.500A) removed outlier: 8.667A pdb=" N PHE A 329 " --> pdb=" O ILE A 293 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N LYS A 295 " --> pdb=" O PHE A 329 " (cutoff:3.500A) removed outlier: 7.380A pdb=" N ALA A 331 " --> pdb=" O LYS A 295 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N PHE A 297 " --> pdb=" O ALA A 331 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N LYS A 333 " --> pdb=" O PHE A 297 " (cutoff:3.500A) removed outlier: 11.815A pdb=" N TYR A 335 " --> pdb=" O PRO A 299 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N PHE A 329 " --> pdb=" O SER A 324 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N SER A 324 " --> pdb=" O PHE A 329 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ALA A 331 " --> pdb=" O PHE A 322 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N PHE A 322 " --> pdb=" O ALA A 331 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 477 through 479 removed outlier: 6.137A pdb=" N MET A 444 " --> pdb=" O ILE A 478 " (cutoff:3.500A) removed outlier: 7.349A pdb=" N TYR A 354 " --> pdb=" O LYS A 397 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N LEU A 399 " --> pdb=" O TYR A 354 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N ILE A 356 " --> pdb=" O LEU A 399 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N ILE A 401 " --> pdb=" O ILE A 356 " (cutoff:3.500A) removed outlier: 7.256A pdb=" N ILE A 358 " --> pdb=" O ILE A 401 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N VAL A 599 " --> pdb=" O VAL A 612 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N VAL A 612 " --> pdb=" O VAL A 599 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N VAL A 601 " --> pdb=" O VAL A 610 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG A 608 " --> pdb=" O ASP A 603 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 43 through 44 removed outlier: 6.640A pdb=" N GLY B 927 " --> pdb=" O THR B 992 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N LEU B 875 " --> pdb=" O ILE B 933 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N PHE B 935 " --> pdb=" O LEU B 875 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 43 through 44 removed outlier: 6.640A pdb=" N GLY B 927 " --> pdb=" O THR B 992 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N THR B 826 " --> pdb=" O GLY B 941 " (cutoff:3.500A) removed outlier: 8.182A pdb=" N ALA B 943 " --> pdb=" O THR B 826 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N ALA B 828 " --> pdb=" O ALA B 943 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 124 through 129 removed outlier: 9.164A pdb=" N GLU B 217 " --> pdb=" O GLU B 137 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LEU B 139 " --> pdb=" O GLU B 217 " (cutoff:3.500A) removed outlier: 7.487A pdb=" N THR B 219 " --> pdb=" O LEU B 139 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N LEU B 141 " --> pdb=" O THR B 219 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 340 through 342 removed outlier: 6.033A pdb=" N ALA B 654 " --> pdb=" O PHE B 341 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 353 through 354 removed outlier: 6.022A pdb=" N ARG B 353 " --> pdb=" O ILE B 441 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'B' and resid 414 through 416 removed outlier: 6.427A pdb=" N ILE B 406 " --> pdb=" O LEU B 434 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 560 through 562 removed outlier: 3.677A pdb=" N LYS B 574 " --> pdb=" O GLU B 562 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 565 through 566 Processing sheet with id=AB6, first strand: chain 'B' and resid 697 through 701 Processing sheet with id=AB7, first strand: chain 'B' and resid 712 through 713 Processing sheet with id=AB8, first strand: chain 'B' and resid 832 through 833 Processing sheet with id=AB9, first strand: chain 'B' and resid 1121 through 1122 Processing sheet with id=AC1, first strand: chain 'C' and resid 60 through 62 removed outlier: 4.451A pdb=" N THR C 108 " --> pdb=" O LYS D 178 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS D 178 " --> pdb=" O THR C 108 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N GLU D 169 " --> pdb=" O SER D 154 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N SER D 154 " --> pdb=" O GLU D 169 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 67 through 72 removed outlier: 3.647A pdb=" N ALA C 27 " --> pdb=" O VAL C 71 " (cutoff:3.500A) removed outlier: 7.722A pdb=" N GLU C 26 " --> pdb=" O MET C 41 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET C 41 " --> pdb=" O GLU C 26 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N ALA C 28 " --> pdb=" O ARG C 39 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ARG C 39 " --> pdb=" O ALA C 28 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN C 52 " --> pdb=" O ARG C 238 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG C 238 " --> pdb=" O ASN C 52 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N TYR C 232 " --> pdb=" O GLU C 216 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N GLU C 216 " --> pdb=" O TYR C 232 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 67 through 72 removed outlier: 3.647A pdb=" N ALA D 27 " --> pdb=" O VAL D 71 " (cutoff:3.500A) removed outlier: 7.722A pdb=" N GLU D 26 " --> pdb=" O MET D 41 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N MET D 41 " --> pdb=" O GLU D 26 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N ALA D 28 " --> pdb=" O ARG D 39 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N ARG D 39 " --> pdb=" O ALA D 28 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASN D 52 " --> pdb=" O ARG D 238 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ARG D 238 " --> pdb=" O ASN D 52 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N TYR D 232 " --> pdb=" O GLU D 216 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N GLU D 216 " --> pdb=" O TYR D 232 " (cutoff:3.500A) 838 hydrogen bonds defined for protein. 2292 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 49 hydrogen bonds 98 hydrogen bond angles 0 basepair planarities 17 basepair parallelities 29 stacking parallelities Total time for adding SS restraints: 4.19 Time building geometry restraints manager: 2.22 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.85 - 1.04: 33 1.04 - 1.24: 2164 1.24 - 1.43: 5982 1.43 - 1.62: 11524 1.62 - 1.82: 132 Bond restraints: 19835 Sorted by residual: bond pdb=" C GLN A 345 " pdb=" N LYS A 346 " ideal model delta sigma weight residual 1.327 1.167 0.159 1.39e-02 5.18e+03 1.32e+02 bond pdb=" CA ASN B 541 " pdb=" C ASN B 541 " ideal model delta sigma weight residual 1.523 1.449 0.074 1.41e-02 5.03e+03 2.75e+01 bond pdb=" C TRP B 365 " pdb=" N GLY B 366 " ideal model delta sigma weight residual 1.333 1.289 0.045 1.11e-02 8.12e+03 1.63e+01 bond pdb=" C ARG B 338 " pdb=" N PRO B 339 " ideal model delta sigma weight residual 1.330 1.282 0.048 1.22e-02 6.72e+03 1.57e+01 bond pdb=" C VAL B 514 " pdb=" N LYS B 515 " ideal model delta sigma weight residual 1.331 1.283 0.047 1.24e-02 6.50e+03 1.45e+01 ... (remaining 19830 not shown) Histogram of bond angle deviations from ideal: 0.00 - 5.71: 26872 5.71 - 11.41: 72 11.41 - 17.12: 6 17.12 - 22.82: 1 22.82 - 28.53: 1 Bond angle restraints: 26952 Sorted by residual: angle pdb=" O3' DA T 10 " pdb=" P DC T 11 " pdb=" OP1 DC T 11 " ideal model delta sigma weight residual 108.00 79.47 28.53 3.00e+00 1.11e-01 9.04e+01 angle pdb=" O3' DA T 10 " pdb=" P DC T 11 " pdb=" OP2 DC T 11 " ideal model delta sigma weight residual 108.00 86.19 21.81 3.00e+00 1.11e-01 5.28e+01 angle pdb=" C TRP B 540 " pdb=" N ASN B 541 " pdb=" CA ASN B 541 " ideal model delta sigma weight residual 122.38 110.02 12.36 1.81e+00 3.05e-01 4.66e+01 angle pdb=" CA ILE B1106 " pdb=" C ILE B1106 " pdb=" N PRO B1107 " ideal model delta sigma weight residual 121.00 116.63 4.37 8.30e-01 1.45e+00 2.77e+01 angle pdb=" CA ASN B 541 " pdb=" C ASN B 541 " pdb=" N SER B 542 " ideal model delta sigma weight residual 118.32 125.33 -7.01 1.35e+00 5.49e-01 2.69e+01 ... (remaining 26947 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.01: 11318 15.01 - 30.01: 473 30.01 - 45.02: 156 45.02 - 60.02: 98 60.02 - 75.03: 6 Dihedral angle restraints: 12051 sinusoidal: 5253 harmonic: 6798 Sorted by residual: dihedral pdb=" CA GLY B 437 " pdb=" C GLY B 437 " pdb=" N ASP B 438 " pdb=" CA ASP B 438 " ideal model delta harmonic sigma weight residual -180.00 -150.59 -29.41 0 5.00e+00 4.00e-02 3.46e+01 dihedral pdb=" CA LYS B 668 " pdb=" C LYS B 668 " pdb=" N PRO B 669 " pdb=" CA PRO B 669 " ideal model delta harmonic sigma weight residual 180.00 152.97 27.03 0 5.00e+00 4.00e-02 2.92e+01 dihedral pdb=" CA GLU B1093 " pdb=" C GLU B1093 " pdb=" N HIS B1094 " pdb=" CA HIS B1094 " ideal model delta harmonic sigma weight residual -180.00 -153.18 -26.82 0 5.00e+00 4.00e-02 2.88e+01 ... (remaining 12048 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.386: 3012 0.386 - 0.772: 1 0.772 - 1.158: 0 1.158 - 1.544: 0 1.544 - 1.931: 1 Chirality restraints: 3014 Sorted by residual: chirality pdb=" P DC T 11 " pdb=" OP1 DC T 11 " pdb=" OP2 DC T 11 " pdb=" O5' DC T 11 " both_signs ideal model delta sigma weight residual True 2.35 0.41 1.93 2.00e-01 2.50e+01 9.32e+01 chirality pdb=" CB VAL B1141 " pdb=" CA VAL B1141 " pdb=" CG1 VAL B1141 " pdb=" CG2 VAL B1141 " both_signs ideal model delta sigma weight residual False -2.63 -2.24 -0.39 2.00e-01 2.50e+01 3.85e+00 chirality pdb=" CB ILE B 830 " pdb=" CA ILE B 830 " pdb=" CG1 ILE B 830 " pdb=" CG2 ILE B 830 " both_signs ideal model delta sigma weight residual False 2.64 2.35 0.29 2.00e-01 2.50e+01 2.14e+00 ... (remaining 3011 not shown) Planarity restraints: 3378 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP B 462 " -0.027 2.00e-02 2.50e+03 3.22e-02 2.59e+01 pdb=" CG TRP B 462 " 0.080 2.00e-02 2.50e+03 pdb=" CD1 TRP B 462 " -0.054 2.00e-02 2.50e+03 pdb=" CD2 TRP B 462 " 0.004 2.00e-02 2.50e+03 pdb=" NE1 TRP B 462 " 0.009 2.00e-02 2.50e+03 pdb=" CE2 TRP B 462 " 0.006 2.00e-02 2.50e+03 pdb=" CE3 TRP B 462 " -0.004 2.00e-02 2.50e+03 pdb=" CZ2 TRP B 462 " 0.006 2.00e-02 2.50e+03 pdb=" CZ3 TRP B 462 " -0.008 2.00e-02 2.50e+03 pdb=" CH2 TRP B 462 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU B1093 " -0.016 2.00e-02 2.50e+03 3.25e-02 1.05e+01 pdb=" C GLU B1093 " 0.056 2.00e-02 2.50e+03 pdb=" O GLU B1093 " -0.021 2.00e-02 2.50e+03 pdb=" N HIS B1094 " -0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 435 " -0.007 2.00e-02 2.50e+03 2.17e-02 9.42e+00 pdb=" CG TYR B 435 " 0.046 2.00e-02 2.50e+03 pdb=" CD1 TYR B 435 " -0.033 2.00e-02 2.50e+03 pdb=" CD2 TYR B 435 " -0.008 2.00e-02 2.50e+03 pdb=" CE1 TYR B 435 " 0.008 2.00e-02 2.50e+03 pdb=" CE2 TYR B 435 " -0.018 2.00e-02 2.50e+03 pdb=" CZ TYR B 435 " 0.008 2.00e-02 2.50e+03 pdb=" OH TYR B 435 " 0.004 2.00e-02 2.50e+03 ... (remaining 3375 not shown) Histogram of nonbonded interaction distances: 1.70 - 2.28: 64 2.28 - 2.86: 7020 2.86 - 3.44: 23165 3.44 - 4.02: 36905 4.02 - 4.60: 53699 Nonbonded interactions: 120853 Sorted by model distance: nonbonded pdb=" O SER B1103 " pdb=" CD PRO B1107 " model vdw 1.696 3.100 nonbonded pdb=" O PHE B1121 " pdb=" CB LYS B1129 " model vdw 1.704 3.100 nonbonded pdb=" CB PHE B 443 " pdb=" OD2 ASP B1008 " model vdw 1.745 3.100 nonbonded pdb=" CD1 ILE B1106 " pdb=" CD1 ILE B1179 " model vdw 1.819 3.400 nonbonded pdb=" NE2 HIS A 562 " pdb="FE FE A 701 " model vdw 1.875 2.290 ... (remaining 120848 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 'C' selection = chain 'D' selection = chain 'E' } 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 group one per residue 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: 1.700 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.180 Extract box with map and model: 0.320 Check model and map are aligned: 0.070 Set scattering table: 0.060 Process input model: 22.880 Find NCS groups from input model: 0.250 Set up NCS constraints: 0.040 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:1.240 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.750 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8016 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 : 0.013 0.423 19816 Z= 0.577 Angle : 1.218 49.151 26904 Z= 0.613 Chirality : 0.065 1.931 3014 Planarity : 0.006 0.074 3345 Dihedral : 11.304 75.030 7642 Min Nonbonded Distance : 1.696 Molprobity Statistics. All-atom Clashscore : 39.02 Ramachandran Plot: Outliers : 0.13 % Allowed : 8.62 % Favored : 91.25 % Rotamer: Outliers : 0.94 % Allowed : 2.61 % Favored : 96.45 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -3.78 (0.15), residues: 2332 helix: -2.74 (0.15), residues: 690 sheet: -1.95 (0.21), residues: 514 loop : -2.56 (0.17), residues: 1128 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.002 ARG B 931 TYR 0.046 0.004 TYR B 435 PHE 0.034 0.004 PHE B 524 TRP 0.080 0.006 TRP B 462 HIS 0.023 0.003 HIS B1005 Details of bonding type rmsd covalent geometry : bond 0.01181 (19802) covalent geometry : angle 1.09471 (26886) hydrogen bonds : bond 0.15517 ( 886) hydrogen bonds : angle 10.36870 ( 2390) metal coordination : bond 0.23905 ( 14) metal coordination : angle 20.63037 ( 18) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Evaluate side-chains 613 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 594 time to evaluate : 0.776 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 24 ILE cc_start: 0.8266 (pt) cc_final: 0.8002 (tt) REVERT: E 109 ARG cc_start: 0.7218 (mtm180) cc_final: 0.6460 (mtm-85) REVERT: E 181 LEU cc_start: 0.7589 (mt) cc_final: 0.7219 (tp) REVERT: A 212 LYS cc_start: 0.7513 (OUTLIER) cc_final: 0.4505 (tptt) REVERT: A 262 SER cc_start: 0.6350 (m) cc_final: 0.6078 (t) REVERT: A 418 ASP cc_start: 0.7675 (t70) cc_final: 0.7459 (t0) REVERT: B 111 THR cc_start: 0.8698 (p) cc_final: 0.8305 (t) REVERT: B 149 SER cc_start: 0.7570 (m) cc_final: 0.7212 (p) REVERT: B 332 LYS cc_start: 0.8592 (ttmt) cc_final: 0.8305 (tppt) REVERT: B 552 TRP cc_start: 0.9098 (t60) cc_final: 0.8878 (t60) REVERT: B 705 LYS cc_start: 0.8718 (tttt) cc_final: 0.8358 (tmtt) REVERT: B 772 ASN cc_start: 0.8433 (t160) cc_final: 0.8203 (t0) REVERT: B 776 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7486 (mt-10) REVERT: B 1099 LYS cc_start: 0.8063 (tptp) cc_final: 0.7178 (tptt) REVERT: B 1103 SER cc_start: 0.3333 (OUTLIER) cc_final: 0.2871 (t) REVERT: B 1145 LYS cc_start: 0.5701 (OUTLIER) cc_final: 0.5065 (mmtt) REVERT: C 36 ILE cc_start: 0.7466 (mt) cc_final: 0.7186 (mm) REVERT: C 90 ILE cc_start: 0.8629 (mp) cc_final: 0.7844 (mt) REVERT: C 147 ASP cc_start: 0.7891 (m-30) cc_final: 0.6836 (m-30) REVERT: D 22 ARG cc_start: 0.8468 (mtm-85) cc_final: 0.8196 (mpp80) REVERT: D 45 ARG cc_start: 0.8201 (mpt180) cc_final: 0.7970 (mmt180) REVERT: D 167 ARG cc_start: 0.7552 (OUTLIER) cc_final: 0.7130 (ttm170) REVERT: D 238 ARG cc_start: 0.7604 (pmt-80) cc_final: 0.7285 (pmt-80) REVERT: D 240 ILE cc_start: 0.7935 (mt) cc_final: 0.6882 (mt) outliers start: 19 outliers final: 4 residues processed: 609 average time/residue: 0.1813 time to fit residues: 155.4364 Evaluate side-chains 310 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 302 time to evaluate : 0.719 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 212 LYS Chi-restraints excluded: chain B residue 685 ARG Chi-restraints excluded: chain B residue 1100 ILE Chi-restraints excluded: chain B residue 1103 SER Chi-restraints excluded: chain B residue 1105 LEU Chi-restraints excluded: chain B residue 1106 ILE Chi-restraints excluded: chain B residue 1145 LYS Chi-restraints excluded: chain D residue 167 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 216 optimal weight: 3.9990 chunk 98 optimal weight: 0.8980 chunk 194 optimal weight: 6.9990 chunk 227 optimal weight: 9.9990 chunk 107 optimal weight: 1.9990 chunk 10 optimal weight: 2.9990 chunk 66 optimal weight: 0.9980 chunk 130 optimal weight: 0.9990 chunk 124 optimal weight: 0.8980 chunk 103 optimal weight: 0.4980 chunk 200 optimal weight: 1.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 97 ASN ** E 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 205 GLN ** A 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 362 HIS A 514 HIS A 587 GLN B 180 HIS ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 478 HIS ** B 541 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 579 GLN B 602 ASN ** B 640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 711 HIS B 772 ASN B 811 ASN ** B 948 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1005 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1006 ASN B1094 HIS B1102 ASN B1104 HIS ** C 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 223 ASN ** C 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 52 ASN D 97 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3900 r_free = 0.3900 target = 0.140703 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.105304 restraints weight = 36164.533| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3375 r_free = 0.3375 target = 0.103656 restraints weight = 27319.271| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3385 r_free = 0.3385 target = 0.104568 restraints weight = 24911.995| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.3393 r_free = 0.3393 target = 0.105095 restraints weight = 17941.389| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3399 r_free = 0.3399 target = 0.105541 restraints weight = 16323.686| |-----------------------------------------------------------------------------| r_work (final): 0.3382 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8051 moved from start: 0.3349 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 19816 Z= 0.121 Angle : 0.606 26.425 26904 Z= 0.300 Chirality : 0.056 1.986 3014 Planarity : 0.004 0.054 3345 Dihedral : 12.719 77.012 2913 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 42.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.63 % Favored : 95.37 % Rotamer: Outliers : 2.81 % Allowed : 10.85 % Favored : 86.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.91 (0.17), residues: 2332 helix: -0.41 (0.18), residues: 712 sheet: -1.27 (0.21), residues: 548 loop : -1.79 (0.18), residues: 1072 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG C 246 TYR 0.014 0.001 TYR B 496 PHE 0.015 0.001 PHE A 309 TRP 0.024 0.002 TRP B 274 HIS 0.005 0.001 HIS B1104 Details of bonding type rmsd covalent geometry : bond 0.00252 (19802) covalent geometry : angle 0.58764 (26886) hydrogen bonds : bond 0.03893 ( 886) hydrogen bonds : angle 6.40377 ( 2390) metal coordination : bond 0.01053 ( 14) metal coordination : angle 5.71182 ( 18) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Evaluate side-chains 456 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 399 time to evaluate : 0.822 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 15 GLN cc_start: 0.8635 (mt0) cc_final: 0.8305 (mp10) REVERT: E 228 GLN cc_start: 0.8301 (tt0) cc_final: 0.7997 (tt0) REVERT: A 212 LYS cc_start: 0.7526 (OUTLIER) cc_final: 0.4904 (tptt) REVERT: A 223 ILE cc_start: 0.8310 (OUTLIER) cc_final: 0.7979 (tt) REVERT: A 418 ASP cc_start: 0.7823 (t70) cc_final: 0.7590 (t0) REVERT: B 13 MET cc_start: 0.8132 (ttp) cc_final: 0.7881 (ttm) REVERT: B 34 ASP cc_start: 0.6826 (m-30) cc_final: 0.6458 (m-30) REVERT: B 310 MET cc_start: 0.7889 (ttp) cc_final: 0.7594 (ttp) REVERT: B 332 LYS cc_start: 0.8637 (ttmt) cc_final: 0.8384 (tppt) REVERT: B 552 TRP cc_start: 0.8977 (t60) cc_final: 0.8638 (t60) REVERT: B 705 LYS cc_start: 0.8623 (tttt) cc_final: 0.8412 (tmtt) REVERT: B 772 ASN cc_start: 0.8489 (t0) cc_final: 0.8156 (t0) REVERT: B 776 GLU cc_start: 0.7878 (mt-10) cc_final: 0.7410 (mt-10) REVERT: B 827 ASP cc_start: 0.9028 (p0) cc_final: 0.8794 (p0) REVERT: B 1099 LYS cc_start: 0.8404 (tptp) cc_final: 0.8120 (tptp) REVERT: B 1183 GLU cc_start: 0.8759 (tp30) cc_final: 0.8548 (tp30) REVERT: C 15 GLN cc_start: 0.8361 (mt0) cc_final: 0.7967 (mm-40) REVERT: C 22 ARG cc_start: 0.8594 (ttm110) cc_final: 0.8315 (ttm-80) REVERT: C 38 MET cc_start: 0.7978 (tpt) cc_final: 0.7737 (tpt) REVERT: C 177 VAL cc_start: 0.9147 (t) cc_final: 0.8839 (m) REVERT: D 51 LEU cc_start: 0.8561 (tp) cc_final: 0.8262 (tt) REVERT: D 82 ARG cc_start: 0.9066 (tpm170) cc_final: 0.8658 (tpp-160) REVERT: D 230 GLU cc_start: 0.7636 (OUTLIER) cc_final: 0.6634 (tt0) REVERT: D 238 ARG cc_start: 0.7856 (pmt-80) cc_final: 0.7422 (pmt-80) outliers start: 57 outliers final: 34 residues processed: 430 average time/residue: 0.1696 time to fit residues: 106.6612 Evaluate side-chains 321 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 284 time to evaluate : 0.794 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 8 GLU Chi-restraints excluded: chain E residue 51 LEU Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 216 GLU Chi-restraints excluded: chain E residue 230 GLU Chi-restraints excluded: chain A residue 212 LYS Chi-restraints excluded: chain A residue 220 GLU Chi-restraints excluded: chain A residue 223 ILE Chi-restraints excluded: chain A residue 397 LYS Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 107 LEU Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 258 LYS Chi-restraints excluded: chain B residue 491 GLU Chi-restraints excluded: chain B residue 520 LEU Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 685 ARG Chi-restraints excluded: chain B residue 765 ILE Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 860 VAL Chi-restraints excluded: chain B residue 1000 VAL Chi-restraints excluded: chain B residue 1058 ASP Chi-restraints excluded: chain B residue 1105 LEU Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1202 ILE Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 87 GLU Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 238 ARG Chi-restraints excluded: chain D residue 18 GLU Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 141 ILE Chi-restraints excluded: chain D residue 230 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 8 optimal weight: 9.9990 chunk 1 optimal weight: 8.9990 chunk 92 optimal weight: 6.9990 chunk 54 optimal weight: 0.9990 chunk 142 optimal weight: 7.9990 chunk 124 optimal weight: 1.9990 chunk 199 optimal weight: 9.9990 chunk 134 optimal weight: 9.9990 chunk 118 optimal weight: 1.9990 chunk 71 optimal weight: 6.9990 chunk 174 optimal weight: 6.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 75 HIS ** A 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 205 GLN ** A 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 489 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 451 GLN ** B 640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 948 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 971 ASN ** B1005 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1104 HIS ** C 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3794 r_free = 0.3794 target = 0.132809 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.098032 restraints weight = 36774.125| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3235 r_free = 0.3235 target = 0.095455 restraints weight = 28303.217| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3244 r_free = 0.3244 target = 0.096124 restraints weight = 31558.629| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3257 r_free = 0.3257 target = 0.096896 restraints weight = 20363.502| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3261 r_free = 0.3261 target = 0.097188 restraints weight = 17425.350| |-----------------------------------------------------------------------------| r_work (final): 0.3246 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8223 moved from start: 0.4219 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.057 19816 Z= 0.298 Angle : 0.735 26.646 26904 Z= 0.363 Chirality : 0.058 1.967 3014 Planarity : 0.005 0.046 3345 Dihedral : 12.695 72.538 2900 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 50.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.72 % Favored : 92.28 % Rotamer: Outliers : 4.69 % Allowed : 14.06 % Favored : 81.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.68 (0.17), residues: 2332 helix: -0.32 (0.18), residues: 730 sheet: -0.79 (0.22), residues: 532 loop : -1.82 (0.19), residues: 1070 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B 763 TYR 0.025 0.002 TYR B 420 PHE 0.025 0.002 PHE B 947 TRP 0.020 0.002 TRP B 796 HIS 0.005 0.001 HIS B1005 Details of bonding type rmsd covalent geometry : bond 0.00669 (19802) covalent geometry : angle 0.71914 (26886) hydrogen bonds : bond 0.04352 ( 886) hydrogen bonds : angle 6.13059 ( 2390) metal coordination : bond 0.01120 ( 14) metal coordination : angle 5.87463 ( 18) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Evaluate side-chains 367 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 95 poor density : 272 time to evaluate : 0.796 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 15 GLN cc_start: 0.8699 (mt0) cc_final: 0.8291 (mp10) REVERT: E 143 GLU cc_start: 0.6312 (tp30) cc_final: 0.5778 (tp30) REVERT: E 195 THR cc_start: 0.6155 (m) cc_final: 0.5265 (p) REVERT: E 229 MET cc_start: 0.8381 (ttm) cc_final: 0.7948 (ttp) REVERT: A 212 LYS cc_start: 0.7760 (OUTLIER) cc_final: 0.5194 (tptt) REVERT: A 418 ASP cc_start: 0.7881 (t70) cc_final: 0.7629 (t0) REVERT: B 63 ARG cc_start: 0.8578 (tpt170) cc_final: 0.7706 (tpt170) REVERT: B 310 MET cc_start: 0.8131 (ttp) cc_final: 0.7888 (ttp) REVERT: B 332 LYS cc_start: 0.8717 (ttmt) cc_final: 0.8429 (tppt) REVERT: B 392 LYS cc_start: 0.8163 (OUTLIER) cc_final: 0.7679 (mttt) REVERT: B 552 TRP cc_start: 0.9117 (t60) cc_final: 0.8785 (t60) REVERT: B 663 LYS cc_start: 0.8846 (OUTLIER) cc_final: 0.8540 (mtmm) REVERT: B 772 ASN cc_start: 0.8435 (t0) cc_final: 0.8064 (t0) REVERT: B 776 GLU cc_start: 0.7933 (mt-10) cc_final: 0.7581 (mt-10) REVERT: B 818 ASP cc_start: 0.8021 (p0) cc_final: 0.7768 (p0) REVERT: B 1099 LYS cc_start: 0.8318 (tptp) cc_final: 0.8100 (tptp) REVERT: B 1110 ARG cc_start: 0.8070 (OUTLIER) cc_final: 0.7210 (mmp-170) REVERT: C 22 ARG cc_start: 0.8869 (ttm110) cc_final: 0.7744 (ttm-80) REVERT: C 110 THR cc_start: 0.7940 (m) cc_final: 0.7681 (t) REVERT: C 177 VAL cc_start: 0.9231 (t) cc_final: 0.8997 (m) REVERT: C 206 ASP cc_start: 0.7897 (m-30) cc_final: 0.7597 (m-30) REVERT: D 82 ARG cc_start: 0.9161 (tpm170) cc_final: 0.8897 (tpp-160) outliers start: 95 outliers final: 69 residues processed: 335 average time/residue: 0.1668 time to fit residues: 82.3842 Evaluate side-chains 312 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 73 poor density : 239 time to evaluate : 0.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 8 GLU Chi-restraints excluded: chain E residue 18 GLU Chi-restraints excluded: chain E residue 51 LEU Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 216 GLU Chi-restraints excluded: chain E residue 217 VAL Chi-restraints excluded: chain E residue 230 GLU Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 212 LYS Chi-restraints excluded: chain A residue 220 GLU Chi-restraints excluded: chain A residue 224 ILE Chi-restraints excluded: chain A residue 316 VAL Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 397 LYS Chi-restraints excluded: chain A residue 486 ILE Chi-restraints excluded: chain A residue 503 ASP Chi-restraints excluded: chain A residue 505 VAL Chi-restraints excluded: chain A residue 549 ILE Chi-restraints excluded: chain A residue 572 VAL Chi-restraints excluded: chain B residue 19 ASP Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 51 VAL Chi-restraints excluded: chain B residue 67 LEU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 248 VAL Chi-restraints excluded: chain B residue 258 LYS Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 429 ASP Chi-restraints excluded: chain B residue 518 VAL Chi-restraints excluded: chain B residue 577 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 604 ILE Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 649 ILE Chi-restraints excluded: chain B residue 663 LYS Chi-restraints excluded: chain B residue 685 ARG Chi-restraints excluded: chain B residue 765 ILE Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 831 THR Chi-restraints excluded: chain B residue 852 HIS Chi-restraints excluded: chain B residue 860 VAL Chi-restraints excluded: chain B residue 884 LEU Chi-restraints excluded: chain B residue 909 MET Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 1000 VAL Chi-restraints excluded: chain B residue 1009 ILE Chi-restraints excluded: chain B residue 1021 THR Chi-restraints excluded: chain B residue 1058 ASP Chi-restraints excluded: chain B residue 1105 LEU Chi-restraints excluded: chain B residue 1110 ARG Chi-restraints excluded: chain B residue 1117 THR Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1164 MET Chi-restraints excluded: chain B residue 1179 ILE Chi-restraints excluded: chain B residue 1186 ILE Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 238 ARG Chi-restraints excluded: chain D residue 16 LEU Chi-restraints excluded: chain D residue 18 GLU Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 121 ILE Chi-restraints excluded: chain D residue 136 ILE Chi-restraints excluded: chain D residue 141 ILE Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 194 GLU Chi-restraints excluded: chain D residue 230 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 184 optimal weight: 10.0000 chunk 213 optimal weight: 0.4980 chunk 203 optimal weight: 9.9990 chunk 153 optimal weight: 1.9990 chunk 192 optimal weight: 0.8980 chunk 10 optimal weight: 9.9990 chunk 94 optimal weight: 1.9990 chunk 162 optimal weight: 0.6980 chunk 180 optimal weight: 0.9980 chunk 113 optimal weight: 4.9990 chunk 47 optimal weight: 4.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 489 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 576 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 948 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 971 ASN ** B1005 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3859 r_free = 0.3859 target = 0.137287 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.101689 restraints weight = 36624.120| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3306 r_free = 0.3306 target = 0.099287 restraints weight = 25740.533| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.100191 restraints weight = 28869.707| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.100784 restraints weight = 18957.554| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.101263 restraints weight = 16647.572| |-----------------------------------------------------------------------------| r_work (final): 0.3322 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8143 moved from start: 0.4595 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 19816 Z= 0.110 Angle : 0.551 26.298 26904 Z= 0.267 Chirality : 0.054 1.918 3014 Planarity : 0.003 0.037 3345 Dihedral : 12.451 74.982 2900 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 44.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 2.86 % Allowed : 17.17 % Favored : 79.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.00 (0.17), residues: 2332 helix: 0.56 (0.19), residues: 732 sheet: -0.80 (0.22), residues: 575 loop : -1.43 (0.20), residues: 1025 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG E 109 TYR 0.021 0.001 TYR C 231 PHE 0.011 0.001 PHE D 241 TRP 0.014 0.001 TRP B 365 HIS 0.002 0.001 HIS A 562 Details of bonding type rmsd covalent geometry : bond 0.00237 (19802) covalent geometry : angle 0.53878 (26886) hydrogen bonds : bond 0.03325 ( 886) hydrogen bonds : angle 5.50574 ( 2390) metal coordination : bond 0.00588 ( 14) metal coordination : angle 4.52735 ( 18) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Evaluate side-chains 330 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 272 time to evaluate : 0.578 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 109 ARG cc_start: 0.7673 (mtm110) cc_final: 0.7360 (mtm-85) REVERT: E 143 GLU cc_start: 0.6494 (tp30) cc_final: 0.5827 (tp30) REVERT: E 228 GLN cc_start: 0.8220 (tt0) cc_final: 0.7944 (tt0) REVERT: E 238 ARG cc_start: 0.7609 (pmt-80) cc_final: 0.7048 (ppt170) REVERT: A 212 LYS cc_start: 0.7667 (OUTLIER) cc_final: 0.5184 (tptt) REVERT: A 513 HIS cc_start: 0.5901 (p-80) cc_final: 0.5631 (p-80) REVERT: B 7 MET cc_start: 0.8349 (tpp) cc_final: 0.7963 (mmm) REVERT: B 166 ARG cc_start: 0.6703 (ppt170) cc_final: 0.6482 (ptt90) REVERT: B 310 MET cc_start: 0.8044 (ttp) cc_final: 0.7836 (ttp) REVERT: B 332 LYS cc_start: 0.8654 (ttmt) cc_final: 0.8423 (tppt) REVERT: B 392 LYS cc_start: 0.7998 (OUTLIER) cc_final: 0.7475 (mttt) REVERT: B 663 LYS cc_start: 0.8766 (OUTLIER) cc_final: 0.8403 (mtmm) REVERT: B 772 ASN cc_start: 0.8303 (t0) cc_final: 0.7894 (t0) REVERT: B 776 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7550 (mt-10) REVERT: B 1099 LYS cc_start: 0.8264 (tptp) cc_final: 0.7729 (tptp) REVERT: B 1145 LYS cc_start: 0.5696 (OUTLIER) cc_final: 0.5239 (pptt) REVERT: C 15 GLN cc_start: 0.8427 (mt0) cc_final: 0.7982 (mm-40) REVERT: C 22 ARG cc_start: 0.8830 (ttm110) cc_final: 0.8547 (ttm-80) REVERT: C 110 THR cc_start: 0.7959 (m) cc_final: 0.7681 (t) REVERT: C 177 VAL cc_start: 0.9138 (t) cc_final: 0.8913 (m) REVERT: D 230 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.7044 (tt0) outliers start: 58 outliers final: 38 residues processed: 311 average time/residue: 0.1644 time to fit residues: 75.5945 Evaluate side-chains 282 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 239 time to evaluate : 0.671 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 8 GLU Chi-restraints excluded: chain E residue 18 GLU Chi-restraints excluded: chain E residue 51 LEU Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 216 GLU Chi-restraints excluded: chain E residue 217 VAL Chi-restraints excluded: chain E residue 230 GLU Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 212 LYS Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 486 ILE Chi-restraints excluded: chain B residue 19 ASP Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 258 LYS Chi-restraints excluded: chain B residue 373 ILE Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 491 GLU Chi-restraints excluded: chain B residue 577 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 604 ILE Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 663 LYS Chi-restraints excluded: chain B residue 685 ARG Chi-restraints excluded: chain B residue 728 LEU Chi-restraints excluded: chain B residue 765 ILE Chi-restraints excluded: chain B residue 860 VAL Chi-restraints excluded: chain B residue 909 MET Chi-restraints excluded: chain B residue 1000 VAL Chi-restraints excluded: chain B residue 1047 TYR Chi-restraints excluded: chain B residue 1105 LEU Chi-restraints excluded: chain B residue 1145 LYS Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1179 ILE Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 238 ARG Chi-restraints excluded: chain D residue 16 LEU Chi-restraints excluded: chain D residue 18 GLU Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 141 ILE Chi-restraints excluded: chain D residue 230 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 228 optimal weight: 8.9990 chunk 189 optimal weight: 5.9990 chunk 36 optimal weight: 20.0000 chunk 114 optimal weight: 0.8980 chunk 196 optimal weight: 0.5980 chunk 229 optimal weight: 9.9990 chunk 31 optimal weight: 20.0000 chunk 153 optimal weight: 3.9990 chunk 71 optimal weight: 5.9990 chunk 28 optimal weight: 5.9990 chunk 178 optimal weight: 3.9990 overall best weight: 3.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 489 HIS ** A 576 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 948 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1005 HIS ** C 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3807 r_free = 0.3807 target = 0.133290 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3287 r_free = 0.3287 target = 0.097487 restraints weight = 36917.059| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.094889 restraints weight = 28591.118| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3249 r_free = 0.3249 target = 0.095752 restraints weight = 32068.877| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3260 r_free = 0.3260 target = 0.096483 restraints weight = 20984.440| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3265 r_free = 0.3265 target = 0.096836 restraints weight = 18718.085| |-----------------------------------------------------------------------------| r_work (final): 0.3254 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8237 moved from start: 0.4948 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 19816 Z= 0.240 Angle : 0.664 25.805 26904 Z= 0.324 Chirality : 0.056 1.904 3014 Planarity : 0.004 0.044 3345 Dihedral : 12.551 72.317 2900 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 49.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.89 % Favored : 92.11 % Rotamer: Outliers : 4.64 % Allowed : 16.77 % Favored : 78.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.13 (0.17), residues: 2332 helix: 0.39 (0.19), residues: 733 sheet: -0.75 (0.21), residues: 575 loop : -1.54 (0.20), residues: 1024 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG B 63 TYR 0.020 0.002 TYR B 420 PHE 0.022 0.002 PHE B 947 TRP 0.015 0.002 TRP B 274 HIS 0.006 0.001 HIS B1104 Details of bonding type rmsd covalent geometry : bond 0.00547 (19802) covalent geometry : angle 0.64961 (26886) hydrogen bonds : bond 0.03868 ( 886) hydrogen bonds : angle 5.61162 ( 2390) metal coordination : bond 0.00887 ( 14) metal coordination : angle 5.41568 ( 18) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Evaluate side-chains 340 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 246 time to evaluate : 0.795 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 109 ARG cc_start: 0.7864 (mtm110) cc_final: 0.7527 (mtm-85) REVERT: E 143 GLU cc_start: 0.6931 (tp30) cc_final: 0.6601 (tp30) REVERT: E 238 ARG cc_start: 0.7891 (pmt-80) cc_final: 0.7242 (ppt170) REVERT: A 212 LYS cc_start: 0.7791 (OUTLIER) cc_final: 0.5241 (tptt) REVERT: A 522 GLU cc_start: 0.6685 (OUTLIER) cc_final: 0.5992 (mm-30) REVERT: B 310 MET cc_start: 0.8156 (ttp) cc_final: 0.7942 (ttp) REVERT: B 332 LYS cc_start: 0.8676 (ttmt) cc_final: 0.8409 (tppt) REVERT: B 388 GLU cc_start: 0.8483 (OUTLIER) cc_final: 0.7750 (pt0) REVERT: B 392 LYS cc_start: 0.8162 (OUTLIER) cc_final: 0.7673 (mttt) REVERT: B 663 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8554 (mtmm) REVERT: B 772 ASN cc_start: 0.8362 (t0) cc_final: 0.7913 (t0) REVERT: B 776 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7685 (mt-10) REVERT: B 1145 LYS cc_start: 0.5750 (OUTLIER) cc_final: 0.5441 (pptt) REVERT: C 166 MET cc_start: 0.8328 (mtm) cc_final: 0.7964 (mpp) REVERT: C 177 VAL cc_start: 0.9175 (t) cc_final: 0.8838 (m) REVERT: D 167 ARG cc_start: 0.7251 (mtp85) cc_final: 0.6936 (mtp85) outliers start: 94 outliers final: 74 residues processed: 304 average time/residue: 0.1663 time to fit residues: 73.9928 Evaluate side-chains 311 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 231 time to evaluate : 0.735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 8 GLU Chi-restraints excluded: chain E residue 18 GLU Chi-restraints excluded: chain E residue 51 LEU Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 207 MET Chi-restraints excluded: chain E residue 216 GLU Chi-restraints excluded: chain E residue 230 GLU Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 212 LYS Chi-restraints excluded: chain A residue 220 GLU Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 316 VAL Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 485 VAL Chi-restraints excluded: chain A residue 486 ILE Chi-restraints excluded: chain A residue 503 ASP Chi-restraints excluded: chain A residue 522 GLU Chi-restraints excluded: chain B residue 23 GLU Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 67 LEU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 107 LEU Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 258 LYS Chi-restraints excluded: chain B residue 373 ILE Chi-restraints excluded: chain B residue 388 GLU Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 429 ASP Chi-restraints excluded: chain B residue 459 CYS Chi-restraints excluded: chain B residue 508 LEU Chi-restraints excluded: chain B residue 577 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 604 ILE Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 649 ILE Chi-restraints excluded: chain B residue 663 LYS Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 679 LEU Chi-restraints excluded: chain B residue 685 ARG Chi-restraints excluded: chain B residue 687 ILE Chi-restraints excluded: chain B residue 765 ILE Chi-restraints excluded: chain B residue 784 ASP Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 860 VAL Chi-restraints excluded: chain B residue 884 LEU Chi-restraints excluded: chain B residue 909 MET Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 1000 VAL Chi-restraints excluded: chain B residue 1009 ILE Chi-restraints excluded: chain B residue 1010 VAL Chi-restraints excluded: chain B residue 1047 TYR Chi-restraints excluded: chain B residue 1098 GLU Chi-restraints excluded: chain B residue 1104 HIS Chi-restraints excluded: chain B residue 1105 LEU Chi-restraints excluded: chain B residue 1130 PHE Chi-restraints excluded: chain B residue 1145 LYS Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1164 MET Chi-restraints excluded: chain B residue 1179 ILE Chi-restraints excluded: chain B residue 1186 ILE Chi-restraints excluded: chain B residue 1202 ILE Chi-restraints excluded: chain B residue 1203 VAL Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 238 ARG Chi-restraints excluded: chain D residue 16 LEU Chi-restraints excluded: chain D residue 18 GLU Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain D residue 136 ILE Chi-restraints excluded: chain D residue 141 ILE Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 194 GLU Chi-restraints excluded: chain D residue 218 THR Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 240 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 33 optimal weight: 5.9990 chunk 34 optimal weight: 8.9990 chunk 113 optimal weight: 1.9990 chunk 191 optimal weight: 6.9990 chunk 71 optimal weight: 5.9990 chunk 77 optimal weight: 0.7980 chunk 122 optimal weight: 0.9990 chunk 205 optimal weight: 6.9990 chunk 211 optimal weight: 10.0000 chunk 212 optimal weight: 6.9990 chunk 82 optimal weight: 0.7980 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 576 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 948 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 228 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.134519 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.099339 restraints weight = 36384.954| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.097899 restraints weight = 28172.024| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3312 r_free = 0.3312 target = 0.099319 restraints weight = 24087.176| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.099501 restraints weight = 18415.976| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.099921 restraints weight = 18080.352| |-----------------------------------------------------------------------------| r_work (final): 0.3313 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8168 moved from start: 0.5194 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 19816 Z= 0.168 Angle : 0.586 26.130 26904 Z= 0.283 Chirality : 0.054 1.878 3014 Planarity : 0.003 0.037 3345 Dihedral : 12.493 73.349 2900 Min Nonbonded Distance : 1.938 Molprobity Statistics. All-atom Clashscore : 48.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.05 % Favored : 93.95 % Rotamer: Outliers : 4.14 % Allowed : 18.25 % Favored : 77.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.89 (0.18), residues: 2332 helix: 0.61 (0.19), residues: 745 sheet: -0.60 (0.22), residues: 567 loop : -1.46 (0.20), residues: 1020 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 763 TYR 0.019 0.001 TYR C 231 PHE 0.016 0.001 PHE B 947 TRP 0.017 0.002 TRP B 274 HIS 0.004 0.001 HIS B1104 Details of bonding type rmsd covalent geometry : bond 0.00377 (19802) covalent geometry : angle 0.57180 (26886) hydrogen bonds : bond 0.03399 ( 886) hydrogen bonds : angle 5.35072 ( 2390) metal coordination : bond 0.00705 ( 14) metal coordination : angle 4.90810 ( 18) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Evaluate side-chains 325 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 241 time to evaluate : 0.777 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 238 ARG cc_start: 0.7845 (pmt-80) cc_final: 0.7328 (ppt170) REVERT: A 212 LYS cc_start: 0.7891 (OUTLIER) cc_final: 0.5427 (tptt) REVERT: A 381 ASN cc_start: 0.7444 (m-40) cc_final: 0.6433 (t0) REVERT: A 525 LYS cc_start: 0.7593 (mttt) cc_final: 0.6881 (mmtt) REVERT: B 63 ARG cc_start: 0.8715 (tpt170) cc_final: 0.8345 (tpt170) REVERT: B 114 ILE cc_start: 0.8935 (OUTLIER) cc_final: 0.8505 (mt) REVERT: B 392 LYS cc_start: 0.7988 (OUTLIER) cc_final: 0.7558 (mttt) REVERT: B 663 LYS cc_start: 0.8829 (OUTLIER) cc_final: 0.8478 (mtmm) REVERT: B 772 ASN cc_start: 0.8292 (t0) cc_final: 0.7919 (t0) REVERT: B 776 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7601 (mt-10) REVERT: B 1099 LYS cc_start: 0.8208 (tptp) cc_final: 0.7885 (tptp) REVERT: B 1145 LYS cc_start: 0.5598 (OUTLIER) cc_final: 0.5330 (pptt) REVERT: D 238 ARG cc_start: 0.8092 (pmt-80) cc_final: 0.7887 (ppt170) outliers start: 84 outliers final: 69 residues processed: 295 average time/residue: 0.1672 time to fit residues: 73.1128 Evaluate side-chains 309 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 235 time to evaluate : 0.921 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 8 GLU Chi-restraints excluded: chain E residue 18 GLU Chi-restraints excluded: chain E residue 51 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 110 THR Chi-restraints excluded: chain E residue 217 VAL Chi-restraints excluded: chain E residue 230 GLU Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 212 LYS Chi-restraints excluded: chain A residue 220 GLU Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 316 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 486 ILE Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 549 ILE Chi-restraints excluded: chain A residue 572 VAL Chi-restraints excluded: chain B residue 23 GLU Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 107 LEU Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 258 LYS Chi-restraints excluded: chain B residue 373 ILE Chi-restraints excluded: chain B residue 388 GLU Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 429 ASP Chi-restraints excluded: chain B residue 459 CYS Chi-restraints excluded: chain B residue 577 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 604 ILE Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 649 ILE Chi-restraints excluded: chain B residue 663 LYS Chi-restraints excluded: chain B residue 667 MET Chi-restraints excluded: chain B residue 685 ARG Chi-restraints excluded: chain B residue 704 PHE Chi-restraints excluded: chain B residue 765 ILE Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 860 VAL Chi-restraints excluded: chain B residue 909 MET Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 1000 VAL Chi-restraints excluded: chain B residue 1010 VAL Chi-restraints excluded: chain B residue 1047 TYR Chi-restraints excluded: chain B residue 1098 GLU Chi-restraints excluded: chain B residue 1104 HIS Chi-restraints excluded: chain B residue 1105 LEU Chi-restraints excluded: chain B residue 1130 PHE Chi-restraints excluded: chain B residue 1145 LYS Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1164 MET Chi-restraints excluded: chain B residue 1179 ILE Chi-restraints excluded: chain B residue 1186 ILE Chi-restraints excluded: chain B residue 1189 LEU Chi-restraints excluded: chain B residue 1202 ILE Chi-restraints excluded: chain B residue 1203 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 189 ILE Chi-restraints excluded: chain D residue 16 LEU Chi-restraints excluded: chain D residue 18 GLU Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 141 ILE Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 218 THR Chi-restraints excluded: chain D residue 230 GLU Chi-restraints excluded: chain D residue 240 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 233 optimal weight: 9.9990 chunk 0 optimal weight: 10.0000 chunk 103 optimal weight: 0.8980 chunk 155 optimal weight: 4.9990 chunk 91 optimal weight: 6.9990 chunk 156 optimal weight: 0.8980 chunk 149 optimal weight: 2.9990 chunk 130 optimal weight: 3.9990 chunk 50 optimal weight: 1.9990 chunk 48 optimal weight: 0.6980 chunk 140 optimal weight: 1.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 576 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 948 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3842 r_free = 0.3842 target = 0.135703 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.101015 restraints weight = 36480.741| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.098356 restraints weight = 26993.211| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3310 r_free = 0.3310 target = 0.099343 restraints weight = 22807.630| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.099959 restraints weight = 18511.199| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.100211 restraints weight = 17981.707| |-----------------------------------------------------------------------------| r_work (final): 0.3312 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8172 moved from start: 0.5354 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 19816 Z= 0.121 Angle : 0.546 25.972 26904 Z= 0.262 Chirality : 0.054 1.878 3014 Planarity : 0.003 0.043 3345 Dihedral : 12.414 74.006 2900 Min Nonbonded Distance : 1.954 Molprobity Statistics. All-atom Clashscore : 47.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.39 % Favored : 93.61 % Rotamer: Outliers : 3.85 % Allowed : 18.89 % Favored : 77.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.60 (0.18), residues: 2332 helix: 0.93 (0.19), residues: 747 sheet: -0.51 (0.22), residues: 567 loop : -1.30 (0.20), residues: 1018 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG C 234 TYR 0.018 0.001 TYR C 231 PHE 0.012 0.001 PHE B 947 TRP 0.021 0.001 TRP B 274 HIS 0.003 0.001 HIS B1005 Details of bonding type rmsd covalent geometry : bond 0.00268 (19802) covalent geometry : angle 0.53282 (26886) hydrogen bonds : bond 0.03135 ( 886) hydrogen bonds : angle 5.14329 ( 2390) metal coordination : bond 0.00550 ( 14) metal coordination : angle 4.60929 ( 18) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Evaluate side-chains 332 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 254 time to evaluate : 0.776 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 41 MET cc_start: 0.6878 (ttm) cc_final: 0.6579 (ttt) REVERT: E 73 MET cc_start: 0.8481 (OUTLIER) cc_final: 0.7622 (mtp) REVERT: E 238 ARG cc_start: 0.7778 (pmt-80) cc_final: 0.7257 (ppt170) REVERT: A 212 LYS cc_start: 0.7841 (OUTLIER) cc_final: 0.5451 (tptt) REVERT: A 381 ASN cc_start: 0.7475 (m-40) cc_final: 0.6357 (t0) REVERT: B 7 MET cc_start: 0.8428 (tpp) cc_final: 0.8101 (mmm) REVERT: B 114 ILE cc_start: 0.8930 (OUTLIER) cc_final: 0.8488 (mt) REVERT: B 392 LYS cc_start: 0.7991 (OUTLIER) cc_final: 0.7517 (mttt) REVERT: B 429 ASP cc_start: 0.7920 (OUTLIER) cc_final: 0.7611 (t0) REVERT: B 663 LYS cc_start: 0.8787 (OUTLIER) cc_final: 0.8450 (mtmm) REVERT: B 772 ASN cc_start: 0.8279 (t0) cc_final: 0.7922 (t0) REVERT: B 776 GLU cc_start: 0.7878 (mt-10) cc_final: 0.7567 (mt-10) REVERT: B 1145 LYS cc_start: 0.5501 (OUTLIER) cc_final: 0.5058 (pptt) REVERT: C 104 GLN cc_start: 0.7578 (pm20) cc_final: 0.7182 (tm-30) outliers start: 78 outliers final: 58 residues processed: 303 average time/residue: 0.1669 time to fit residues: 74.6361 Evaluate side-chains 302 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 237 time to evaluate : 0.795 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 8 GLU Chi-restraints excluded: chain E residue 15 GLN Chi-restraints excluded: chain E residue 18 GLU Chi-restraints excluded: chain E residue 51 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 217 VAL Chi-restraints excluded: chain E residue 230 GLU Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 212 LYS Chi-restraints excluded: chain A residue 220 GLU Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 486 ILE Chi-restraints excluded: chain A residue 549 ILE Chi-restraints excluded: chain B residue 23 GLU Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 258 LYS Chi-restraints excluded: chain B residue 373 ILE Chi-restraints excluded: chain B residue 388 GLU Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 429 ASP Chi-restraints excluded: chain B residue 459 CYS Chi-restraints excluded: chain B residue 491 GLU Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 604 ILE Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 649 ILE Chi-restraints excluded: chain B residue 663 LYS Chi-restraints excluded: chain B residue 685 ARG Chi-restraints excluded: chain B residue 704 PHE Chi-restraints excluded: chain B residue 728 LEU Chi-restraints excluded: chain B residue 765 ILE Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 860 VAL Chi-restraints excluded: chain B residue 909 MET Chi-restraints excluded: chain B residue 1000 VAL Chi-restraints excluded: chain B residue 1047 TYR Chi-restraints excluded: chain B residue 1059 ILE Chi-restraints excluded: chain B residue 1098 GLU Chi-restraints excluded: chain B residue 1103 SER Chi-restraints excluded: chain B residue 1145 LYS Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1164 MET Chi-restraints excluded: chain B residue 1179 ILE Chi-restraints excluded: chain B residue 1186 ILE Chi-restraints excluded: chain B residue 1202 ILE Chi-restraints excluded: chain B residue 1203 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 189 ILE Chi-restraints excluded: chain D residue 16 LEU Chi-restraints excluded: chain D residue 18 GLU Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 141 ILE Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 194 GLU Chi-restraints excluded: chain D residue 230 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 155 optimal weight: 4.9990 chunk 188 optimal weight: 0.9980 chunk 52 optimal weight: 8.9990 chunk 176 optimal weight: 0.9990 chunk 228 optimal weight: 6.9990 chunk 83 optimal weight: 3.9990 chunk 9 optimal weight: 0.9990 chunk 85 optimal weight: 0.5980 chunk 31 optimal weight: 1.9990 chunk 144 optimal weight: 0.4980 chunk 198 optimal weight: 0.9990 overall best weight: 0.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 576 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 948 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3862 r_free = 0.3862 target = 0.137212 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3359 r_free = 0.3359 target = 0.101864 restraints weight = 36044.112| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3340 r_free = 0.3340 target = 0.100990 restraints weight = 25078.716| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3351 r_free = 0.3351 target = 0.101727 restraints weight = 22211.114| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3366 r_free = 0.3366 target = 0.102822 restraints weight = 17621.566| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3367 r_free = 0.3367 target = 0.102939 restraints weight = 15998.634| |-----------------------------------------------------------------------------| r_work (final): 0.3359 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8097 moved from start: 0.5528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 19816 Z= 0.095 Angle : 0.524 25.834 26904 Z= 0.251 Chirality : 0.053 1.879 3014 Planarity : 0.003 0.087 3345 Dihedral : 12.245 73.398 2898 Min Nonbonded Distance : 1.975 Molprobity Statistics. All-atom Clashscore : 46.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.72 % Favored : 95.28 % Rotamer: Outliers : 3.21 % Allowed : 19.68 % Favored : 77.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.19 (0.18), residues: 2332 helix: 1.37 (0.20), residues: 739 sheet: -0.35 (0.22), residues: 563 loop : -1.06 (0.21), residues: 1030 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG C 82 TYR 0.019 0.001 TYR C 231 PHE 0.010 0.001 PHE A 329 TRP 0.025 0.001 TRP B 274 HIS 0.002 0.001 HIS B1005 Details of bonding type rmsd covalent geometry : bond 0.00208 (19802) covalent geometry : angle 0.51353 (26886) hydrogen bonds : bond 0.02907 ( 886) hydrogen bonds : angle 4.92359 ( 2390) metal coordination : bond 0.00440 ( 14) metal coordination : angle 4.06924 ( 18) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Evaluate side-chains 330 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 265 time to evaluate : 0.777 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 39 ARG cc_start: 0.7206 (mtp180) cc_final: 0.6949 (ptm160) REVERT: E 73 MET cc_start: 0.8430 (OUTLIER) cc_final: 0.7690 (mtp) REVERT: E 238 ARG cc_start: 0.7699 (pmt-80) cc_final: 0.7256 (ppt170) REVERT: A 212 LYS cc_start: 0.7786 (OUTLIER) cc_final: 0.5460 (tptt) REVERT: A 381 ASN cc_start: 0.7381 (m-40) cc_final: 0.6384 (t0) REVERT: B 7 MET cc_start: 0.8328 (tpp) cc_final: 0.7976 (mmm) REVERT: B 114 ILE cc_start: 0.8903 (OUTLIER) cc_final: 0.8463 (mt) REVERT: B 392 LYS cc_start: 0.7961 (OUTLIER) cc_final: 0.7427 (mttt) REVERT: B 663 LYS cc_start: 0.8765 (OUTLIER) cc_final: 0.8406 (mttp) REVERT: B 772 ASN cc_start: 0.8301 (t0) cc_final: 0.7898 (t0) REVERT: B 776 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7556 (mt-10) REVERT: B 1082 LEU cc_start: 0.8800 (tt) cc_final: 0.8554 (mt) REVERT: B 1099 LYS cc_start: 0.8216 (tptp) cc_final: 0.7597 (tptp) REVERT: B 1145 LYS cc_start: 0.5367 (OUTLIER) cc_final: 0.4858 (pptt) REVERT: B 1181 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7395 (tm) REVERT: C 15 GLN cc_start: 0.8394 (mt0) cc_final: 0.7999 (mm-40) REVERT: C 104 GLN cc_start: 0.7505 (pm20) cc_final: 0.7146 (tm-30) outliers start: 65 outliers final: 48 residues processed: 305 average time/residue: 0.1689 time to fit residues: 76.4039 Evaluate side-chains 300 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 245 time to evaluate : 0.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 8 GLU Chi-restraints excluded: chain E residue 15 GLN Chi-restraints excluded: chain E residue 51 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 230 GLU Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 212 LYS Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 485 VAL Chi-restraints excluded: chain A residue 486 ILE Chi-restraints excluded: chain A residue 549 ILE Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 159 VAL Chi-restraints excluded: chain B residue 258 LYS Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 459 CYS Chi-restraints excluded: chain B residue 491 GLU Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 604 ILE Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 663 LYS Chi-restraints excluded: chain B residue 685 ARG Chi-restraints excluded: chain B residue 704 PHE Chi-restraints excluded: chain B residue 728 LEU Chi-restraints excluded: chain B residue 765 ILE Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 860 VAL Chi-restraints excluded: chain B residue 909 MET Chi-restraints excluded: chain B residue 1000 VAL Chi-restraints excluded: chain B residue 1047 TYR Chi-restraints excluded: chain B residue 1059 ILE Chi-restraints excluded: chain B residue 1098 GLU Chi-restraints excluded: chain B residue 1103 SER Chi-restraints excluded: chain B residue 1130 PHE Chi-restraints excluded: chain B residue 1145 LYS Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1164 MET Chi-restraints excluded: chain B residue 1181 LEU Chi-restraints excluded: chain B residue 1186 ILE Chi-restraints excluded: chain B residue 1202 ILE Chi-restraints excluded: chain B residue 1203 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 189 ILE Chi-restraints excluded: chain D residue 16 LEU Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 141 ILE Chi-restraints excluded: chain D residue 194 GLU Chi-restraints excluded: chain D residue 218 THR Chi-restraints excluded: chain D residue 230 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 147 optimal weight: 0.1980 chunk 229 optimal weight: 3.9990 chunk 146 optimal weight: 1.9990 chunk 72 optimal weight: 1.9990 chunk 201 optimal weight: 8.9990 chunk 75 optimal weight: 3.9990 chunk 106 optimal weight: 3.9990 chunk 33 optimal weight: 9.9990 chunk 74 optimal weight: 0.2980 chunk 83 optimal weight: 6.9990 chunk 0 optimal weight: 20.0000 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 576 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 948 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3840 r_free = 0.3840 target = 0.135534 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.100672 restraints weight = 36267.586| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.099785 restraints weight = 29129.283| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.100337 restraints weight = 33864.412| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.101515 restraints weight = 21234.901| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3347 r_free = 0.3347 target = 0.101906 restraints weight = 18200.562| |-----------------------------------------------------------------------------| r_work (final): 0.3339 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8131 moved from start: 0.5621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 19816 Z= 0.144 Angle : 0.559 26.223 26904 Z= 0.269 Chirality : 0.054 1.866 3014 Planarity : 0.003 0.068 3345 Dihedral : 12.241 70.786 2898 Min Nonbonded Distance : 1.909 Molprobity Statistics. All-atom Clashscore : 48.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.52 % Favored : 93.48 % Rotamer: Outliers : 3.11 % Allowed : 19.49 % Favored : 77.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.30 (0.18), residues: 2332 helix: 1.17 (0.20), residues: 751 sheet: -0.31 (0.22), residues: 570 loop : -1.13 (0.21), residues: 1011 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG C 82 TYR 0.019 0.001 TYR C 231 PHE 0.015 0.001 PHE B 947 TRP 0.023 0.001 TRP B 274 HIS 0.004 0.001 HIS B1005 Details of bonding type rmsd covalent geometry : bond 0.00323 (19802) covalent geometry : angle 0.54718 (26886) hydrogen bonds : bond 0.03120 ( 886) hydrogen bonds : angle 4.96226 ( 2390) metal coordination : bond 0.00559 ( 14) metal coordination : angle 4.41937 ( 18) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Evaluate side-chains 302 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 239 time to evaluate : 0.764 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 73 MET cc_start: 0.8431 (OUTLIER) cc_final: 0.7638 (mtp) REVERT: E 238 ARG cc_start: 0.7706 (pmt-80) cc_final: 0.7332 (ppt170) REVERT: A 212 LYS cc_start: 0.7774 (OUTLIER) cc_final: 0.5461 (tptt) REVERT: A 381 ASN cc_start: 0.7494 (m-40) cc_final: 0.6406 (t0) REVERT: B 7 MET cc_start: 0.8442 (tpp) cc_final: 0.8103 (mmm) REVERT: B 114 ILE cc_start: 0.8937 (OUTLIER) cc_final: 0.8507 (mt) REVERT: B 392 LYS cc_start: 0.7923 (OUTLIER) cc_final: 0.7471 (mttt) REVERT: B 429 ASP cc_start: 0.7877 (OUTLIER) cc_final: 0.7663 (t0) REVERT: B 663 LYS cc_start: 0.8823 (OUTLIER) cc_final: 0.8511 (mttm) REVERT: B 772 ASN cc_start: 0.8294 (t0) cc_final: 0.7935 (t0) REVERT: B 776 GLU cc_start: 0.7867 (mt-10) cc_final: 0.7559 (mt-10) REVERT: B 1145 LYS cc_start: 0.5358 (OUTLIER) cc_final: 0.4812 (pptt) REVERT: B 1181 LEU cc_start: 0.8312 (OUTLIER) cc_final: 0.7558 (tm) outliers start: 63 outliers final: 51 residues processed: 282 average time/residue: 0.1641 time to fit residues: 68.6328 Evaluate side-chains 292 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 233 time to evaluate : 0.766 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 8 GLU Chi-restraints excluded: chain E residue 15 GLN Chi-restraints excluded: chain E residue 51 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 217 VAL Chi-restraints excluded: chain E residue 230 GLU Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 212 LYS Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 485 VAL Chi-restraints excluded: chain A residue 486 ILE Chi-restraints excluded: chain A residue 549 ILE Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 258 LYS Chi-restraints excluded: chain B residue 373 ILE Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 429 ASP Chi-restraints excluded: chain B residue 459 CYS Chi-restraints excluded: chain B residue 491 GLU Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 604 ILE Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 649 ILE Chi-restraints excluded: chain B residue 663 LYS Chi-restraints excluded: chain B residue 685 ARG Chi-restraints excluded: chain B residue 704 PHE Chi-restraints excluded: chain B residue 728 LEU Chi-restraints excluded: chain B residue 765 ILE Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 860 VAL Chi-restraints excluded: chain B residue 884 LEU Chi-restraints excluded: chain B residue 909 MET Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 1000 VAL Chi-restraints excluded: chain B residue 1010 VAL Chi-restraints excluded: chain B residue 1047 TYR Chi-restraints excluded: chain B residue 1103 SER Chi-restraints excluded: chain B residue 1130 PHE Chi-restraints excluded: chain B residue 1145 LYS Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1164 MET Chi-restraints excluded: chain B residue 1181 LEU Chi-restraints excluded: chain B residue 1186 ILE Chi-restraints excluded: chain B residue 1202 ILE Chi-restraints excluded: chain B residue 1203 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 189 ILE Chi-restraints excluded: chain D residue 16 LEU Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 141 ILE Chi-restraints excluded: chain D residue 194 GLU Chi-restraints excluded: chain D residue 218 THR Chi-restraints excluded: chain D residue 230 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 151 optimal weight: 1.9990 chunk 165 optimal weight: 0.5980 chunk 33 optimal weight: 5.9990 chunk 185 optimal weight: 4.9990 chunk 208 optimal weight: 10.0000 chunk 92 optimal weight: 2.9990 chunk 154 optimal weight: 0.5980 chunk 149 optimal weight: 5.9990 chunk 153 optimal weight: 0.7980 chunk 230 optimal weight: 6.9990 chunk 131 optimal weight: 4.9990 overall best weight: 1.3984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 576 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 948 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3850 r_free = 0.3850 target = 0.136272 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3371 r_free = 0.3371 target = 0.102429 restraints weight = 36358.724| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3323 r_free = 0.3323 target = 0.100330 restraints weight = 30373.631| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3323 r_free = 0.3323 target = 0.100465 restraints weight = 38052.153| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3341 r_free = 0.3341 target = 0.101680 restraints weight = 23636.136| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.102040 restraints weight = 19345.715| |-----------------------------------------------------------------------------| r_work (final): 0.3334 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8144 moved from start: 0.5740 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 19816 Z= 0.125 Angle : 0.550 26.115 26904 Z= 0.264 Chirality : 0.054 1.867 3014 Planarity : 0.003 0.063 3345 Dihedral : 12.166 70.234 2898 Min Nonbonded Distance : 1.943 Molprobity Statistics. All-atom Clashscore : 48.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.49 % Favored : 94.51 % Rotamer: Outliers : 3.01 % Allowed : 19.78 % Favored : 77.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.18 (0.18), residues: 2332 helix: 1.27 (0.20), residues: 746 sheet: -0.23 (0.22), residues: 570 loop : -1.07 (0.21), residues: 1016 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG C 82 TYR 0.019 0.001 TYR C 231 PHE 0.012 0.001 PHE B 947 TRP 0.024 0.001 TRP B 274 HIS 0.003 0.001 HIS B1104 Details of bonding type rmsd covalent geometry : bond 0.00280 (19802) covalent geometry : angle 0.53890 (26886) hydrogen bonds : bond 0.02990 ( 886) hydrogen bonds : angle 4.88115 ( 2390) metal coordination : bond 0.00522 ( 14) metal coordination : angle 4.23253 ( 18) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4664 Ramachandran restraints generated. 2332 Oldfield, 0 Emsley, 2332 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue VAL 118 is missing expected H atoms. Skipping. Residue ILE 121 is missing expected H atoms. Skipping. Residue VAL 123 is missing expected H atoms. Skipping. Residue LEU 125 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Evaluate side-chains 304 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 243 time to evaluate : 0.763 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 73 MET cc_start: 0.8430 (OUTLIER) cc_final: 0.7619 (mtp) REVERT: E 225 MET cc_start: 0.7417 (ptp) cc_final: 0.7140 (ptp) REVERT: E 238 ARG cc_start: 0.7644 (pmt-80) cc_final: 0.7287 (ppt170) REVERT: A 212 LYS cc_start: 0.7801 (OUTLIER) cc_final: 0.5602 (tptt) REVERT: A 381 ASN cc_start: 0.7385 (m-40) cc_final: 0.6341 (t0) REVERT: B 7 MET cc_start: 0.8384 (tpp) cc_final: 0.8081 (mmm) REVERT: B 114 ILE cc_start: 0.8902 (OUTLIER) cc_final: 0.8455 (mt) REVERT: B 392 LYS cc_start: 0.7820 (OUTLIER) cc_final: 0.7356 (mttt) REVERT: B 663 LYS cc_start: 0.8804 (OUTLIER) cc_final: 0.8484 (mttp) REVERT: B 772 ASN cc_start: 0.8184 (t0) cc_final: 0.7857 (t0) REVERT: B 776 GLU cc_start: 0.7796 (mt-10) cc_final: 0.7505 (mt-10) REVERT: B 1145 LYS cc_start: 0.5455 (OUTLIER) cc_final: 0.4938 (pptt) REVERT: B 1181 LEU cc_start: 0.8309 (OUTLIER) cc_final: 0.7545 (tm) outliers start: 61 outliers final: 52 residues processed: 284 average time/residue: 0.1603 time to fit residues: 67.4293 Evaluate side-chains 299 residues out of total 2028 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 240 time to evaluate : 0.729 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 8 GLU Chi-restraints excluded: chain E residue 15 GLN Chi-restraints excluded: chain E residue 51 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 217 VAL Chi-restraints excluded: chain E residue 230 GLU Chi-restraints excluded: chain A residue 206 VAL Chi-restraints excluded: chain A residue 212 LYS Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 443 THR Chi-restraints excluded: chain A residue 485 VAL Chi-restraints excluded: chain A residue 486 ILE Chi-restraints excluded: chain A residue 549 ILE Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 258 LYS Chi-restraints excluded: chain B residue 373 ILE Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 459 CYS Chi-restraints excluded: chain B residue 491 GLU Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 604 ILE Chi-restraints excluded: chain B residue 642 ILE Chi-restraints excluded: chain B residue 649 ILE Chi-restraints excluded: chain B residue 663 LYS Chi-restraints excluded: chain B residue 685 ARG Chi-restraints excluded: chain B residue 704 PHE Chi-restraints excluded: chain B residue 728 LEU Chi-restraints excluded: chain B residue 765 ILE Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 860 VAL Chi-restraints excluded: chain B residue 884 LEU Chi-restraints excluded: chain B residue 909 MET Chi-restraints excluded: chain B residue 917 VAL Chi-restraints excluded: chain B residue 1000 VAL Chi-restraints excluded: chain B residue 1010 VAL Chi-restraints excluded: chain B residue 1047 TYR Chi-restraints excluded: chain B residue 1103 SER Chi-restraints excluded: chain B residue 1130 PHE Chi-restraints excluded: chain B residue 1145 LYS Chi-restraints excluded: chain B residue 1150 VAL Chi-restraints excluded: chain B residue 1159 LEU Chi-restraints excluded: chain B residue 1164 MET Chi-restraints excluded: chain B residue 1181 LEU Chi-restraints excluded: chain B residue 1186 ILE Chi-restraints excluded: chain B residue 1202 ILE Chi-restraints excluded: chain B residue 1203 VAL Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 56 SER Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 189 ILE Chi-restraints excluded: chain D residue 16 LEU Chi-restraints excluded: chain D residue 21 SER Chi-restraints excluded: chain D residue 141 ILE Chi-restraints excluded: chain D residue 194 GLU Chi-restraints excluded: chain D residue 218 THR Chi-restraints excluded: chain D residue 230 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 234 random chunks: chunk 223 optimal weight: 10.0000 chunk 196 optimal weight: 6.9990 chunk 12 optimal weight: 4.9990 chunk 16 optimal weight: 8.9990 chunk 106 optimal weight: 0.7980 chunk 213 optimal weight: 8.9990 chunk 86 optimal weight: 10.0000 chunk 40 optimal weight: 7.9990 chunk 0 optimal weight: 20.0000 chunk 151 optimal weight: 0.9980 chunk 92 optimal weight: 0.0980 overall best weight: 2.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 576 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 640 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 948 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3814 r_free = 0.3814 target = 0.133589 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3312 r_free = 0.3312 target = 0.098758 restraints weight = 36758.420| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3279 r_free = 0.3279 target = 0.097437 restraints weight = 28927.962| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3283 r_free = 0.3283 target = 0.097895 restraints weight = 33946.225| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.098854 restraints weight = 20528.925| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.099750 restraints weight = 17431.019| |-----------------------------------------------------------------------------| r_work (final): 0.3299 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8184 moved from start: 0.5802 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 19816 Z= 0.211 Angle : 0.629 26.720 26904 Z= 0.305 Chirality : 0.055 1.847 3014 Planarity : 0.004 0.061 3345 Dihedral : 12.279 67.655 2898 Min Nonbonded Distance : 1.885 Molprobity Statistics. All-atom Clashscore : 52.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.59 % Favored : 92.41 % Rotamer: Outliers : 3.35 % Allowed : 19.54 % Favored : 77.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.55 (0.18), residues: 2332 helix: 0.86 (0.19), residues: 743 sheet: -0.36 (0.22), residues: 579 loop : -1.25 (0.20), residues: 1010 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG E 39 TYR 0.019 0.001 TYR B 420 PHE 0.020 0.001 PHE B 947 TRP 0.023 0.002 TRP B 274 HIS 0.005 0.001 HIS B1104 Details of bonding type rmsd covalent geometry : bond 0.00479 (19802) covalent geometry : angle 0.61508 (26886) hydrogen bonds : bond 0.03532 ( 886) hydrogen bonds : angle 5.15077 ( 2390) metal coordination : bond 0.00780 ( 14) metal coordination : angle 5.17066 ( 18) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3049.18 seconds wall clock time: 54 minutes 10.63 seconds (3250.63 seconds total)