Starting phenix.real_space_refine on Thu Mar 5 13:42:34 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7xyb_33516/03_2026/7xyb_33516.cif Found real_map, /net/cci-nas-00/data/ceres_data/7xyb_33516/03_2026/7xyb_33516.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7xyb_33516/03_2026/7xyb_33516.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7xyb_33516/03_2026/7xyb_33516.map" model { file = "/net/cci-nas-00/data/ceres_data/7xyb_33516/03_2026/7xyb_33516.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7xyb_33516/03_2026/7xyb_33516.cif" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.002 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 65 5.49 5 Mg 1 5.21 5 S 66 5.16 5 C 13839 2.51 5 N 4180 2.21 5 O 4374 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 46 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: 22525 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 1583 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1583 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PTRANS': 6, 'TRANS': 208} Chain breaks: 1 Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 85 Unresolved non-hydrogen dihedrals: 49 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 7, 'ASP:plan': 3, 'ASN:plan1': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "B" Number of atoms: 1506 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1506 Classifications: {'peptide': 209} Incomplete info: {'truncation_to_alanine': 28} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain breaks: 3 Unresolved non-hydrogen bonds: 123 Unresolved non-hydrogen angles: 155 Unresolved non-hydrogen dihedrals: 99 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLU:plan': 8, 'HIS:plan': 4, 'ASP:plan': 4, 'GLN:plan1': 1, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 92 Chain: "C" Number of atoms: 7672 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1190, 7672 Classifications: {'peptide': 1190} Incomplete info: {'truncation_to_alanine': 445} Link IDs: {'PTRANS': 49, 'TRANS': 1140} Chain breaks: 3 Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 1682 Unresolved non-hydrogen angles: 2143 Unresolved non-hydrogen dihedrals: 1339 Unresolved non-hydrogen chiralities: 161 Planarities with less than four sites: {'ASP:plan': 47, 'GLU:plan': 63, 'GLN:plan1': 19, 'PHE:plan': 18, 'ARG:plan': 38, 'TYR:plan': 14, 'ASN:plan1': 21, 'HIS:plan': 7, 'TRP:plan': 2} Unresolved non-hydrogen planarities: 970 Chain: "D" Number of atoms: 9118 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1338, 9118 Classifications: {'peptide': 1338} Incomplete info: {'truncation_to_alanine': 293} Link IDs: {'PTRANS': 60, 'TRANS': 1277} Chain breaks: 2 Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 1315 Unresolved non-hydrogen angles: 1673 Unresolved non-hydrogen dihedrals: 1055 Unresolved non-hydrogen chiralities: 108 Planarities with less than four sites: {'GLU:plan': 58, 'ASN:plan1': 15, 'TYR:plan': 7, 'ARG:plan': 29, 'PHE:plan': 15, 'ASP:plan': 45, 'HIS:plan': 8, 'GLN:plan1': 12, 'TRP:plan': 3} Unresolved non-hydrogen planarities: 767 Chain: "E" Number of atoms: 460 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 460 Classifications: {'peptide': 67} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 2, 'TRANS': 64} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 82 Unresolved non-hydrogen dihedrals: 43 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 4, 'ASP:plan': 4, 'ASN:plan1': 2, 'GLN:plan1': 2} Unresolved non-hydrogen planarities: 45 Chain: "G" Number of atoms: 833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 833 Classifications: {'peptide': 168} Incomplete info: {'truncation_to_alanine': 138} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 157} Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 557 Unresolved non-hydrogen angles: 707 Unresolved non-hydrogen dihedrals: 475 Unresolved non-hydrogen chiralities: 40 Planarities with less than four sites: {'GLU:plan': 14, 'GLN:plan1': 10, 'TYR:plan': 1, 'TRP:plan': 5, 'PHE:plan': 7, 'ARG:plan': 23, 'ASP:plan': 5, 'HIS:plan': 3} Unresolved non-hydrogen planarities: 335 Chain: "R" Number of atoms: 310 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 310 Classifications: {'RNA': 14} Modifications used: {'rna2p_pur': 2, 'rna2p_pyr': 1, 'rna3p_pur': 9, 'rna3p_pyr': 2} Link IDs: {'rna2p': 3, 'rna3p': 10} Chain: "N" Number of atoms: 500 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 500 Classifications: {'DNA': 24} Link IDs: {'rna3p': 23} Chain breaks: 1 Chain: "T" Number of atoms: 542 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 542 Classifications: {'DNA': 27} Link IDs: {'rna3p': 26} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.54, per 1000 atoms: 0.25 Number of scatterers: 22525 At special positions: 0 Unit cell: (142.29, 127.41, 147.87, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 66 16.00 P 65 15.00 Mg 1 11.99 O 4374 8.00 N 4180 7.00 C 13839 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS D 888 " - pdb=" SG CYS D 895 " distance=2.24 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: 2.16 Conformation dependent library (CDL) restraints added in 946.1 milliseconds 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5886 Finding SS restraints... Secondary structure from input PDB file: 108 helices and 47 sheets defined 41.0% alpha, 14.5% beta 25 base pairs and 38 stacking pairs defined. Time for finding SS restraints: 3.39 Creating SS restraints... Processing helix chain 'A' and resid 34 through 50 removed outlier: 4.426A pdb=" N THR A 38 " --> pdb=" O GLY A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 87 removed outlier: 3.517A pdb=" N GLY A 87 " --> pdb=" O LEU A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 115 Processing helix chain 'A' and resid 211 through 229 Processing helix chain 'B' and resid 34 through 50 removed outlier: 3.924A pdb=" N THR B 38 " --> pdb=" O GLY B 34 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 87 removed outlier: 3.701A pdb=" N GLY B 87 " --> pdb=" O LEU B 83 " (cutoff:3.500A) Processing helix chain 'B' and resid 113 through 115 No H-bonds generated for 'chain 'B' and resid 113 through 115' Processing helix chain 'B' and resid 153 through 157 Processing helix chain 'B' and resid 211 through 228 removed outlier: 3.782A pdb=" N LEU B 227 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing helix chain 'C' and resid 6 through 10 Processing helix chain 'C' and resid 28 through 40 removed outlier: 3.941A pdb=" N SER C 34 " --> pdb=" O ILE C 30 " (cutoff:3.500A) Processing helix chain 'C' and resid 52 through 60 Processing helix chain 'C' and resid 85 through 93 Processing helix chain 'C' and resid 166 through 170 removed outlier: 3.860A pdb=" N HIS C 169 " --> pdb=" O GLY C 166 " (cutoff:3.500A) Processing helix chain 'C' and resid 210 through 218 Processing helix chain 'C' and resid 222 through 229 Processing helix chain 'C' and resid 350 through 357 Processing helix chain 'C' and resid 363 through 376 Processing helix chain 'C' and resid 382 through 396 removed outlier: 3.960A pdb=" N SER C 396 " --> pdb=" O ASN C 392 " (cutoff:3.500A) Processing helix chain 'C' and resid 403 through 415 Processing helix chain 'C' and resid 428 through 442 Processing helix chain 'C' and resid 460 through 484 removed outlier: 3.584A pdb=" N MET C 464 " --> pdb=" O CYS C 460 " (cutoff:3.500A) Processing helix chain 'C' and resid 493 through 498 removed outlier: 3.537A pdb=" N ILE C 498 " --> pdb=" O PRO C 494 " (cutoff:3.500A) Processing helix chain 'C' and resid 500 through 514 Processing helix chain 'C' and resid 524 through 533 removed outlier: 3.549A pdb=" N GLU C 528 " --> pdb=" O ASN C 524 " (cutoff:3.500A) Processing helix chain 'C' and resid 544 through 548 removed outlier: 3.945A pdb=" N ALA C 548 " --> pdb=" O ARG C 545 " (cutoff:3.500A) Processing helix chain 'C' and resid 556 through 560 Processing helix chain 'C' and resid 614 through 617 removed outlier: 3.565A pdb=" N ALA C 617 " --> pdb=" O ILE C 614 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 614 through 617' Processing helix chain 'C' and resid 661 through 665 removed outlier: 3.644A pdb=" N VAL C 665 " --> pdb=" O PRO C 662 " (cutoff:3.500A) Processing helix chain 'C' and resid 667 through 672 Processing helix chain 'C' and resid 675 through 679 Processing helix chain 'C' and resid 680 through 692 Processing helix chain 'C' and resid 708 through 717 removed outlier: 4.504A pdb=" N ASN C 712 " --> pdb=" O GLY C 708 " (cutoff:3.500A) Processing helix chain 'C' and resid 825 through 831 Processing helix chain 'C' and resid 863 through 870 removed outlier: 3.525A pdb=" N LEU C 867 " --> pdb=" O GLY C 863 " (cutoff:3.500A) Processing helix chain 'C' and resid 947 through 984 Processing helix chain 'C' and resid 1021 through 1055 removed outlier: 3.646A pdb=" N GLN C1055 " --> pdb=" O ARG C1051 " (cutoff:3.500A) Processing helix chain 'C' and resid 1118 through 1123 removed outlier: 4.370A pdb=" N SER C1122 " --> pdb=" O LEU C1118 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG C1123 " --> pdb=" O GLY C1119 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1118 through 1123' Processing helix chain 'C' and resid 1126 through 1151 Processing helix chain 'C' and resid 1154 through 1167 removed outlier: 3.529A pdb=" N LEU C1158 " --> pdb=" O LYS C1154 " (cutoff:3.500A) Processing helix chain 'C' and resid 1179 through 1192 removed outlier: 3.883A pdb=" N LEU C1185 " --> pdb=" O ASP C1181 " (cutoff:3.500A) Processing helix chain 'C' and resid 1206 through 1217 Processing helix chain 'C' and resid 1253 through 1257 removed outlier: 3.502A pdb=" N ASP C1256 " --> pdb=" O LEU C1253 " (cutoff:3.500A) Processing helix chain 'C' and resid 1286 through 1296 Processing helix chain 'C' and resid 1299 through 1308 Processing helix chain 'C' and resid 1312 through 1325 removed outlier: 3.952A pdb=" N THR C1317 " --> pdb=" O VAL C1313 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LYS C1318 " --> pdb=" O ASN C1314 " (cutoff:3.500A) Processing helix chain 'C' and resid 1335 through 1348 removed outlier: 3.581A pdb=" N ASN C1339 " --> pdb=" O PRO C1335 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 33 Processing helix chain 'D' and resid 94 through 100 Processing helix chain 'D' and resid 114 through 119 Processing helix chain 'D' and resid 122 through 129 Processing helix chain 'D' and resid 131 through 140 removed outlier: 3.895A pdb=" N ILE D 135 " --> pdb=" O THR D 131 " (cutoff:3.500A) Processing helix chain 'D' and resid 161 through 173 Processing helix chain 'D' and resid 181 through 190 Processing helix chain 'D' and resid 193 through 208 Proline residue: D 206 - end of helix Processing helix chain 'D' and resid 210 through 231 Processing helix chain 'D' and resid 233 through 238 removed outlier: 3.710A pdb=" N VAL D 238 " --> pdb=" O GLU D 235 " (cutoff:3.500A) Processing helix chain 'D' and resid 246 through 250 Processing helix chain 'D' and resid 263 through 284 removed outlier: 3.525A pdb=" N ASP D 267 " --> pdb=" O SER D 263 " (cutoff:3.500A) Processing helix chain 'D' and resid 288 through 308 Processing helix chain 'D' and resid 326 through 333 Processing helix chain 'D' and resid 370 through 377 Processing helix chain 'D' and resid 377 through 389 Processing helix chain 'D' and resid 393 through 404 Processing helix chain 'D' and resid 405 through 418 removed outlier: 3.900A pdb=" N TRP D 409 " --> pdb=" O LEU D 405 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ASP D 410 " --> pdb=" O PRO D 406 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL D 411 " --> pdb=" O GLU D 407 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLU D 418 " --> pdb=" O GLU D 414 " (cutoff:3.500A) Processing helix chain 'D' and resid 430 through 432 No H-bonds generated for 'chain 'D' and resid 430 through 432' Processing helix chain 'D' and resid 450 through 452 No H-bonds generated for 'chain 'D' and resid 450 through 452' Processing helix chain 'D' and resid 453 through 458 Processing helix chain 'D' and resid 473 through 484 Processing helix chain 'D' and resid 503 through 514 Processing helix chain 'D' and resid 529 through 539 Processing helix chain 'D' and resid 574 through 581 removed outlier: 3.730A pdb=" N GLN D 581 " --> pdb=" O ALA D 577 " (cutoff:3.500A) Processing helix chain 'D' and resid 588 through 593 Processing helix chain 'D' and resid 597 through 612 Processing helix chain 'D' and resid 614 through 635 Processing helix chain 'D' and resid 648 through 670 removed outlier: 4.295A pdb=" N ARG D 652 " --> pdb=" O ASP D 648 " (cutoff:3.500A) Processing helix chain 'D' and resid 674 through 703 Processing helix chain 'D' and resid 720 through 728 Processing helix chain 'D' and resid 733 through 742 Processing helix chain 'D' and resid 768 through 804 removed outlier: 3.865A pdb=" N ALA D 787 " --> pdb=" O LEU D 783 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LEU D 788 " --> pdb=" O ALA D 784 " (cutoff:3.500A) Processing helix chain 'D' and resid 834 through 840 Processing helix chain 'D' and resid 865 through 875 Processing helix chain 'D' and resid 914 through 925 Processing helix chain 'D' and resid 926 through 930 Processing helix chain 'D' and resid 1051 through 1055 removed outlier: 3.653A pdb=" N THR D1054 " --> pdb=" O ASP D1051 " (cutoff:3.500A) Processing helix chain 'D' and resid 1137 through 1147 Processing helix chain 'D' and resid 1216 through 1224 removed outlier: 3.837A pdb=" N ILE D1220 " --> pdb=" O ASN D1216 " (cutoff:3.500A) Processing helix chain 'D' and resid 1226 through 1244 removed outlier: 3.560A pdb=" N VAL D1240 " --> pdb=" O GLU D1236 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN D1244 " --> pdb=" O VAL D1240 " (cutoff:3.500A) Processing helix chain 'D' and resid 1249 through 1261 removed outlier: 4.308A pdb=" N ILE D1253 " --> pdb=" O ASN D1249 " (cutoff:3.500A) Processing helix chain 'D' and resid 1280 through 1292 removed outlier: 3.506A pdb=" N LEU D1292 " --> pdb=" O GLU D1288 " (cutoff:3.500A) Processing helix chain 'D' and resid 1308 through 1315 Processing helix chain 'D' and resid 1318 through 1324 removed outlier: 3.991A pdb=" N ALA D1322 " --> pdb=" O SER D1318 " (cutoff:3.500A) Processing helix chain 'D' and resid 1327 through 1339 Processing helix chain 'D' and resid 1346 through 1354 removed outlier: 3.517A pdb=" N ASN D1350 " --> pdb=" O GLY D1346 " (cutoff:3.500A) Processing helix chain 'D' and resid 1359 through 1361 No H-bonds generated for 'chain 'D' and resid 1359 through 1361' Processing helix chain 'D' and resid 1362 through 1375 Processing helix chain 'E' and resid 7 through 14 Processing helix chain 'E' and resid 17 through 32 Processing helix chain 'E' and resid 45 through 56 Processing helix chain 'E' and resid 60 through 68 Processing helix chain 'G' and resid 5 through 18 Processing helix chain 'G' and resid 27 through 38 removed outlier: 3.549A pdb=" N PHE G 37 " --> pdb=" O LEU G 33 " (cutoff:3.500A) Processing helix chain 'G' and resid 50 through 69 Processing helix chain 'G' and resid 72 through 83 Processing helix chain 'G' and resid 86 through 101 Processing helix chain 'G' and resid 105 through 120 Processing helix chain 'G' and resid 126 through 135 Processing helix chain 'G' and resid 137 through 171 removed outlier: 4.287A pdb=" N GLU G 165 " --> pdb=" O LEU G 161 " (cutoff:3.500A) Proline residue: G 166 - end of helix Processing sheet with id=AA1, first strand: chain 'A' and resid 15 through 18 Processing sheet with id=AA2, first strand: chain 'A' and resid 98 through 105 removed outlier: 6.429A pdb=" N ALA A 146 " --> pdb=" O VAL A 56 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL A 56 " --> pdb=" O ALA A 146 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N GLY A 148 " --> pdb=" O CYS A 54 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N CYS A 54 " --> pdb=" O GLY A 148 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU A 170 " --> pdb=" O ALA A 59 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 90 through 92 Processing sheet with id=AA4, first strand: chain 'A' and resid 108 through 110 removed outlier: 3.567A pdb=" N ALA A 131 " --> pdb=" O VAL A 110 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 151 through 152 Processing sheet with id=AA6, first strand: chain 'B' and resid 15 through 16 removed outlier: 3.665A pdb=" N ASP B 15 " --> pdb=" O THR B 27 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 53 through 61 removed outlier: 6.808A pdb=" N LYS B 144 " --> pdb=" O VAL B 57 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ALA B 59 " --> pdb=" O LYS B 142 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N LYS B 142 " --> pdb=" O ALA B 59 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 90 through 92 Processing sheet with id=AA9, first strand: chain 'B' and resid 110 through 111 removed outlier: 3.568A pdb=" N ALA B 131 " --> pdb=" O VAL B 110 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 151 through 152 Processing sheet with id=AB2, first strand: chain 'C' and resid 13 through 14 removed outlier: 5.978A pdb=" N LYS C 13 " --> pdb=" O ALA C1198 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 70 through 79 removed outlier: 5.312A pdb=" N LEU C 72 " --> pdb=" O ILE C 107 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N ILE C 107 " --> pdb=" O LEU C 72 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N TYR C 74 " --> pdb=" O ARG C 105 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N ARG C 105 " --> pdb=" O TYR C 74 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N GLY C 76 " --> pdb=" O LYS C 103 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LYS C 103 " --> pdb=" O GLY C 76 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N LYS C 119 " --> pdb=" O ILE C 108 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 70 through 79 removed outlier: 5.312A pdb=" N LEU C 72 " --> pdb=" O ILE C 107 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N ILE C 107 " --> pdb=" O LEU C 72 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N TYR C 74 " --> pdb=" O ARG C 105 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N ARG C 105 " --> pdb=" O TYR C 74 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N GLY C 76 " --> pdb=" O LYS C 103 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LYS C 103 " --> pdb=" O GLY C 76 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 140 through 142 Processing sheet with id=AB6, first strand: chain 'C' and resid 456 through 458 Processing sheet with id=AB7, first strand: chain 'C' and resid 158 through 161 removed outlier: 3.557A pdb=" N LEU C 188 " --> pdb=" O ILE C 180 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 585 through 586 Processing sheet with id=AB9, first strand: chain 'C' and resid 585 through 586 Processing sheet with id=AC1, first strand: chain 'C' and resid 721 through 722 Processing sheet with id=AC2, first strand: chain 'C' and resid 755 through 757 removed outlier: 6.941A pdb=" N ARG C 736 " --> pdb=" O VAL C 732 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N VAL C 732 " --> pdb=" O ARG C 736 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N VAL C 738 " --> pdb=" O ASP C 730 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 762 through 763 Processing sheet with id=AC4, first strand: chain 'C' and resid 794 through 795 Processing sheet with id=AC5, first strand: chain 'C' and resid 1083 through 1084 removed outlier: 4.699A pdb=" N THR C1241 " --> pdb=" O PHE C 809 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N CYS C 822 " --> pdb=" O VAL C1114 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N ILE C 821 " --> pdb=" O SER C1094 " (cutoff:3.500A) removed outlier: 6.292A pdb=" N ILE C1096 " --> pdb=" O ILE C 821 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N LEU C 823 " --> pdb=" O ILE C1096 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 1083 through 1084 Processing sheet with id=AC7, first strand: chain 'C' and resid 835 through 844 removed outlier: 4.074A pdb=" N ASP C 935 " --> pdb=" O TYR C1070 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N ALA C1072 " --> pdb=" O VAL C 933 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N VAL C 933 " --> pdb=" O ALA C1072 " (cutoff:3.500A) removed outlier: 8.147A pdb=" N LYS C1074 " --> pdb=" O GLY C 931 " (cutoff:3.500A) removed outlier: 8.723A pdb=" N GLY C 931 " --> pdb=" O LYS C1074 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 854 through 855 removed outlier: 3.919A pdb=" N GLU C 854 " --> pdb=" O VAL C 892 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 887 through 889 removed outlier: 6.235A pdb=" N LEU C 923 " --> pdb=" O LEU C 888 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 1259 through 1261 removed outlier: 3.553A pdb=" N HIS C1259 " --> pdb=" O ARG D 352 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N CYS D 366 " --> pdb=" O VAL D 440 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N ILE D 442 " --> pdb=" O CYS D 366 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N LEU D 368 " --> pdb=" O ILE D 442 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 1259 through 1261 removed outlier: 3.553A pdb=" N HIS C1259 " --> pdb=" O ARG D 352 " (cutoff:3.500A) removed outlier: 7.569A pdb=" N ILE D 447 " --> pdb=" O ARG D 352 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N VAL D 354 " --> pdb=" O ILE D 447 " (cutoff:3.500A) removed outlier: 7.252A pdb=" N LEU D 449 " --> pdb=" O VAL D 354 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N THR D 356 " --> pdb=" O LEU D 449 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'C' and resid 1350 through 1351 Processing sheet with id=AD4, first strand: chain 'D' and resid 20 through 21 Processing sheet with id=AD5, first strand: chain 'D' and resid 34 through 37 removed outlier: 7.020A pdb=" N HIS D 104 " --> pdb=" O PHE D 35 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N GLU D 37 " --> pdb=" O HIS D 104 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N GLU D 106 " --> pdb=" O GLU D 37 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLY D 103 " --> pdb=" O VAL D 244 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU D 242 " --> pdb=" O ILE D 105 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU D 107 " --> pdb=" O THR D 240 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N THR D 240 " --> pdb=" O LEU D 107 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 44 through 45 removed outlier: 3.794A pdb=" N LYS D 50 " --> pdb=" O ASN D 45 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'D' and resid 145 through 147 Processing sheet with id=AD8, first strand: chain 'D' and resid 253 through 255 Processing sheet with id=AD9, first strand: chain 'D' and resid 316 through 317 removed outlier: 4.056A pdb=" N THR D 317 " --> pdb=" O ARG D 322 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N ARG D 322 " --> pdb=" O THR D 317 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'D' and resid 526 through 527 removed outlier: 6.842A pdb=" N PHE D 527 " --> pdb=" O ARG D 551 " (cutoff:3.500A) removed outlier: 8.937A pdb=" N ASN D 553 " --> pdb=" O PHE D 527 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N GLY D 558 " --> pdb=" O GLN D 562 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N GLN D 562 " --> pdb=" O GLY D 558 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'D' and resid 706 through 708 Processing sheet with id=AE3, first strand: chain 'D' and resid 820 through 822 Processing sheet with id=AE4, first strand: chain 'D' and resid 991 through 996 removed outlier: 3.876A pdb=" N GLU D 993 " --> pdb=" O VAL D 984 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 1025 through 1026 Processing sheet with id=AE6, first strand: chain 'D' and resid 1033 through 1034 removed outlier: 3.578A pdb=" N GLY D1033 " --> pdb=" O VAL D1115 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'D' and resid 1036 through 1038 Processing sheet with id=AE8, first strand: chain 'D' and resid 1046 through 1047 removed outlier: 3.712A pdb=" N ILE D1059 " --> pdb=" O VAL D1107 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N VAL D1107 " --> pdb=" O ILE D1059 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 1155 through 1156 Processing sheet with id=AF1, first strand: chain 'D' and resid 1172 through 1174 Processing sheet with id=AF2, first strand: chain 'D' and resid 1277 through 1279 removed outlier: 7.027A pdb=" N LYS D1301 " --> pdb=" O SER D1267 " (cutoff:3.500A) 1103 hydrogen bonds defined for protein. 3078 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 62 hydrogen bonds 124 hydrogen bond angles 0 basepair planarities 25 basepair parallelities 38 stacking parallelities Total time for adding SS restraints: 6.05 Time building geometry restraints manager: 2.79 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 5054 1.33 - 1.45: 4674 1.45 - 1.57: 12960 1.57 - 1.69: 126 1.69 - 1.82: 115 Bond restraints: 22929 Sorted by residual: bond pdb=" N GLU D 52 " pdb=" CA GLU D 52 " ideal model delta sigma weight residual 1.454 1.488 -0.034 1.17e-02 7.31e+03 8.44e+00 bond pdb=" N LEU G 45 " pdb=" CA LEU G 45 " ideal model delta sigma weight residual 1.453 1.488 -0.034 1.30e-02 5.92e+03 7.00e+00 bond pdb=" N ILE G 42 " pdb=" CA ILE G 42 " ideal model delta sigma weight residual 1.459 1.492 -0.033 1.25e-02 6.40e+03 6.90e+00 bond pdb=" O3' DG N 119 " pdb=" P DG N 120 " ideal model delta sigma weight residual 1.607 1.646 -0.039 1.50e-02 4.44e+03 6.68e+00 bond pdb=" N GLY C 851 " pdb=" CA GLY C 851 " ideal model delta sigma weight residual 1.443 1.477 -0.035 1.37e-02 5.33e+03 6.48e+00 ... (remaining 22924 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.94: 31222 2.94 - 5.88: 263 5.88 - 8.82: 30 8.82 - 11.76: 8 11.76 - 14.70: 1 Bond angle restraints: 31524 Sorted by residual: angle pdb=" C THR D 43 " pdb=" CA THR D 43 " pdb=" CB THR D 43 " ideal model delta sigma weight residual 116.53 101.83 14.70 1.47e+00 4.63e-01 1.00e+02 angle pdb=" N LYS C1277 " pdb=" CA LYS C1277 " pdb=" C LYS C1277 " ideal model delta sigma weight residual 111.28 103.79 7.49 1.09e+00 8.42e-01 4.72e+01 angle pdb=" O3' U R 61 " pdb=" C3' U R 61 " pdb=" C2' U R 61 " ideal model delta sigma weight residual 109.50 119.16 -9.66 1.50e+00 4.44e-01 4.14e+01 angle pdb=" N GLU G 35 " pdb=" CA GLU G 35 " pdb=" C GLU G 35 " ideal model delta sigma weight residual 113.41 105.70 7.71 1.22e+00 6.72e-01 3.99e+01 angle pdb=" N ARG G 34 " pdb=" CA ARG G 34 " pdb=" C ARG G 34 " ideal model delta sigma weight residual 113.20 106.07 7.13 1.21e+00 6.83e-01 3.48e+01 ... (remaining 31519 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.89: 12169 17.89 - 35.78: 1070 35.78 - 53.67: 357 53.67 - 71.56: 118 71.56 - 89.45: 13 Dihedral angle restraints: 13727 sinusoidal: 4624 harmonic: 9103 Sorted by residual: dihedral pdb=" CB CYS D 888 " pdb=" SG CYS D 888 " pdb=" SG CYS D 895 " pdb=" CB CYS D 895 " ideal model delta sinusoidal sigma weight residual -86.00 -171.12 85.12 1 1.00e+01 1.00e-02 8.78e+01 dihedral pdb=" CA ALA G 27 " pdb=" C ALA G 27 " pdb=" N MET G 28 " pdb=" CA MET G 28 " ideal model delta harmonic sigma weight residual 180.00 155.36 24.64 0 5.00e+00 4.00e-02 2.43e+01 dihedral pdb=" C THR D 43 " pdb=" N THR D 43 " pdb=" CA THR D 43 " pdb=" CB THR D 43 " ideal model delta harmonic sigma weight residual -122.00 -111.17 -10.83 0 2.50e+00 1.60e-01 1.87e+01 ... (remaining 13724 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.061: 3268 0.061 - 0.122: 522 0.122 - 0.183: 42 0.183 - 0.245: 6 0.245 - 0.306: 4 Chirality restraints: 3842 Sorted by residual: chirality pdb=" CA THR D 43 " pdb=" N THR D 43 " pdb=" C THR D 43 " pdb=" CB THR D 43 " both_signs ideal model delta sigma weight residual False 2.53 2.83 -0.31 2.00e-01 2.50e+01 2.34e+00 chirality pdb=" CA LYS C1277 " pdb=" N LYS C1277 " pdb=" C LYS C1277 " pdb=" CB LYS C1277 " both_signs ideal model delta sigma weight residual False 2.51 2.80 -0.29 2.00e-01 2.50e+01 2.11e+00 chirality pdb=" CA ILE D 44 " pdb=" N ILE D 44 " pdb=" C ILE D 44 " pdb=" CB ILE D 44 " both_signs ideal model delta sigma weight residual False 2.43 2.70 -0.27 2.00e-01 2.50e+01 1.82e+00 ... (remaining 3839 not shown) Planarity restraints: 3969 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLU D 42 " -0.014 2.00e-02 2.50e+03 2.85e-02 8.11e+00 pdb=" C GLU D 42 " 0.049 2.00e-02 2.50e+03 pdb=" O GLU D 42 " -0.019 2.00e-02 2.50e+03 pdb=" N THR D 43 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG C 846 " 0.014 2.00e-02 2.50e+03 2.82e-02 7.97e+00 pdb=" C ARG C 846 " -0.049 2.00e-02 2.50e+03 pdb=" O ARG C 846 " 0.018 2.00e-02 2.50e+03 pdb=" N ASP C 847 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR D 48 " -0.014 2.00e-02 2.50e+03 2.80e-02 7.84e+00 pdb=" C THR D 48 " 0.048 2.00e-02 2.50e+03 pdb=" O THR D 48 " -0.018 2.00e-02 2.50e+03 pdb=" N PHE D 49 " -0.017 2.00e-02 2.50e+03 ... (remaining 3966 not shown) Histogram of nonbonded interaction distances: 1.96 - 2.55: 248 2.55 - 3.13: 18935 3.13 - 3.72: 38051 3.72 - 4.31: 47327 4.31 - 4.90: 76985 Nonbonded interactions: 181546 Sorted by model distance: nonbonded pdb=" OD1 ASP D 462 " pdb="MG MG D1601 " model vdw 1.956 2.170 nonbonded pdb=" O3' A R 70 " pdb="MG MG D1601 " model vdw 1.986 2.170 nonbonded pdb=" OD1 ASP D 460 " pdb="MG MG D1601 " model vdw 1.994 2.170 nonbonded pdb=" OD1 ASP D 464 " pdb="MG MG D1601 " model vdw 2.083 2.170 nonbonded pdb=" N GLN C 839 " pdb=" OE1 GLN C 839 " model vdw 2.192 3.120 ... (remaining 181541 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 'A' and (resid 8 through 12 or (resid 13 and (name N or name CA or name C \ or name O or name CB )) or resid 14 through 15 or (resid 16 and (name N or name \ CA or name C or name O or name CB )) or resid 17 through 57 or (resid 58 throug \ h 62 and (name N or name CA or name C or name O or name CB )) or resid 63 or (re \ sid 64 through 66 and (name N or name CA or name C or name O or name CB )) or re \ sid 67 through 74 or (resid 75 and (name N or name CA or name C or name O or nam \ e CB )) or resid 76 through 79 or (resid 80 and (name N or name CA or name C or \ name O or name CB )) or resid 81 through 89 or (resid 90 and (name N or name CA \ or name C or name O or name CB or name CG1 or name CG2)) or resid 91 through 92 \ or (resid 93 and (name N or name CA or name C or name O or name CB )) or resid 9 \ 4 or (resid 95 and (name N or name CA or name C or name O or name CB or name CG \ )) or resid 96 through 104 or (resid 105 and (name N or name CA or name C or nam \ e O or name CB )) or resid 109 through 113 or (resid 114 and (name N or name CA \ or name C or name O or name CB )) or resid 115 through 118 or (resid 119 and (na \ me N or name CA or name C or name O or name CB )) or resid 120 through 134 or re \ sid 139 through 141 or (resid 142 and (name N or name CA or name C or name O or \ name CB )) or resid 143 through 157 or (resid 169 and (name N or name CA or name \ C or name O or name CB )) or resid 170 through 182 or (resid 183 and (name N or \ name CA or name C or name O or name CB )) or resid 184 through 217 or (resid 21 \ 8 through 220 and (name N or name CA or name C or name O or name CB )) or resid \ 221 through 230)) selection = (chain 'B' and (resid 8 through 13 or (resid 14 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2)) or resid 15 through 25 or (resid \ 26 and (name N or name CA or name C or name O or name CB or name CG1 or name CG \ 2)) or resid 27 through 31 or (resid 32 and (name N or name CA or name C or name \ O or name CB )) or resid 33 through 71 or (resid 72 and (name N or name CA or n \ ame C or name O or name CB )) or resid 73 through 116 or (resid 117 and (name N \ or name CA or name C or name O or name CB )) or resid 118 through 126 or (resid \ 127 and (name N or name CA or name C or name O or name CB or name CG )) or resid \ 128 through 139 or (resid 140 and (name N or name CA or name C or name O or nam \ e CB or name CG )) or resid 141 through 151 or (resid 152 and (name N or name CA \ or name C or name O or name CB )) or resid 153 through 193 or (resid 194 throug \ h 196 and (name N or name CA or name C or name O or name CB )) or resid 197 thro \ ugh 212 or (resid 213 through 215 and (name N or name CA or name C or name O or \ name CB )) or resid 216 through 230)) } 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: 1.300 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.370 Check model and map are aligned: 0.070 Set scattering table: 0.040 Process input model: 25.900 Find NCS groups from input model: 0.230 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.520 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.500 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8236 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.209 22930 Z= 0.255 Angle : 0.749 14.698 31526 Z= 0.445 Chirality : 0.045 0.306 3842 Planarity : 0.004 0.052 3969 Dihedral : 16.728 89.453 7838 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 17.39 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.85 % Favored : 94.96 % Rotamer: Outliers : 0.62 % Allowed : 23.17 % Favored : 76.22 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.75 % 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: -0.49 (0.15), residues: 3157 helix: 1.23 (0.16), residues: 1182 sheet: -1.23 (0.25), residues: 401 loop : -1.31 (0.16), residues: 1574 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.028 0.001 ARG D1149 TYR 0.017 0.001 TYR D1241 PHE 0.031 0.001 PHE A 35 TRP 0.007 0.001 TRP C 812 HIS 0.014 0.002 HIS A 37 Details of bonding type rmsd covalent geometry : bond 0.00450 (22929) covalent geometry : angle 0.74731 (31524) SS BOND : bond 0.20912 ( 1) SS BOND : angle 5.51597 ( 2) hydrogen bonds : bond 0.18373 ( 1156) hydrogen bonds : angle 6.96371 ( 3202) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 135 time to evaluate : 0.838 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash Corrupt residue: chain: E residue: PRO 46 >>> skipping REVERT: C 690 MET cc_start: 0.9091 (mpp) cc_final: 0.8712 (mpp) REVERT: C 810 MET cc_start: 0.8635 (ttp) cc_final: 0.8390 (ppp) REVERT: D 298 MET cc_start: 0.8631 (ptp) cc_final: 0.8373 (ptp) outliers start: 11 outliers final: 6 residues processed: 143 average time/residue: 0.1438 time to fit residues: 34.5918 Evaluate side-chains 132 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 126 time to evaluate : 0.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain B residue 88 LEU Chi-restraints excluded: chain C residue 556 HIS Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain D residue 131 THR Chi-restraints excluded: chain E residue 46 PRO Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 320 random chunks: chunk 197 optimal weight: 40.0000 chunk 215 optimal weight: 20.0000 chunk 20 optimal weight: 5.9990 chunk 132 optimal weight: 6.9990 chunk 261 optimal weight: 50.0000 chunk 248 optimal weight: 3.9990 chunk 207 optimal weight: 10.0000 chunk 155 optimal weight: 40.0000 chunk 244 optimal weight: 10.0000 chunk 183 optimal weight: 6.9990 chunk 298 optimal weight: 7.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 17 GLN ** A 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 116 GLN B 140 ASN C 623 GLN ** C 804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 277 ASN ** D 921 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 = 0.3155 r_free = 0.3155 target = 0.043227 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2830 r_free = 0.2830 target = 0.034288 restraints weight = 200635.100| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.2856 r_free = 0.2856 target = 0.035055 restraints weight = 120086.481| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2876 r_free = 0.2876 target = 0.035616 restraints weight = 83451.273| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.2891 r_free = 0.2891 target = 0.036028 restraints weight = 63331.731| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.2901 r_free = 0.2901 target = 0.036303 restraints weight = 51683.484| |-----------------------------------------------------------------------------| r_work (final): 0.2888 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8367 moved from start: 0.1153 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 22930 Z= 0.247 Angle : 0.640 7.496 31526 Z= 0.342 Chirality : 0.043 0.172 3842 Planarity : 0.004 0.045 3969 Dihedral : 14.451 87.618 4139 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 12.13 Ramachandran Plot: Outliers : 0.10 % Allowed : 5.86 % Favored : 94.04 % Rotamer: Outliers : 3.57 % Allowed : 20.52 % Favored : 75.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.75 % 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: -0.23 (0.15), residues: 3157 helix: 1.54 (0.15), residues: 1197 sheet: -1.29 (0.25), residues: 386 loop : -1.21 (0.16), residues: 1574 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG C 773 TYR 0.022 0.002 TYR C1244 PHE 0.013 0.001 PHE A 35 TRP 0.008 0.001 TRP C 812 HIS 0.006 0.001 HIS A 37 Details of bonding type rmsd covalent geometry : bond 0.00507 (22929) covalent geometry : angle 0.64028 (31524) SS BOND : bond 0.00676 ( 1) SS BOND : angle 1.38436 ( 2) hydrogen bonds : bond 0.04402 ( 1156) hydrogen bonds : angle 5.26079 ( 3202) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 186 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 128 time to evaluate : 0.833 Fit side-chains revert: symmetry clash REVERT: A 35 PHE cc_start: 0.8968 (t80) cc_final: 0.8669 (t80) REVERT: A 142 LYS cc_start: 0.9460 (mmmm) cc_final: 0.9243 (mmmt) REVERT: C 810 MET cc_start: 0.8721 (ttp) cc_final: 0.8401 (ppp) REVERT: C 1089 ASN cc_start: 0.9334 (OUTLIER) cc_final: 0.8874 (p0) REVERT: C 1148 MET cc_start: 0.9038 (ptp) cc_final: 0.8733 (ptp) REVERT: C 1247 MET cc_start: 0.9187 (mmm) cc_final: 0.8899 (mmm) REVERT: D 102 MET cc_start: 0.8304 (OUTLIER) cc_final: 0.7348 (mtp) REVERT: D 298 MET cc_start: 0.8703 (ptp) cc_final: 0.8349 (ptp) REVERT: E 30 LEU cc_start: 0.9342 (OUTLIER) cc_final: 0.9077 (mm) outliers start: 58 outliers final: 26 residues processed: 177 average time/residue: 0.1387 time to fit residues: 41.3886 Evaluate side-chains 152 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 123 time to evaluate : 0.843 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 145 VAL Chi-restraints excluded: chain A residue 177 SER Chi-restraints excluded: chain B residue 179 VAL Chi-restraints excluded: chain C residue 558 THR Chi-restraints excluded: chain C residue 568 THR Chi-restraints excluded: chain C residue 697 THR Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 807 VAL Chi-restraints excluded: chain C residue 823 LEU Chi-restraints excluded: chain C residue 1089 ASN Chi-restraints excluded: chain C residue 1126 VAL Chi-restraints excluded: chain C residue 1191 LEU Chi-restraints excluded: chain C residue 1213 MET Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain D residue 102 MET Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 484 MET Chi-restraints excluded: chain D residue 760 THR Chi-restraints excluded: chain D residue 843 VAL Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 1017 VAL Chi-restraints excluded: chain D residue 1257 LEU Chi-restraints excluded: chain E residue 30 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 320 random chunks: chunk 61 optimal weight: 8.9990 chunk 180 optimal weight: 5.9990 chunk 179 optimal weight: 10.0000 chunk 80 optimal weight: 0.9990 chunk 81 optimal weight: 10.0000 chunk 217 optimal weight: 0.0030 chunk 85 optimal weight: 7.9990 chunk 111 optimal weight: 0.9990 chunk 169 optimal weight: 7.9990 chunk 231 optimal weight: 9.9990 chunk 37 optimal weight: 20.0000 overall best weight: 3.1998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 188 ASN B 116 GLN B 140 ASN C 467 ASN C 691 GLN C 804 ASN ** C 839 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1235 GLN D 921 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3168 r_free = 0.3168 target = 0.043623 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.2845 r_free = 0.2845 target = 0.034521 restraints weight = 197139.808| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2871 r_free = 0.2871 target = 0.035314 restraints weight = 118405.626| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2892 r_free = 0.2892 target = 0.035894 restraints weight = 81861.613| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.2905 r_free = 0.2905 target = 0.036281 restraints weight = 62413.076| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.2915 r_free = 0.2915 target = 0.036583 restraints weight = 50976.429| |-----------------------------------------------------------------------------| r_work (final): 0.3097 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8322 moved from start: 0.1568 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 22930 Z= 0.146 Angle : 0.557 7.877 31526 Z= 0.293 Chirality : 0.041 0.153 3842 Planarity : 0.003 0.042 3969 Dihedral : 14.141 88.050 4133 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 10.22 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.78 % Favored : 95.12 % Rotamer: Outliers : 3.51 % Allowed : 20.83 % Favored : 75.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.75 % 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: 0.07 (0.15), residues: 3157 helix: 1.86 (0.15), residues: 1201 sheet: -1.17 (0.26), residues: 374 loop : -1.10 (0.16), residues: 1582 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG C 773 TYR 0.014 0.001 TYR D1241 PHE 0.013 0.001 PHE C 647 TRP 0.006 0.001 TRP D 33 HIS 0.005 0.001 HIS C 556 Details of bonding type rmsd covalent geometry : bond 0.00306 (22929) covalent geometry : angle 0.55716 (31524) SS BOND : bond 0.00107 ( 1) SS BOND : angle 1.07669 ( 2) hydrogen bonds : bond 0.03567 ( 1156) hydrogen bonds : angle 4.74996 ( 3202) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 192 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 135 time to evaluate : 0.781 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 130 MET cc_start: 0.8958 (ppp) cc_final: 0.7672 (ppp) REVERT: D 298 MET cc_start: 0.8713 (ptp) cc_final: 0.8284 (ptp) REVERT: D 816 THR cc_start: 0.8946 (OUTLIER) cc_final: 0.8740 (p) REVERT: E 30 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.9112 (mm) outliers start: 57 outliers final: 29 residues processed: 183 average time/residue: 0.1340 time to fit residues: 42.2757 Evaluate side-chains 157 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 126 time to evaluate : 1.065 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain C residue 4 SER Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 555 VAL Chi-restraints excluded: chain C residue 556 HIS Chi-restraints excluded: chain C residue 690 MET Chi-restraints excluded: chain C residue 691 GLN Chi-restraints excluded: chain C residue 804 ASN Chi-restraints excluded: chain C residue 823 LEU Chi-restraints excluded: chain C residue 1191 LEU Chi-restraints excluded: chain C residue 1195 VAL Chi-restraints excluded: chain C residue 1213 MET Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 484 MET Chi-restraints excluded: chain D residue 492 SER Chi-restraints excluded: chain D residue 592 VAL Chi-restraints excluded: chain D residue 637 VAL Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 843 VAL Chi-restraints excluded: chain D residue 1017 VAL Chi-restraints excluded: chain D residue 1257 LEU Chi-restraints excluded: chain E residue 30 LEU Chi-restraints excluded: chain E residue 41 TRP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 320 random chunks: chunk 71 optimal weight: 40.0000 chunk 149 optimal weight: 5.9990 chunk 80 optimal weight: 10.0000 chunk 179 optimal weight: 0.0570 chunk 261 optimal weight: 50.0000 chunk 231 optimal weight: 20.0000 chunk 52 optimal weight: 0.0970 chunk 280 optimal weight: 5.9990 chunk 265 optimal weight: 6.9990 chunk 100 optimal weight: 2.9990 chunk 174 optimal weight: 5.9990 overall best weight: 3.0302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 116 GLN B 140 ASN C 623 GLN C 691 GLN C 771 ASN C 804 ASN C 837 HIS ** C 839 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3168 r_free = 0.3168 target = 0.043593 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.2844 r_free = 0.2844 target = 0.034497 restraints weight = 196060.061| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.2870 r_free = 0.2870 target = 0.035275 restraints weight = 118082.008| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.2890 r_free = 0.2890 target = 0.035849 restraints weight = 81941.444| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.2904 r_free = 0.2904 target = 0.036265 restraints weight = 62354.714| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.2915 r_free = 0.2915 target = 0.036574 restraints weight = 50682.574| |-----------------------------------------------------------------------------| r_work (final): 0.2924 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8334 moved from start: 0.1830 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 22930 Z= 0.142 Angle : 0.555 9.284 31526 Z= 0.288 Chirality : 0.041 0.172 3842 Planarity : 0.003 0.044 3969 Dihedral : 14.015 88.774 4132 Min Nonbonded Distance : 1.977 Molprobity Statistics. All-atom Clashscore : 10.43 Ramachandran Plot: Outliers : 0.10 % Allowed : 5.23 % Favored : 94.68 % Rotamer: Outliers : 3.82 % Allowed : 21.26 % Favored : 74.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.75 % 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: 0.16 (0.15), residues: 3157 helix: 1.91 (0.15), residues: 1203 sheet: -1.20 (0.26), residues: 388 loop : -1.00 (0.16), residues: 1566 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG C 773 TYR 0.014 0.001 TYR D1241 PHE 0.010 0.001 PHE C 647 TRP 0.006 0.001 TRP D 868 HIS 0.005 0.001 HIS C 556 Details of bonding type rmsd covalent geometry : bond 0.00300 (22929) covalent geometry : angle 0.55455 (31524) SS BOND : bond 0.00163 ( 1) SS BOND : angle 1.01186 ( 2) hydrogen bonds : bond 0.03371 ( 1156) hydrogen bonds : angle 4.59832 ( 3202) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 129 time to evaluate : 0.853 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 134 MET cc_start: 0.8974 (tmm) cc_final: 0.8506 (tmm) REVERT: C 1148 MET cc_start: 0.8955 (ptm) cc_final: 0.8624 (ptp) REVERT: D 130 MET cc_start: 0.9000 (ppp) cc_final: 0.7958 (ppp) REVERT: D 298 MET cc_start: 0.8723 (ptp) cc_final: 0.8324 (ptp) REVERT: D 330 MET cc_start: 0.8945 (mmp) cc_final: 0.8729 (mmp) REVERT: D 724 MET cc_start: 0.9217 (mpp) cc_final: 0.8825 (mpp) REVERT: D 816 THR cc_start: 0.8828 (OUTLIER) cc_final: 0.8582 (p) REVERT: E 30 LEU cc_start: 0.9331 (OUTLIER) cc_final: 0.9048 (mm) outliers start: 62 outliers final: 36 residues processed: 182 average time/residue: 0.1314 time to fit residues: 41.1292 Evaluate side-chains 163 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 125 time to evaluate : 0.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 LEU Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 182 VAL Chi-restraints excluded: chain B residue 199 LYS Chi-restraints excluded: chain C residue 4 SER Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 437 LEU Chi-restraints excluded: chain C residue 556 HIS Chi-restraints excluded: chain C residue 568 THR Chi-restraints excluded: chain C residue 823 LEU Chi-restraints excluded: chain C residue 1126 VAL Chi-restraints excluded: chain C residue 1191 LEU Chi-restraints excluded: chain C residue 1195 VAL Chi-restraints excluded: chain C residue 1213 MET Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 134 ASP Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 484 MET Chi-restraints excluded: chain D residue 492 SER Chi-restraints excluded: chain D residue 637 VAL Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 832 VAL Chi-restraints excluded: chain D residue 843 VAL Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 1017 VAL Chi-restraints excluded: chain D residue 1257 LEU Chi-restraints excluded: chain D residue 1275 ILE Chi-restraints excluded: chain E residue 30 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 320 random chunks: chunk 24 optimal weight: 9.9990 chunk 67 optimal weight: 2.9990 chunk 219 optimal weight: 9.9990 chunk 50 optimal weight: 20.0000 chunk 121 optimal weight: 7.9990 chunk 299 optimal weight: 50.0000 chunk 277 optimal weight: 20.0000 chunk 167 optimal weight: 50.0000 chunk 101 optimal weight: 5.9990 chunk 314 optimal weight: 10.0000 chunk 240 optimal weight: 10.0000 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 116 GLN B 140 ASN B 193 GLN C 804 ASN C 837 HIS ** C 839 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1235 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3136 r_free = 0.3136 target = 0.043121 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.2795 r_free = 0.2795 target = 0.034185 restraints weight = 212670.316| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.2824 r_free = 0.2824 target = 0.034985 restraints weight = 122948.367| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.2843 r_free = 0.2843 target = 0.035509 restraints weight = 83061.188| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.2859 r_free = 0.2859 target = 0.035911 restraints weight = 62835.191| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.2868 r_free = 0.2868 target = 0.036164 restraints weight = 51243.595| |-----------------------------------------------------------------------------| r_work (final): 0.2840 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8414 moved from start: 0.2286 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.090 22930 Z= 0.274 Angle : 0.648 8.106 31526 Z= 0.339 Chirality : 0.042 0.162 3842 Planarity : 0.004 0.045 3969 Dihedral : 14.106 86.787 4132 Min Nonbonded Distance : 1.928 Molprobity Statistics. All-atom Clashscore : 13.12 Ramachandran Plot: Outliers : 0.10 % Allowed : 6.40 % Favored : 93.51 % Rotamer: Outliers : 4.87 % Allowed : 20.83 % Favored : 74.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.75 % 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: -0.03 (0.15), residues: 3157 helix: 1.74 (0.15), residues: 1221 sheet: -1.26 (0.26), residues: 375 loop : -1.16 (0.16), residues: 1561 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG C 10 TYR 0.023 0.002 TYR C1244 PHE 0.018 0.002 PHE C 160 TRP 0.007 0.001 TRP C 812 HIS 0.009 0.002 HIS C 556 Details of bonding type rmsd covalent geometry : bond 0.00559 (22929) covalent geometry : angle 0.64793 (31524) SS BOND : bond 0.00363 ( 1) SS BOND : angle 1.26911 ( 2) hydrogen bonds : bond 0.04217 ( 1156) hydrogen bonds : angle 4.75633 ( 3202) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 201 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 122 time to evaluate : 0.838 Fit side-chains revert: symmetry clash REVERT: B 35 PHE cc_start: 0.9115 (m-80) cc_final: 0.8867 (m-80) REVERT: C 686 MET cc_start: 0.9269 (mtp) cc_final: 0.9055 (mtp) REVERT: C 1148 MET cc_start: 0.9049 (ptm) cc_final: 0.8694 (ptp) REVERT: D 102 MET cc_start: 0.8315 (OUTLIER) cc_final: 0.7488 (mtp) REVERT: D 298 MET cc_start: 0.8702 (ptp) cc_final: 0.8412 (ptp) REVERT: D 724 MET cc_start: 0.9230 (mpp) cc_final: 0.8862 (mpp) REVERT: D 816 THR cc_start: 0.8922 (OUTLIER) cc_final: 0.8613 (p) REVERT: E 30 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9108 (mm) outliers start: 79 outliers final: 53 residues processed: 193 average time/residue: 0.1430 time to fit residues: 46.5333 Evaluate side-chains 174 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 118 time to evaluate : 0.857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 PHE Chi-restraints excluded: chain A residue 85 LEU Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain A residue 177 SER Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 116 GLN Chi-restraints excluded: chain B residue 179 VAL Chi-restraints excluded: chain B residue 182 VAL Chi-restraints excluded: chain C residue 4 SER Chi-restraints excluded: chain C residue 143 ASN Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 437 LEU Chi-restraints excluded: chain C residue 555 VAL Chi-restraints excluded: chain C residue 556 HIS Chi-restraints excluded: chain C residue 568 THR Chi-restraints excluded: chain C residue 697 THR Chi-restraints excluded: chain C residue 731 SER Chi-restraints excluded: chain C residue 732 VAL Chi-restraints excluded: chain C residue 804 ASN Chi-restraints excluded: chain C residue 823 LEU Chi-restraints excluded: chain C residue 835 THR Chi-restraints excluded: chain C residue 1126 VAL Chi-restraints excluded: chain C residue 1191 LEU Chi-restraints excluded: chain C residue 1195 VAL Chi-restraints excluded: chain C residue 1213 MET Chi-restraints excluded: chain D residue 102 MET Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 134 ASP Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 331 ILE Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 492 SER Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 550 VAL Chi-restraints excluded: chain D residue 637 VAL Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 760 THR Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 843 VAL Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 1017 VAL Chi-restraints excluded: chain D residue 1257 LEU Chi-restraints excluded: chain D residue 1266 VAL Chi-restraints excluded: chain D residue 1275 ILE Chi-restraints excluded: chain E residue 20 VAL Chi-restraints excluded: chain E residue 30 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 320 random chunks: chunk 61 optimal weight: 30.0000 chunk 76 optimal weight: 9.9990 chunk 125 optimal weight: 20.0000 chunk 278 optimal weight: 6.9990 chunk 244 optimal weight: 0.0980 chunk 123 optimal weight: 40.0000 chunk 37 optimal weight: 0.6980 chunk 202 optimal weight: 7.9990 chunk 156 optimal weight: 7.9990 chunk 166 optimal weight: 50.0000 chunk 47 optimal weight: 20.0000 overall best weight: 4.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 116 GLN B 140 ASN C 804 ASN ** C 839 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1078 GLN ** C1128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3149 r_free = 0.3149 target = 0.043555 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.2808 r_free = 0.2808 target = 0.034564 restraints weight = 210988.688| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.2837 r_free = 0.2837 target = 0.035356 restraints weight = 121647.556| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.2858 r_free = 0.2858 target = 0.035923 restraints weight = 82189.364| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.2873 r_free = 0.2873 target = 0.036327 restraints weight = 61686.585| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.2885 r_free = 0.2885 target = 0.036628 restraints weight = 49614.345| |-----------------------------------------------------------------------------| r_work (final): 0.2855 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8389 moved from start: 0.2475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 22930 Z= 0.188 Angle : 0.576 7.570 31526 Z= 0.302 Chirality : 0.041 0.159 3842 Planarity : 0.004 0.044 3969 Dihedral : 14.039 85.677 4132 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 11.89 Ramachandran Plot: Outliers : 0.10 % Allowed : 5.64 % Favored : 94.27 % Rotamer: Outliers : 4.07 % Allowed : 21.63 % Favored : 74.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.75 % 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: 0.02 (0.15), residues: 3157 helix: 1.81 (0.15), residues: 1215 sheet: -1.34 (0.26), residues: 369 loop : -1.11 (0.16), residues: 1573 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 21 TYR 0.015 0.001 TYR D1241 PHE 0.011 0.001 PHE C 160 TRP 0.007 0.001 TRP D 868 HIS 0.007 0.001 HIS C 556 Details of bonding type rmsd covalent geometry : bond 0.00388 (22929) covalent geometry : angle 0.57588 (31524) SS BOND : bond 0.00330 ( 1) SS BOND : angle 1.16077 ( 2) hydrogen bonds : bond 0.03565 ( 1156) hydrogen bonds : angle 4.62507 ( 3202) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 128 time to evaluate : 0.885 Fit side-chains revert: symmetry clash REVERT: B 116 GLN cc_start: 0.9260 (OUTLIER) cc_final: 0.9046 (pp30) REVERT: C 690 MET cc_start: 0.8992 (mtt) cc_final: 0.8532 (mtm) REVERT: C 1148 MET cc_start: 0.9025 (ptm) cc_final: 0.8661 (ptp) REVERT: D 60 LYS cc_start: 0.8126 (OUTLIER) cc_final: 0.7327 (mptt) REVERT: D 102 MET cc_start: 0.8321 (OUTLIER) cc_final: 0.7687 (ttp) REVERT: D 130 MET cc_start: 0.8927 (ppp) cc_final: 0.7711 (ppp) REVERT: D 298 MET cc_start: 0.8690 (ptp) cc_final: 0.8397 (ptp) REVERT: D 724 MET cc_start: 0.9202 (mpp) cc_final: 0.8927 (mpp) REVERT: D 816 THR cc_start: 0.8923 (OUTLIER) cc_final: 0.8618 (p) REVERT: E 30 LEU cc_start: 0.9350 (OUTLIER) cc_final: 0.9091 (mm) outliers start: 66 outliers final: 46 residues processed: 186 average time/residue: 0.1315 time to fit residues: 42.1662 Evaluate side-chains 173 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 122 time to evaluate : 0.819 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 PHE Chi-restraints excluded: chain A residue 85 LEU Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 116 GLN Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 179 VAL Chi-restraints excluded: chain B residue 182 VAL Chi-restraints excluded: chain C residue 4 SER Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 437 LEU Chi-restraints excluded: chain C residue 555 VAL Chi-restraints excluded: chain C residue 556 HIS Chi-restraints excluded: chain C residue 568 THR Chi-restraints excluded: chain C residue 697 THR Chi-restraints excluded: chain C residue 732 VAL Chi-restraints excluded: chain C residue 823 LEU Chi-restraints excluded: chain C residue 835 THR Chi-restraints excluded: chain C residue 1083 MET Chi-restraints excluded: chain C residue 1126 VAL Chi-restraints excluded: chain C residue 1191 LEU Chi-restraints excluded: chain C residue 1195 VAL Chi-restraints excluded: chain C residue 1213 MET Chi-restraints excluded: chain D residue 60 LYS Chi-restraints excluded: chain D residue 102 MET Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 134 ASP Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 350 SER Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 492 SER Chi-restraints excluded: chain D residue 637 VAL Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 740 LEU Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 843 VAL Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 1017 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1257 LEU Chi-restraints excluded: chain D residue 1275 ILE Chi-restraints excluded: chain E residue 30 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 320 random chunks: chunk 24 optimal weight: 10.0000 chunk 200 optimal weight: 9.9990 chunk 4 optimal weight: 20.0000 chunk 89 optimal weight: 4.9990 chunk 251 optimal weight: 9.9990 chunk 5 optimal weight: 4.9990 chunk 241 optimal weight: 9.9990 chunk 38 optimal weight: 5.9990 chunk 227 optimal weight: 9.9990 chunk 181 optimal weight: 6.9990 chunk 296 optimal weight: 2.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 116 GLN B 140 ASN B 226 GLN C 804 ASN C 837 HIS ** C 839 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1234 ASN ** 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 = 0.3145 r_free = 0.3145 target = 0.043407 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.2804 r_free = 0.2804 target = 0.034440 restraints weight = 211341.482| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2834 r_free = 0.2834 target = 0.035240 restraints weight = 121558.092| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.2856 r_free = 0.2856 target = 0.035825 restraints weight = 81536.097| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.2869 r_free = 0.2869 target = 0.036167 restraints weight = 61117.012| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.2881 r_free = 0.2881 target = 0.036480 restraints weight = 50216.001| |-----------------------------------------------------------------------------| r_work (final): 0.2851 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8397 moved from start: 0.2674 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 22930 Z= 0.200 Angle : 0.589 9.026 31526 Z= 0.307 Chirality : 0.041 0.167 3842 Planarity : 0.004 0.044 3969 Dihedral : 13.996 86.139 4132 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 12.45 Ramachandran Plot: Outliers : 0.10 % Allowed : 6.02 % Favored : 93.89 % Rotamer: Outliers : 4.31 % Allowed : 22.24 % Favored : 73.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.75 % 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: 0.04 (0.15), residues: 3157 helix: 1.83 (0.15), residues: 1216 sheet: -1.26 (0.26), residues: 373 loop : -1.12 (0.16), residues: 1568 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG D 21 TYR 0.018 0.001 TYR D 631 PHE 0.011 0.001 PHE C 160 TRP 0.006 0.001 TRP D 868 HIS 0.007 0.001 HIS C 556 Details of bonding type rmsd covalent geometry : bond 0.00415 (22929) covalent geometry : angle 0.58942 (31524) SS BOND : bond 0.00336 ( 1) SS BOND : angle 1.18347 ( 2) hydrogen bonds : bond 0.03586 ( 1156) hydrogen bonds : angle 4.62236 ( 3202) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 124 time to evaluate : 0.872 Fit side-chains revert: symmetry clash REVERT: A 142 LYS cc_start: 0.8826 (mmmt) cc_final: 0.8206 (mmmt) REVERT: C 1148 MET cc_start: 0.9023 (ptm) cc_final: 0.8817 (ptp) REVERT: C 1197 MET cc_start: 0.9081 (mmt) cc_final: 0.8857 (mmp) REVERT: D 60 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7394 (mmtm) REVERT: D 102 MET cc_start: 0.8257 (OUTLIER) cc_final: 0.7688 (ttp) REVERT: D 130 MET cc_start: 0.8938 (ppp) cc_final: 0.7867 (ppp) REVERT: D 724 MET cc_start: 0.9190 (OUTLIER) cc_final: 0.8936 (mpt) REVERT: D 816 THR cc_start: 0.8895 (OUTLIER) cc_final: 0.8618 (p) REVERT: E 30 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.9129 (mm) outliers start: 70 outliers final: 51 residues processed: 187 average time/residue: 0.1306 time to fit residues: 42.1762 Evaluate side-chains 177 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 121 time to evaluate : 0.813 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 PHE Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 182 VAL Chi-restraints excluded: chain C residue 4 SER Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 437 LEU Chi-restraints excluded: chain C residue 451 ASP Chi-restraints excluded: chain C residue 555 VAL Chi-restraints excluded: chain C residue 556 HIS Chi-restraints excluded: chain C residue 568 THR Chi-restraints excluded: chain C residue 697 THR Chi-restraints excluded: chain C residue 731 SER Chi-restraints excluded: chain C residue 732 VAL Chi-restraints excluded: chain C residue 804 ASN Chi-restraints excluded: chain C residue 807 VAL Chi-restraints excluded: chain C residue 823 LEU Chi-restraints excluded: chain C residue 835 THR Chi-restraints excluded: chain C residue 1083 MET Chi-restraints excluded: chain C residue 1126 VAL Chi-restraints excluded: chain C residue 1191 LEU Chi-restraints excluded: chain C residue 1195 VAL Chi-restraints excluded: chain D residue 60 LYS Chi-restraints excluded: chain D residue 102 MET Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 134 ASP Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 350 SER Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 492 SER Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 637 VAL Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 724 MET Chi-restraints excluded: chain D residue 740 LEU Chi-restraints excluded: chain D residue 760 THR Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 832 VAL Chi-restraints excluded: chain D residue 843 VAL Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 1017 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1266 VAL Chi-restraints excluded: chain D residue 1275 ILE Chi-restraints excluded: chain E residue 30 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 320 random chunks: chunk 119 optimal weight: 50.0000 chunk 148 optimal weight: 7.9990 chunk 228 optimal weight: 10.0000 chunk 70 optimal weight: 9.9990 chunk 43 optimal weight: 9.9990 chunk 233 optimal weight: 5.9990 chunk 306 optimal weight: 8.9990 chunk 180 optimal weight: 0.7980 chunk 267 optimal weight: 50.0000 chunk 303 optimal weight: 50.0000 chunk 235 optimal weight: 6.9990 overall best weight: 6.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 140 ASN C 804 ASN C 837 HIS ** C 839 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3110 r_free = 0.3110 target = 0.042005 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2782 r_free = 0.2782 target = 0.033172 restraints weight = 197792.599| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2809 r_free = 0.2809 target = 0.033933 restraints weight = 118174.753| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.2830 r_free = 0.2830 target = 0.034492 restraints weight = 81097.925| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.2842 r_free = 0.2842 target = 0.034847 restraints weight = 61461.168| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.2852 r_free = 0.2852 target = 0.035120 restraints weight = 50401.214| |-----------------------------------------------------------------------------| r_work (final): 0.2841 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8396 moved from start: 0.2902 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 22930 Z= 0.229 Angle : 0.623 12.089 31526 Z= 0.321 Chirality : 0.041 0.162 3842 Planarity : 0.004 0.046 3969 Dihedral : 14.004 86.747 4132 Min Nonbonded Distance : 1.940 Molprobity Statistics. All-atom Clashscore : 13.19 Ramachandran Plot: Outliers : 0.10 % Allowed : 6.30 % Favored : 93.60 % Rotamer: Outliers : 4.13 % Allowed : 22.67 % Favored : 73.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.75 % 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: 0.03 (0.15), residues: 3157 helix: 1.81 (0.15), residues: 1207 sheet: -1.35 (0.25), residues: 397 loop : -1.06 (0.16), residues: 1553 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG D 21 TYR 0.017 0.001 TYR C1244 PHE 0.013 0.001 PHE C 160 TRP 0.005 0.001 TRP D 868 HIS 0.008 0.001 HIS C 556 Details of bonding type rmsd covalent geometry : bond 0.00472 (22929) covalent geometry : angle 0.62261 (31524) SS BOND : bond 0.00405 ( 1) SS BOND : angle 1.13462 ( 2) hydrogen bonds : bond 0.03731 ( 1156) hydrogen bonds : angle 4.64804 ( 3202) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 188 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 121 time to evaluate : 1.034 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 134 MET cc_start: 0.8882 (tmm) cc_final: 0.8571 (tmm) REVERT: C 690 MET cc_start: 0.9007 (mtt) cc_final: 0.8522 (mpp) REVERT: D 102 MET cc_start: 0.8265 (OUTLIER) cc_final: 0.7702 (ttp) REVERT: D 130 MET cc_start: 0.8957 (ppp) cc_final: 0.7884 (ppp) REVERT: D 724 MET cc_start: 0.9218 (OUTLIER) cc_final: 0.8814 (mpt) REVERT: D 816 THR cc_start: 0.8905 (OUTLIER) cc_final: 0.8621 (p) REVERT: E 30 LEU cc_start: 0.9342 (OUTLIER) cc_final: 0.9134 (mm) outliers start: 67 outliers final: 55 residues processed: 180 average time/residue: 0.1309 time to fit residues: 41.0336 Evaluate side-chains 180 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 121 time to evaluate : 0.843 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 PHE Chi-restraints excluded: chain A residue 85 LEU Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 182 VAL Chi-restraints excluded: chain C residue 4 SER Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 437 LEU Chi-restraints excluded: chain C residue 451 ASP Chi-restraints excluded: chain C residue 555 VAL Chi-restraints excluded: chain C residue 556 HIS Chi-restraints excluded: chain C residue 568 THR Chi-restraints excluded: chain C residue 697 THR Chi-restraints excluded: chain C residue 731 SER Chi-restraints excluded: chain C residue 732 VAL Chi-restraints excluded: chain C residue 804 ASN Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 823 LEU Chi-restraints excluded: chain C residue 835 THR Chi-restraints excluded: chain C residue 1083 MET Chi-restraints excluded: chain C residue 1126 VAL Chi-restraints excluded: chain C residue 1191 LEU Chi-restraints excluded: chain C residue 1195 VAL Chi-restraints excluded: chain D residue 60 LYS Chi-restraints excluded: chain D residue 102 MET Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 132 LEU Chi-restraints excluded: chain D residue 134 ASP Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 350 SER Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 492 SER Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 550 VAL Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 637 VAL Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 724 MET Chi-restraints excluded: chain D residue 760 THR Chi-restraints excluded: chain D residue 774 ILE Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 843 VAL Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 1017 VAL Chi-restraints excluded: chain D residue 1209 VAL Chi-restraints excluded: chain D residue 1266 VAL Chi-restraints excluded: chain D residue 1275 ILE Chi-restraints excluded: chain E residue 30 LEU Chi-restraints excluded: chain E residue 36 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 320 random chunks: chunk 161 optimal weight: 0.9980 chunk 274 optimal weight: 6.9990 chunk 248 optimal weight: 5.9990 chunk 128 optimal weight: 50.0000 chunk 302 optimal weight: 30.0000 chunk 39 optimal weight: 0.9990 chunk 98 optimal weight: 2.9990 chunk 28 optimal weight: 7.9990 chunk 170 optimal weight: 2.9990 chunk 192 optimal weight: 40.0000 chunk 99 optimal weight: 1.9990 overall best weight: 1.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 140 ASN C 804 ASN ** C 839 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3163 r_free = 0.3163 target = 0.044042 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.2832 r_free = 0.2832 target = 0.035101 restraints weight = 207203.424| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2861 r_free = 0.2861 target = 0.035924 restraints weight = 118700.790| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.2884 r_free = 0.2884 target = 0.036523 restraints weight = 78793.050| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.2896 r_free = 0.2896 target = 0.036871 restraints weight = 58747.887| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.2907 r_free = 0.2907 target = 0.037154 restraints weight = 48155.285| |-----------------------------------------------------------------------------| r_work (final): 0.2875 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.2998 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 22930 Z= 0.121 Angle : 0.572 12.298 31526 Z= 0.293 Chirality : 0.041 0.167 3842 Planarity : 0.003 0.049 3969 Dihedral : 13.856 86.325 4132 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 11.01 Ramachandran Plot: Outliers : 0.10 % Allowed : 5.19 % Favored : 94.71 % Rotamer: Outliers : 2.59 % Allowed : 24.15 % Favored : 73.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.75 % 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: 0.22 (0.16), residues: 3157 helix: 1.93 (0.16), residues: 1199 sheet: -1.22 (0.27), residues: 351 loop : -0.94 (0.16), residues: 1607 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 21 TYR 0.014 0.001 TYR D1241 PHE 0.010 0.001 PHE B 35 TRP 0.007 0.001 TRP D 868 HIS 0.006 0.001 HIS C 556 Details of bonding type rmsd covalent geometry : bond 0.00262 (22929) covalent geometry : angle 0.57153 (31524) SS BOND : bond 0.00102 ( 1) SS BOND : angle 0.94164 ( 2) hydrogen bonds : bond 0.03106 ( 1156) hydrogen bonds : angle 4.46434 ( 3202) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 128 time to evaluate : 0.871 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 690 MET cc_start: 0.8960 (mtt) cc_final: 0.8522 (mpp) REVERT: D 102 MET cc_start: 0.8188 (mtp) cc_final: 0.7768 (ttp) REVERT: D 130 MET cc_start: 0.8896 (ppp) cc_final: 0.7807 (ppp) REVERT: D 816 THR cc_start: 0.8769 (OUTLIER) cc_final: 0.8538 (p) REVERT: D 822 MET cc_start: 0.8978 (ptt) cc_final: 0.8578 (ppp) outliers start: 42 outliers final: 31 residues processed: 163 average time/residue: 0.1332 time to fit residues: 37.4312 Evaluate side-chains 156 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 124 time to evaluate : 0.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain C residue 555 VAL Chi-restraints excluded: chain C residue 556 HIS Chi-restraints excluded: chain C residue 568 THR Chi-restraints excluded: chain C residue 731 SER Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 823 LEU Chi-restraints excluded: chain C residue 1126 VAL Chi-restraints excluded: chain C residue 1191 LEU Chi-restraints excluded: chain C residue 1195 VAL Chi-restraints excluded: chain D residue 60 LYS Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 492 SER Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 637 VAL Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 832 VAL Chi-restraints excluded: chain D residue 843 VAL Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 1017 VAL Chi-restraints excluded: chain D residue 1209 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 320 random chunks: chunk 125 optimal weight: 40.0000 chunk 192 optimal weight: 20.0000 chunk 91 optimal weight: 6.9990 chunk 32 optimal weight: 8.9990 chunk 107 optimal weight: 10.0000 chunk 83 optimal weight: 10.0000 chunk 24 optimal weight: 6.9990 chunk 53 optimal weight: 50.0000 chunk 37 optimal weight: 10.0000 chunk 99 optimal weight: 5.9990 chunk 288 optimal weight: 8.9990 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 804 ASN C 837 HIS ** C 839 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1244 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3098 r_free = 0.3098 target = 0.041728 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2777 r_free = 0.2777 target = 0.033029 restraints weight = 200673.823| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2804 r_free = 0.2804 target = 0.033811 restraints weight = 115960.577| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.2822 r_free = 0.2822 target = 0.034345 restraints weight = 78686.220| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.2837 r_free = 0.2837 target = 0.034756 restraints weight = 59105.379| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.2847 r_free = 0.2847 target = 0.035037 restraints weight = 47455.219| |-----------------------------------------------------------------------------| r_work (final): 0.2835 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8406 moved from start: 0.3231 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.099 22930 Z= 0.283 Angle : 0.676 14.470 31526 Z= 0.348 Chirality : 0.043 0.182 3842 Planarity : 0.004 0.047 3969 Dihedral : 13.969 87.602 4132 Min Nonbonded Distance : 1.929 Molprobity Statistics. All-atom Clashscore : 14.10 Ramachandran Plot: Outliers : 0.10 % Allowed : 6.68 % Favored : 93.22 % Rotamer: Outliers : 2.65 % Allowed : 24.15 % Favored : 73.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.75 % 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: 0.02 (0.16), residues: 3157 helix: 1.73 (0.15), residues: 1211 sheet: -1.30 (0.27), residues: 377 loop : -1.04 (0.16), residues: 1569 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG D 21 TYR 0.020 0.002 TYR C1244 PHE 0.017 0.002 PHE C 160 TRP 0.008 0.001 TRP E 41 HIS 0.010 0.001 HIS C 556 Details of bonding type rmsd covalent geometry : bond 0.00584 (22929) covalent geometry : angle 0.67622 (31524) SS BOND : bond 0.00530 ( 1) SS BOND : angle 1.00436 ( 2) hydrogen bonds : bond 0.04186 ( 1156) hydrogen bonds : angle 4.75616 ( 3202) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6314 Ramachandran restraints generated. 3157 Oldfield, 0 Emsley, 3157 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 166 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 123 time to evaluate : 0.896 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 35 PHE cc_start: 0.9026 (t80) cc_final: 0.8748 (t80) REVERT: C 134 MET cc_start: 0.8896 (tmm) cc_final: 0.8509 (tmm) REVERT: C 690 MET cc_start: 0.9021 (mtt) cc_final: 0.8784 (mtt) REVERT: D 60 LYS cc_start: 0.8381 (OUTLIER) cc_final: 0.7820 (mmtm) REVERT: D 102 MET cc_start: 0.8336 (mtp) cc_final: 0.7800 (ttp) REVERT: D 130 MET cc_start: 0.8912 (ppp) cc_final: 0.7833 (ppp) REVERT: D 816 THR cc_start: 0.8908 (OUTLIER) cc_final: 0.8617 (p) REVERT: D 822 MET cc_start: 0.9043 (ptt) cc_final: 0.8592 (ppp) outliers start: 43 outliers final: 39 residues processed: 161 average time/residue: 0.1343 time to fit residues: 37.2285 Evaluate side-chains 162 residues out of total 2674 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 121 time to evaluate : 0.855 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 129 VAL Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain C residue 143 ASN Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 451 ASP Chi-restraints excluded: chain C residue 555 VAL Chi-restraints excluded: chain C residue 556 HIS Chi-restraints excluded: chain C residue 568 THR Chi-restraints excluded: chain C residue 731 SER Chi-restraints excluded: chain C residue 804 ASN Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 810 MET Chi-restraints excluded: chain C residue 823 LEU Chi-restraints excluded: chain C residue 1126 VAL Chi-restraints excluded: chain C residue 1191 LEU Chi-restraints excluded: chain C residue 1195 VAL Chi-restraints excluded: chain D residue 60 LYS Chi-restraints excluded: chain D residue 114 ILE Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 262 THR Chi-restraints excluded: chain D residue 263 SER Chi-restraints excluded: chain D residue 354 VAL Chi-restraints excluded: chain D residue 357 VAL Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 492 SER Chi-restraints excluded: chain D residue 545 HIS Chi-restraints excluded: chain D residue 569 ILE Chi-restraints excluded: chain D residue 637 VAL Chi-restraints excluded: chain D residue 718 SER Chi-restraints excluded: chain D residue 740 LEU Chi-restraints excluded: chain D residue 816 THR Chi-restraints excluded: chain D residue 843 VAL Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 1017 VAL Chi-restraints excluded: chain D residue 1209 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 320 random chunks: chunk 278 optimal weight: 4.9990 chunk 137 optimal weight: 10.0000 chunk 190 optimal weight: 0.6980 chunk 154 optimal weight: 6.9990 chunk 15 optimal weight: 10.0000 chunk 37 optimal weight: 0.2980 chunk 98 optimal weight: 3.9990 chunk 253 optimal weight: 50.0000 chunk 132 optimal weight: 5.9990 chunk 68 optimal weight: 30.0000 chunk 31 optimal weight: 20.0000 overall best weight: 3.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 837 HIS ** C 839 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 777 HIS ** 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 = 0.3102 r_free = 0.3102 target = 0.041825 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.2779 r_free = 0.2779 target = 0.033104 restraints weight = 202642.122| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.2805 r_free = 0.2805 target = 0.033871 restraints weight = 118306.874| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2823 r_free = 0.2823 target = 0.034385 restraints weight = 80588.777| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.2838 r_free = 0.2838 target = 0.034778 restraints weight = 61188.407| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.2847 r_free = 0.2847 target = 0.035033 restraints weight = 49757.618| |-----------------------------------------------------------------------------| r_work (final): 0.2833 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8411 moved from start: 0.3222 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.205 22930 Z= 0.283 Angle : 0.806 59.193 31526 Z= 0.446 Chirality : 0.044 0.904 3842 Planarity : 0.004 0.054 3969 Dihedral : 13.980 87.623 4132 Min Nonbonded Distance : 1.929 Molprobity Statistics. All-atom Clashscore : 15.11 Ramachandran Plot: Outliers : 0.10 % Allowed : 6.65 % Favored : 93.25 % Rotamer: Outliers : 3.02 % Allowed : 24.03 % Favored : 72.95 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.75 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.00 (0.15), residues: 3157 helix: 1.72 (0.15), residues: 1211 sheet: -1.30 (0.26), residues: 377 loop : -1.05 (0.16), residues: 1569 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG D 21 TYR 0.019 0.002 TYR C1244 PHE 0.016 0.002 PHE C 160 TRP 0.007 0.001 TRP E 41 HIS 0.010 0.001 HIS C 556 Details of bonding type rmsd covalent geometry : bond 0.00587 (22929) covalent geometry : angle 0.80573 (31524) SS BOND : bond 0.00491 ( 1) SS BOND : angle 1.01593 ( 2) hydrogen bonds : bond 0.04185 ( 1156) hydrogen bonds : angle 4.75942 ( 3202) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3559.31 seconds wall clock time: 62 minutes 28.41 seconds (3748.41 seconds total)