Starting phenix.real_space_refine on Sun Jul 5 07:14:33 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/8fix_29212/07_2026/8fix_29212.cif Found real_map, /net/cci-nas-00/data/ceres_data/8fix_29212/07_2026/8fix_29212.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8fix_29212/07_2026/8fix_29212.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8fix_29212/07_2026/8fix_29212.cif" restraint_files = "/net/cci-nas-00/data/ceres_data/8fix_29212/07_2026/8fix_29212.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/8fix_29212/07_2026/8fix_29212.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8fix_29212/07_2026/8fix_29212.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8fix_29212/07_2026/8fix_29212.map" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.018 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: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 49 5.49 5 Mg 1 5.21 5 S 106 5.16 5 C 16099 2.51 5 N 4589 2.21 5 O 5097 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 10 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 25943 Number of models: 1 Model: "" Number of chains: 9 Chain: "N" Number of atoms: 304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 304 Classifications: {'DNA': 15} Link IDs: {'rna3p': 14} Chain: "T" Number of atoms: 478 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 478 Classifications: {'DNA': 23} Link IDs: {'rna3p': 22} Chain: "A" Number of atoms: 1768 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1768 Classifications: {'peptide': 228} Link IDs: {'PTRANS': 9, 'TRANS': 218} Chain: "B" Number of atoms: 1772 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1772 Classifications: {'peptide': 229} Link IDs: {'PTRANS': 9, 'TRANS': 219} Chain: "C" Number of atoms: 10407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1319, 10407 Classifications: {'peptide': 1319} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 55, 'TRANS': 1263} Chain breaks: 1 Chain: "D" Number of atoms: 10397 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1336, 10397 Classifications: {'peptide': 1336} Link IDs: {'PTRANS': 54, 'TRANS': 1281} Chain breaks: 2 Chain: "R" Number of atoms: 232 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 232 Classifications: {'RNA': 11} Modifications used: {'rna3p_pur': 5, 'rna3p_pyr': 6} Link IDs: {'rna3p': 10} Chain: "E" Number of atoms: 582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 582 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 2, 'TRANS': 70} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' MG': 1, ' ZN': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 15192 SG CYS D 72 102.008 116.349 90.749 1.00152.51 S ATOM 15300 SG CYS D 85 105.244 114.694 91.817 1.00144.54 S ATOM 15324 SG CYS D 88 102.262 113.409 92.321 1.00142.40 S ATOM 21012 SG CYS D 814 98.399 46.905 89.581 1.00 89.14 S ATOM 21577 SG CYS D 888 96.216 50.059 89.744 1.00 79.14 S ATOM 21628 SG CYS D 895 97.576 48.839 86.450 1.00 64.64 S ATOM 21649 SG CYS D 898 94.844 46.847 88.193 1.00 65.60 S Time building chain proxies: 4.87, per 1000 atoms: 0.19 Number of scatterers: 25943 At special positions: 0 Unit cell: (136.018, 147.594, 167.852, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 S 106 16.00 P 49 15.00 Mg 1 11.99 O 5097 8.00 N 4589 7.00 C 16099 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.65 Conformation dependent library (CDL) restraints added in 1.2 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D1501 " pdb="ZN ZN D1501 " - pdb=" SG CYS D 85 " pdb="ZN ZN D1501 " - pdb=" SG CYS D 88 " pdb="ZN ZN D1501 " - pdb=" SG CYS D 72 " pdb=" ZN D1502 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 895 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 814 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 898 " pdb="ZN ZN D1502 " - pdb=" SG CYS D 888 " Number of angles added : 6 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5880 Finding SS restraints... Secondary structure from input PDB file: 102 helices and 45 sheets defined 38.8% alpha, 12.2% beta 9 base pairs and 29 stacking pairs defined. Time for finding SS restraints: 3.20 Creating SS restraints... Processing helix chain 'A' and resid 34 through 50 Processing helix chain 'A' and resid 77 through 87 Processing helix chain 'A' and resid 113 through 115 No H-bonds generated for 'chain 'A' and resid 113 through 115' Processing helix chain 'A' and resid 154 through 162 removed outlier: 3.826A pdb=" N HIS A 160 " --> pdb=" O SER A 156 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 233 removed outlier: 3.590A pdb=" N ALA A 230 " --> pdb=" O GLU A 226 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE A 231 " --> pdb=" O GLN A 227 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ASP A 233 " --> pdb=" O GLU A 229 " (cutoff:3.500A) Processing helix chain 'B' and resid 34 through 50 Processing helix chain 'B' and resid 77 through 87 Processing helix chain 'B' and resid 111 through 115 removed outlier: 3.540A pdb=" N ASP B 114 " --> pdb=" O THR B 111 " (cutoff:3.500A) Processing helix chain 'B' and resid 154 through 161 removed outlier: 3.610A pdb=" N ARG B 158 " --> pdb=" O PRO B 154 " (cutoff:3.500A) Processing helix chain 'B' and resid 212 through 230 Processing helix chain 'C' and resid 5 through 10 removed outlier: 3.583A pdb=" N LYS C 9 " --> pdb=" O THR C 6 " (cutoff:3.500A) Processing helix chain 'C' and resid 28 through 39 Processing helix chain 'C' and resid 48 through 57 Processing helix chain 'C' and resid 81 through 89 Processing helix chain 'C' and resid 206 through 213 Processing helix chain 'C' and resid 216 through 225 Processing helix chain 'C' and resid 242 through 247 Processing helix chain 'C' and resid 270 through 281 Processing helix chain 'C' and resid 288 through 295 Processing helix chain 'C' and resid 318 through 328 Processing helix chain 'C' and resid 345 through 354 Processing helix chain 'C' and resid 358 through 371 Processing helix chain 'C' and resid 377 through 390 removed outlier: 4.135A pdb=" N PHE C 389 " --> pdb=" O PHE C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 398 through 409 Processing helix chain 'C' and resid 421 through 438 Processing helix chain 'C' and resid 455 through 481 removed outlier: 4.404A pdb=" N ARG C 473 " --> pdb=" O VAL C 469 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N ALA C 474 " --> pdb=" O ARG C 470 " (cutoff:3.500A) Processing helix chain 'C' and resid 488 through 493 Processing helix chain 'C' and resid 495 through 508 Processing helix chain 'C' and resid 519 through 527 Processing helix chain 'C' and resid 607 through 612 removed outlier: 3.883A pdb=" N GLY C 612 " --> pdb=" O ALA C 608 " (cutoff:3.500A) Processing helix chain 'C' and resid 664 through 668 removed outlier: 3.792A pdb=" N LEU C 667 " --> pdb=" O GLY C 664 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE C 668 " --> pdb=" O ALA C 665 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 664 through 668' Processing helix chain 'C' and resid 670 through 674 Processing helix chain 'C' and resid 675 through 688 Processing helix chain 'C' and resid 704 through 712 Processing helix chain 'C' and resid 819 through 826 removed outlier: 4.189A pdb=" N VAL C 823 " --> pdb=" O SER C 819 " (cutoff:3.500A) Processing helix chain 'C' and resid 858 through 863 Processing helix chain 'C' and resid 942 through 981 Processing helix chain 'C' and resid 986 through 991 Processing helix chain 'C' and resid 1005 through 1038 Processing helix chain 'C' and resid 1101 through 1106 removed outlier: 4.199A pdb=" N SER C1105 " --> pdb=" O LEU C1101 " (cutoff:3.500A) Processing helix chain 'C' and resid 1109 through 1134 removed outlier: 4.067A pdb=" N LEU C1113 " --> pdb=" O ILE C1109 " (cutoff:3.500A) Processing helix chain 'C' and resid 1137 through 1151 removed outlier: 3.751A pdb=" N LEU C1141 " --> pdb=" O GLU C1137 " (cutoff:3.500A) Processing helix chain 'C' and resid 1160 through 1164 Processing helix chain 'C' and resid 1165 through 1177 Processing helix chain 'C' and resid 1185 through 1189 removed outlier: 4.354A pdb=" N GLY C1189 " --> pdb=" O VAL C1186 " (cutoff:3.500A) Processing helix chain 'C' and resid 1191 through 1202 Processing helix chain 'C' and resid 1238 through 1243 Processing helix chain 'C' and resid 1271 through 1281 Processing helix chain 'C' and resid 1284 through 1293 Processing helix chain 'C' and resid 1297 through 1311 Processing helix chain 'C' and resid 1320 through 1333 Processing helix chain 'D' and resid 26 through 34 Processing helix chain 'D' and resid 58 through 63 removed outlier: 3.756A pdb=" N PHE D 62 " --> pdb=" O CYS D 58 " (cutoff:3.500A) Processing helix chain 'D' and resid 96 through 101 Processing helix chain 'D' and resid 113 through 118 Processing helix chain 'D' and resid 122 through 129 Processing helix chain 'D' and resid 131 through 140 Processing helix chain 'D' and resid 161 through 172 Processing helix chain 'D' and resid 181 through 192 Processing helix chain 'D' and resid 194 through 208 Processing helix chain 'D' and resid 210 through 230 Processing helix chain 'D' and resid 233 through 238 Processing helix chain 'D' and resid 263 through 283 Processing helix chain 'D' and resid 288 through 308 Processing helix chain 'D' and resid 326 through 332 Processing helix chain 'D' and resid 336 through 341 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 406 through 418 removed outlier: 4.031A pdb=" N ASP D 410 " --> pdb=" O ALA D 406 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU D 418 " --> pdb=" O GLU D 414 " (cutoff:3.500A) Processing helix chain 'D' and resid 450 through 458 removed outlier: 3.702A pdb=" N CYS D 454 " --> pdb=" O HIS D 450 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ALA D 455 " --> pdb=" O PRO D 451 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA D 456 " --> pdb=" O LEU D 452 " (cutoff:3.500A) Processing helix chain 'D' and resid 473 through 483 Processing helix chain 'D' and resid 503 through 514 Processing helix chain 'D' and resid 529 through 540 Processing helix chain 'D' and resid 573 through 582 removed outlier: 3.672A pdb=" N ALA D 577 " --> pdb=" O THR D 573 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ILE D 582 " --> pdb=" O ILE D 578 " (cutoff:3.500A) Processing helix chain 'D' and resid 597 through 613 Processing helix chain 'D' and resid 614 through 636 Processing helix chain 'D' and resid 649 through 671 removed outlier: 3.604A pdb=" N GLY D 671 " --> pdb=" O GLN D 667 " (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: 4.258A pdb=" N GLY D 782 " --> pdb=" O GLY D 778 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N ALA D 787 " --> pdb=" O LEU D 783 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LEU D 788 " --> pdb=" O ALA D 784 " (cutoff:3.500A) Processing helix chain 'D' and resid 834 through 839 Processing helix chain 'D' and resid 865 through 876 Processing helix chain 'D' and resid 895 through 899 removed outlier: 3.576A pdb=" N CYS D 898 " --> pdb=" O CYS D 895 " (cutoff:3.500A) Processing helix chain 'D' and resid 915 through 925 Processing helix chain 'D' and resid 926 through 928 No H-bonds generated for 'chain 'D' and resid 926 through 928' Processing helix chain 'D' and resid 1068 through 1072 removed outlier: 3.595A pdb=" N GLY D1071 " --> pdb=" O THR D1068 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LYS D1072 " --> pdb=" O ALA D1069 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1068 through 1072' Processing helix chain 'D' and resid 1137 through 1147 Processing helix chain 'D' and resid 1216 through 1225 removed outlier: 3.639A pdb=" N GLY D1225 " --> pdb=" O LEU D1221 " (cutoff:3.500A) Processing helix chain 'D' and resid 1225 through 1245 Processing helix chain 'D' and resid 1250 through 1261 Processing helix chain 'D' and resid 1282 through 1296 Processing helix chain 'D' and resid 1308 through 1313 Processing helix chain 'D' and resid 1318 through 1325 removed outlier: 3.817A pdb=" N ALA D1322 " --> pdb=" O SER D1318 " (cutoff:3.500A) Processing helix chain 'D' and resid 1328 through 1339 Processing helix chain 'D' and resid 1347 through 1354 Processing helix chain 'D' and resid 1360 through 1373 Processing helix chain 'E' and resid 6 through 13 Processing helix chain 'E' and resid 17 through 32 removed outlier: 3.730A pdb=" N GLN E 29 " --> pdb=" O ARG E 25 " (cutoff:3.500A) Processing helix chain 'E' and resid 45 through 57 removed outlier: 3.550A pdb=" N GLY E 57 " --> pdb=" O GLU E 53 " (cutoff:3.500A) Processing helix chain 'E' and resid 60 through 74 removed outlier: 3.615A pdb=" N GLU E 68 " --> pdb=" O LEU E 64 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 13 through 17 removed outlier: 7.621A pdb=" N LEU A 13 " --> pdb=" O GLU A 29 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N GLU A 29 " --> pdb=" O LEU A 13 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASP A 15 " --> pdb=" O THR A 27 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA A 24 " --> pdb=" O MET A 205 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N MET A 205 " --> pdb=" O ALA A 24 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N LEU A 201 " --> pdb=" O LEU A 28 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS A 200 " --> pdb=" O GLU A 188 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLU A 188 " --> pdb=" O LYS A 200 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 97 through 105 removed outlier: 3.849A pdb=" N ILE A 144 " --> pdb=" O LEU A 100 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N MET A 142 " --> pdb=" O LEU A 102 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LYS A 104 " --> pdb=" O ILE A 140 " (cutoff:3.500A) removed outlier: 8.157A pdb=" N SER A 141 " --> pdb=" O ILE A 61 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N ILE A 61 " --> pdb=" O SER A 141 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N ARG A 143 " --> pdb=" O VAL A 59 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N VAL A 59 " --> pdb=" O ARG A 143 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N LYS A 145 " --> pdb=" O THR A 57 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLN A 147 " --> pdb=" O ALA A 55 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ALA A 55 " --> pdb=" O GLN A 147 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 108 through 111 removed outlier: 4.424A pdb=" N CYS A 131 " --> pdb=" O VAL A 110 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 14 through 15 removed outlier: 3.619A pdb=" N ASP B 15 " --> pdb=" O THR B 27 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU B 188 " --> pdb=" O LYS B 200 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLU B 206 " --> pdb=" O ARG B 182 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ARG B 182 " --> pdb=" O GLU B 206 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 54 through 56 removed outlier: 3.728A pdb=" N VAL B 146 " --> pdb=" O VAL B 98 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N VAL B 98 " --> pdb=" O VAL B 146 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 102 through 104 Processing sheet with id=AA7, first strand: chain 'B' and resid 90 through 92 removed outlier: 3.520A pdb=" N ARG B 91 " --> pdb=" O GLU B 122 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLU B 122 " --> pdb=" O ARG B 91 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'B' and resid 108 through 110 removed outlier: 3.691A pdb=" N CYS B 131 " --> pdb=" O VAL B 110 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 152 through 153 removed outlier: 3.567A pdb=" N VAL B 153 " --> pdb=" O ALA B 175 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 13 through 14 removed outlier: 6.572A pdb=" N LYS C 13 " --> pdb=" O ALA C1183 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 66 through 75 removed outlier: 3.726A pdb=" N ARG C 101 " --> pdb=" O GLN C 69 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL C 71 " --> pdb=" O LYS C 99 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N LYS C 99 " --> pdb=" O VAL C 71 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N TYR C 73 " --> pdb=" O ARG C 97 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N ARG C 97 " --> pdb=" O TYR C 73 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N LEU C 75 " --> pdb=" O PRO C 95 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ALA C 94 " --> pdb=" O GLY C 125 " (cutoff:3.500A) removed outlier: 7.418A pdb=" N GLY C 125 " --> pdb=" O ALA C 94 " (cutoff:3.500A) removed outlier: 8.178A pdb=" N LEU C 96 " --> pdb=" O TYR C 123 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N TYR C 123 " --> pdb=" O LEU C 96 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N VAL C 98 " --> pdb=" O GLU C 121 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N GLU C 121 " --> pdb=" O VAL C 98 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 143 through 145 removed outlier: 3.790A pdb=" N VAL C 144 " --> pdb=" O GLN C 513 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLN C 513 " --> pdb=" O VAL C 144 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'C' and resid 451 through 453 removed outlier: 5.891A pdb=" N SER C 147 " --> pdb=" O SER C 531 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 154 through 158 Processing sheet with id=AB6, first strand: chain 'C' and resid 188 through 189 removed outlier: 3.581A pdb=" N ASP C 189 " --> pdb=" O ASN C 193 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ASN C 193 " --> pdb=" O ASP C 189 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 255 through 257 removed outlier: 6.568A pdb=" N ALA C 257 " --> pdb=" O VAL C 261 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N VAL C 261 " --> pdb=" O ALA C 257 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 301 through 302 removed outlier: 7.082A pdb=" N TYR C 301 " --> pdb=" O ILE C 310 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 580 through 581 removed outlier: 4.167A pdb=" N THR C 589 " --> pdb=" O LEU C 606 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LEU C 606 " --> pdb=" O THR C 589 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N GLU C 602 " --> pdb=" O LYS C 593 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 580 through 581 removed outlier: 3.713A pdb=" N MET C 653 " --> pdb=" O ARG C 592 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASP C 654 " --> pdb=" O ALA C 617 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE C 616 " --> pdb=" O ARG C 637 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG C 637 " --> pdb=" O ILE C 616 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL C 634 " --> pdb=" O PHE C 645 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 717 through 718 removed outlier: 3.847A pdb=" N ASP C 781 " --> pdb=" O ALA C 718 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 749 through 752 removed outlier: 7.439A pdb=" N VAL C 733 " --> pdb=" O GLN C 725 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN C 725 " --> pdb=" O VAL C 733 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU C 775 " --> pdb=" O VAL C 724 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 757 through 758 Processing sheet with id=AC5, first strand: chain 'C' and resid 768 through 769 Processing sheet with id=AC6, first strand: chain 'C' and resid 789 through 790 Processing sheet with id=AC7, first strand: chain 'C' and resid 817 through 818 removed outlier: 8.677A pdb=" N ILE C1096 " --> pdb=" O ASN C 799 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N ARG C 801 " --> pdb=" O ILE C1096 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N LEU C1098 " --> pdb=" O ARG C 801 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ALA C 803 " --> pdb=" O LEU C1098 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N THR C1226 " --> pdb=" O PHE C 804 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 830 through 832 Processing sheet with id=AC9, first strand: chain 'C' and resid 835 through 841 removed outlier: 7.075A pdb=" N LEU C 836 " --> pdb=" O LYS C1051 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N LYS C1051 " --> pdb=" O LEU C 836 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N CYS C 838 " --> pdb=" O ILE C1049 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N ILE C1049 " --> pdb=" O CYS C 838 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N SER C 840 " --> pdb=" O LEU C1047 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN C 932 " --> pdb=" O LYS C1051 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N TYR C1053 " --> pdb=" O ASP C 930 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ASP C 930 " --> pdb=" O TYR C1053 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 882 through 884 removed outlier: 7.023A pdb=" N LEU C 918 " --> pdb=" O LEU C 883 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 887 through 888 Processing sheet with id=AD3, first strand: chain 'C' and resid 1244 through 1246 Processing sheet with id=AD4, first strand: chain 'C' and resid 1244 through 1246 Processing sheet with id=AD5, first strand: chain 'C' and resid 1336 through 1339 removed outlier: 3.983A pdb=" N LYS D 21 " --> pdb=" O GLU C1338 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 104 through 111 removed outlier: 9.840A pdb=" N LEU D 107 " --> pdb=" O PRO D 243 " (cutoff:3.500A) removed outlier: 10.808A pdb=" N SER D 109 " --> pdb=" O VAL D 241 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N VAL D 241 " --> pdb=" O SER D 109 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'D' and resid 159 through 160 removed outlier: 4.106A pdb=" N VAL D 145 " --> pdb=" O LYS D 179 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS D 179 " --> pdb=" O VAL D 145 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'D' and resid 368 through 369 removed outlier: 5.879A pdb=" N LEU D 368 " --> pdb=" O ILE D 442 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD8 Processing sheet with id=AD9, first strand: chain 'D' and resid 526 through 527 removed outlier: 4.106A pdb=" N ARG D 551 " --> pdb=" O LEU D 527 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'D' and resid 707 through 708 removed outlier: 3.716A pdb=" N ILE D 707 " --> pdb=" O GLU D 714 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'D' and resid 820 through 822 removed outlier: 3.882A pdb=" N VAL D 882 " --> pdb=" O ILE D 820 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N MET D 822 " --> pdb=" O VAL D 880 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL D 880 " --> pdb=" O MET D 822 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 849 through 850 removed outlier: 4.372A pdb=" N ASP D 855 " --> pdb=" O LYS D 850 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 991 through 994 removed outlier: 6.265A pdb=" N LEU D 984 " --> pdb=" O LYS D 992 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N SER D 994 " --> pdb=" O LEU D 982 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N LEU D 982 " --> pdb=" O SER D 994 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N GLU D1009 " --> pdb=" O ILE D 958 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 966 through 967 removed outlier: 3.572A pdb=" N VAL D 966 " --> pdb=" O VAL D 974 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N VAL D 974 " --> pdb=" O VAL D 966 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 1026 through 1027 Processing sheet with id=AE7, first strand: chain 'D' and resid 1077 through 1078 Processing sheet with id=AE8, first strand: chain 'D' and resid 1188 through 1191 removed outlier: 3.528A pdb=" N ILE D1190 " --> pdb=" O ARG D1173 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 1279 through 1281 removed outlier: 7.012A pdb=" N THR D1301 " --> pdb=" O VAL D1267 " (cutoff:3.500A) 996 hydrogen bonds defined for protein. 2826 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 22 hydrogen bonds 44 hydrogen bond angles 0 basepair planarities 9 basepair parallelities 29 stacking parallelities Total time for adding SS restraints: 5.94 Time building geometry restraints manager: 3.43 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 8775 1.35 - 1.47: 5707 1.47 - 1.60: 11716 1.60 - 1.73: 47 1.73 - 1.86: 184 Bond restraints: 26429 Sorted by residual: bond pdb=" N PHE C 812 " pdb=" CA PHE C 812 " ideal model delta sigma weight residual 1.457 1.493 -0.036 1.29e-02 6.01e+03 7.61e+00 bond pdb=" C3' DC T 21 " pdb=" C2' DC T 21 " ideal model delta sigma weight residual 1.516 1.536 -0.020 8.00e-03 1.56e+04 6.53e+00 bond pdb=" N PHE D1325 " pdb=" CA PHE D1325 " ideal model delta sigma weight residual 1.454 1.484 -0.029 1.17e-02 7.31e+03 6.30e+00 bond pdb=" N GLN D1326 " pdb=" CA GLN D1326 " ideal model delta sigma weight residual 1.457 1.489 -0.031 1.29e-02 6.01e+03 5.94e+00 bond pdb=" N MET C 741 " pdb=" CA MET C 741 " ideal model delta sigma weight residual 1.460 1.489 -0.029 1.17e-02 7.31e+03 5.94e+00 ... (remaining 26424 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.68: 35468 2.68 - 5.36: 382 5.36 - 8.04: 48 8.04 - 10.72: 7 10.72 - 13.40: 1 Bond angle restraints: 35906 Sorted by residual: angle pdb=" N ASN D 458 " pdb=" CA ASN D 458 " pdb=" C ASN D 458 " ideal model delta sigma weight residual 111.39 103.84 7.55 1.38e+00 5.25e-01 2.99e+01 angle pdb=" CB MET C 239 " pdb=" CG MET C 239 " pdb=" SD MET C 239 " ideal model delta sigma weight residual 112.70 126.10 -13.40 3.00e+00 1.11e-01 2.00e+01 angle pdb=" CA ARG E 67 " pdb=" CB ARG E 67 " pdb=" CG ARG E 67 " ideal model delta sigma weight residual 114.10 122.69 -8.59 2.00e+00 2.50e-01 1.85e+01 angle pdb=" C GLN D1326 " pdb=" N GLU D1327 " pdb=" CA GLU D1327 " ideal model delta sigma weight residual 120.94 127.53 -6.59 1.57e+00 4.06e-01 1.76e+01 angle pdb=" N3 DT T 5 " pdb=" C4 DT T 5 " pdb=" O4 DT T 5 " ideal model delta sigma weight residual 119.90 122.39 -2.49 6.00e-01 2.78e+00 1.72e+01 ... (remaining 35901 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.42: 15803 35.42 - 70.83: 306 70.83 - 106.25: 32 106.25 - 141.67: 1 141.67 - 177.09: 1 Dihedral angle restraints: 16143 sinusoidal: 7001 harmonic: 9142 Sorted by residual: dihedral pdb=" CA PRO C1185 " pdb=" C PRO C1185 " pdb=" N VAL C1186 " pdb=" CA VAL C1186 " ideal model delta harmonic sigma weight residual -180.00 -152.26 -27.74 0 5.00e+00 4.00e-02 3.08e+01 dihedral pdb=" O4' U R 11 " pdb=" C1' U R 11 " pdb=" N1 U R 11 " pdb=" C2 U R 11 " ideal model delta sinusoidal sigma weight residual -160.00 -89.13 -70.87 1 1.50e+01 4.44e-03 2.87e+01 dihedral pdb=" CA ALA C 746 " pdb=" C ALA C 746 " pdb=" N GLY C 747 " pdb=" CA GLY C 747 " ideal model delta harmonic sigma weight residual 180.00 154.24 25.76 0 5.00e+00 4.00e-02 2.66e+01 ... (remaining 16140 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.056: 3329 0.056 - 0.112: 657 0.112 - 0.167: 101 0.167 - 0.223: 14 0.223 - 0.279: 4 Chirality restraints: 4105 Sorted by residual: chirality pdb=" CA PHE B 35 " pdb=" N PHE B 35 " pdb=" C PHE B 35 " pdb=" CB PHE B 35 " both_signs ideal model delta sigma weight residual False 2.51 2.79 -0.28 2.00e-01 2.50e+01 1.95e+00 chirality pdb=" CA GLU C1274 " pdb=" N GLU C1274 " pdb=" C GLU C1274 " pdb=" CB GLU C1274 " both_signs ideal model delta sigma weight residual False 2.51 2.24 0.27 2.00e-01 2.50e+01 1.81e+00 chirality pdb=" CA ARG E 67 " pdb=" N ARG E 67 " pdb=" C ARG E 67 " pdb=" CB ARG E 67 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.49e+00 ... (remaining 4102 not shown) Planarity restraints: 4535 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLU C 775 " 0.058 5.00e-02 4.00e+02 8.89e-02 1.27e+01 pdb=" N PRO C 776 " -0.154 5.00e-02 4.00e+02 pdb=" CA PRO C 776 " 0.047 5.00e-02 4.00e+02 pdb=" CD PRO C 776 " 0.048 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE C 127 " -0.055 5.00e-02 4.00e+02 8.13e-02 1.06e+01 pdb=" N PRO C 128 " 0.140 5.00e-02 4.00e+02 pdb=" CA PRO C 128 " -0.041 5.00e-02 4.00e+02 pdb=" CD PRO C 128 " -0.044 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA C 94 " 0.049 5.00e-02 4.00e+02 7.56e-02 9.13e+00 pdb=" N PRO C 95 " -0.131 5.00e-02 4.00e+02 pdb=" CA PRO C 95 " 0.040 5.00e-02 4.00e+02 pdb=" CD PRO C 95 " 0.041 5.00e-02 4.00e+02 ... (remaining 4532 not shown) Histogram of nonbonded interaction distances: 1.93 - 2.53: 175 2.53 - 3.12: 18993 3.12 - 3.71: 40404 3.71 - 4.31: 52890 4.31 - 4.90: 87957 Nonbonded interactions: 200419 Sorted by model distance: nonbonded pdb=" OD1 ASP D 460 " pdb=" OD2 ASP D 464 " model vdw 1.933 3.040 nonbonded pdb=" CE2 PHE C 812 " pdb=" CB PRO D 451 " model vdw 2.042 3.740 nonbonded pdb=" OD1 ASP D 464 " pdb="MG MG D1503 " model vdw 2.103 2.170 nonbonded pdb=" O PHE B 35 " pdb=" OG1 THR B 38 " model vdw 2.111 3.040 nonbonded pdb=" OG SER C 759 " pdb=" OG1 THR C 763 " model vdw 2.127 3.040 ... (remaining 200414 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 7 through 232) selection = (chain 'B' and resid 7 through 232) } 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: 1.150 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 0.360 Check model and map are aligned: 0.070 Set scattering table: 0.050 Process input model: 29.930 Find NCS groups from input model: 0.250 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:1.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.280 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6538 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 26436 Z= 0.172 Angle : 0.706 13.404 35912 Z= 0.392 Chirality : 0.046 0.279 4105 Planarity : 0.005 0.089 4535 Dihedral : 14.258 177.085 10263 Min Nonbonded Distance : 1.933 Molprobity Statistics. All-atom Clashscore : 14.02 Ramachandran Plot: Outliers : 0.16 % Allowed : 12.78 % Favored : 87.06 % Rotamer: Outliers : 0.07 % Allowed : 0.44 % Favored : 99.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -2.81 (0.13), residues: 3169 helix: -0.22 (0.14), residues: 1173 sheet: -1.94 (0.27), residues: 326 loop : -3.22 (0.12), residues: 1670 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG A 170 TYR 0.020 0.001 TYR A 152 PHE 0.024 0.001 PHE C 230 TRP 0.040 0.002 TRP D 409 HIS 0.016 0.001 HIS D 80 Details of bonding type rmsd/Z covalent geometry : bond 0.00293 / 0.17 (26429) covalent geometry : angle 0.70577 / 0.39 (35906) hydrogen bonds : bond 0.16131 / 17.36 ( 1012) hydrogen bonds : angle 6.21212 / 5.05 ( 2870) metal coordination : bond 0.03275 / 2.25 ( 7) metal coordination : angle 1.07531 / 1.89 ( 6) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 376 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 374 time to evaluate : 0.921 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 86 LYS cc_start: 0.8438 (mtpt) cc_final: 0.8120 (ttmt) REVERT: C 239 MET cc_start: 0.7824 (mmp) cc_final: 0.7239 (mmp) REVERT: C 285 ILE cc_start: 0.8526 (pt) cc_final: 0.8030 (mm) REVERT: C 311 CYS cc_start: 0.6307 (p) cc_final: 0.5526 (p) REVERT: C 547 VAL cc_start: 0.9024 (m) cc_final: 0.8810 (t) REVERT: C 805 MET cc_start: 0.6822 (ptm) cc_final: 0.6555 (ptt) REVERT: C 850 ILE cc_start: 0.5128 (mm) cc_final: 0.4857 (mp) REVERT: C 1216 ARG cc_start: 0.6790 (tpt90) cc_final: 0.6586 (mtt-85) REVERT: C 1276 TRP cc_start: 0.6255 (m-10) cc_final: 0.5863 (m-10) REVERT: C 1304 MET cc_start: 0.6594 (tmm) cc_final: 0.6362 (ttt) REVERT: D 180 MET cc_start: 0.3431 (tpt) cc_final: 0.2952 (tpt) REVERT: D 330 MET cc_start: 0.7849 (ppp) cc_final: 0.7467 (ptm) REVERT: D 973 LEU cc_start: 0.8271 (mt) cc_final: 0.7545 (mp) REVERT: D 1040 MET cc_start: 0.1275 (mmm) cc_final: 0.0642 (mmt) REVERT: D 1275 LEU cc_start: 0.8399 (tt) cc_final: 0.8112 (mp) REVERT: E 30 MET cc_start: 0.4118 (mmp) cc_final: 0.3828 (mmp) outliers start: 2 outliers final: 0 residues processed: 375 average time/residue: 0.1701 time to fit residues: 101.4889 Evaluate side-chains 255 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 255 time to evaluate : 0.931 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 197 optimal weight: 6.9990 chunk 215 optimal weight: 2.9990 chunk 20 optimal weight: 4.9990 chunk 132 optimal weight: 0.9990 chunk 261 optimal weight: 0.0470 chunk 248 optimal weight: 0.0040 chunk 207 optimal weight: 10.0000 chunk 155 optimal weight: 0.9990 chunk 244 optimal weight: 10.0000 chunk 183 optimal weight: 1.9990 chunk 298 optimal weight: 0.6980 overall best weight: 0.5494 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 93 GLN ** B 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 551 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 618 GLN C 686 GLN C1236 ASN D 232 ASN ** D1010 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 = 0.4310 r_free = 0.4310 target = 0.123677 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.3805 r_free = 0.3805 target = 0.093569 restraints weight = 74544.704| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 51)----------------| | r_work = 0.3862 r_free = 0.3862 target = 0.096637 restraints weight = 40477.885| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 75)----------------| | r_work = 0.3900 r_free = 0.3900 target = 0.098735 restraints weight = 27010.477| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.3923 r_free = 0.3923 target = 0.099957 restraints weight = 20839.829| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3938 r_free = 0.3938 target = 0.100830 restraints weight = 17813.548| |-----------------------------------------------------------------------------| r_work (final): 0.3931 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6692 moved from start: 0.1297 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 26436 Z= 0.126 Angle : 0.630 11.389 35912 Z= 0.320 Chirality : 0.044 0.278 4105 Planarity : 0.005 0.058 4535 Dihedral : 10.649 176.566 4029 Min Nonbonded Distance : 1.974 Molprobity Statistics. All-atom Clashscore : 11.35 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.09 % Favored : 93.88 % Rotamer: Outliers : 1.07 % Allowed : 8.95 % Favored : 89.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -2.07 (0.14), residues: 3169 helix: 0.45 (0.15), residues: 1181 sheet: -1.45 (0.28), residues: 327 loop : -2.87 (0.13), residues: 1661 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG B 158 TYR 0.018 0.001 TYR B 177 PHE 0.034 0.001 PHE C 812 TRP 0.016 0.001 TRP C 997 HIS 0.010 0.001 HIS D 80 Details of bonding type rmsd/Z covalent geometry : bond 0.00268 / 0.13 (26429) covalent geometry : angle 0.62905 / 0.32 (35906) hydrogen bonds : bond 0.04433 / 4.59 ( 1012) hydrogen bonds : angle 4.94615 / 4.29 ( 2870) metal coordination : bond 0.00278 / 0.22 ( 7) metal coordination : angle 1.95560 / 3.64 ( 6) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 312 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 283 time to evaluate : 0.906 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 850 ILE cc_start: 0.5519 (mm) cc_final: 0.4967 (mm) REVERT: C 1216 ARG cc_start: 0.7058 (tpt90) cc_final: 0.6710 (mtt-85) REVERT: C 1304 MET cc_start: 0.6586 (tmm) cc_final: 0.6175 (ttt) REVERT: D 29 MET cc_start: 0.8685 (ppp) cc_final: 0.8192 (ppp) REVERT: D 180 MET cc_start: 0.3448 (tpt) cc_final: 0.2993 (tpt) REVERT: D 196 GLN cc_start: 0.9097 (mp10) cc_final: 0.8896 (mp10) REVERT: D 321 LYS cc_start: 0.6901 (tptt) cc_final: 0.5824 (tptp) REVERT: D 973 LEU cc_start: 0.8704 (mt) cc_final: 0.8176 (mp) REVERT: D 1025 MET cc_start: 0.6787 (pmm) cc_final: 0.6106 (ppp) REVERT: D 1099 TYR cc_start: 0.6318 (OUTLIER) cc_final: 0.4913 (m-80) outliers start: 29 outliers final: 14 residues processed: 293 average time/residue: 0.1651 time to fit residues: 78.7783 Evaluate side-chains 271 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 256 time to evaluate : 1.241 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 93 GLN Chi-restraints excluded: chain A residue 128 HIS Chi-restraints excluded: chain A residue 142 MET Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 124 MET Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain C residue 388 LEU Chi-restraints excluded: chain C residue 551 HIS Chi-restraints excluded: chain C residue 1273 MET Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 1099 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 283 optimal weight: 20.0000 chunk 236 optimal weight: 0.6980 chunk 96 optimal weight: 1.9990 chunk 152 optimal weight: 0.9980 chunk 241 optimal weight: 0.9980 chunk 213 optimal weight: 0.8980 chunk 313 optimal weight: 7.9990 chunk 17 optimal weight: 7.9990 chunk 226 optimal weight: 0.9990 chunk 224 optimal weight: 4.9990 chunk 215 optimal weight: 4.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 41 ASN ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 93 GLN B 37 HIS C 65 ASN ** C 551 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 658 GLN C1023 HIS C1236 ASN C1288 GLN ** D1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4280 r_free = 0.4280 target = 0.121629 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3764 r_free = 0.3764 target = 0.091918 restraints weight = 74734.700| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.095122 restraints weight = 45158.910| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3854 r_free = 0.3854 target = 0.096617 restraints weight = 27118.703| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3859 r_free = 0.3859 target = 0.096825 restraints weight = 23489.242| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3863 r_free = 0.3863 target = 0.097011 restraints weight = 20941.324| |-----------------------------------------------------------------------------| r_work (final): 0.3848 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6816 moved from start: 0.1725 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 26436 Z= 0.122 Angle : 0.585 12.996 35912 Z= 0.298 Chirality : 0.043 0.310 4105 Planarity : 0.004 0.056 4535 Dihedral : 10.712 174.035 4029 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 10.83 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.31 % Favored : 93.66 % Rotamer: Outliers : 1.84 % Allowed : 11.34 % Favored : 86.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.73 (0.14), residues: 3169 helix: 0.72 (0.15), residues: 1187 sheet: -1.28 (0.28), residues: 332 loop : -2.68 (0.13), residues: 1650 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG B 44 TYR 0.027 0.001 TYR C1213 PHE 0.029 0.001 PHE C 253 TRP 0.011 0.001 TRP D1020 HIS 0.011 0.001 HIS C1023 Details of bonding type rmsd/Z covalent geometry : bond 0.00267 / 0.12 (26429) covalent geometry : angle 0.58438 / 0.30 (35906) hydrogen bonds : bond 0.03804 / 4.04 ( 1012) hydrogen bonds : angle 4.65911 / 4.09 ( 2870) metal coordination : bond 0.00266 / 0.26 ( 7) metal coordination : angle 1.59521 / 2.96 ( 6) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 315 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 265 time to evaluate : 0.953 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 41 ASN cc_start: 0.7509 (OUTLIER) cc_final: 0.7283 (t0) REVERT: A 43 LEU cc_start: 0.4712 (OUTLIER) cc_final: 0.4310 (mm) REVERT: A 231 PHE cc_start: 0.7479 (t80) cc_final: 0.7182 (t80) REVERT: C 124 MET cc_start: 0.6583 (OUTLIER) cc_final: 0.5957 (ppp) REVERT: C 366 ILE cc_start: 0.7998 (mm) cc_final: 0.7793 (mm) REVERT: C 741 MET cc_start: 0.7392 (mmm) cc_final: 0.6992 (mmt) REVERT: C 805 MET cc_start: 0.7383 (OUTLIER) cc_final: 0.6784 (ppp) REVERT: C 850 ILE cc_start: 0.5692 (mm) cc_final: 0.5344 (mp) REVERT: C 953 LEU cc_start: 0.8974 (tt) cc_final: 0.8587 (pp) REVERT: C 1023 HIS cc_start: 0.8225 (m170) cc_final: 0.8003 (m-70) REVERT: C 1216 ARG cc_start: 0.7249 (tpt90) cc_final: 0.6895 (mtt-85) REVERT: C 1304 MET cc_start: 0.6981 (tmm) cc_final: 0.6320 (ttt) REVERT: D 29 MET cc_start: 0.8679 (ppp) cc_final: 0.8255 (ppp) REVERT: D 80 HIS cc_start: 0.7086 (t-90) cc_final: 0.6156 (p-80) REVERT: D 118 LYS cc_start: 0.6393 (tptm) cc_final: 0.6183 (tptt) REVERT: D 180 MET cc_start: 0.3675 (tpt) cc_final: 0.3179 (tpt) REVERT: D 321 LYS cc_start: 0.7123 (tptt) cc_final: 0.6003 (tptp) REVERT: D 973 LEU cc_start: 0.8721 (mt) cc_final: 0.8141 (mp) REVERT: D 1025 MET cc_start: 0.6847 (pmm) cc_final: 0.6188 (ppp) REVERT: D 1040 MET cc_start: 0.2219 (mmm) cc_final: 0.1933 (mmt) REVERT: D 1099 TYR cc_start: 0.5884 (OUTLIER) cc_final: 0.4370 (m-80) REVERT: D 1275 LEU cc_start: 0.7793 (mp) cc_final: 0.7271 (tt) REVERT: E 31 GLN cc_start: 0.6904 (tm-30) cc_final: 0.6532 (mt0) REVERT: E 32 VAL cc_start: 0.6818 (OUTLIER) cc_final: 0.5372 (t) outliers start: 50 outliers final: 25 residues processed: 289 average time/residue: 0.1704 time to fit residues: 80.5590 Evaluate side-chains 276 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 245 time to evaluate : 0.997 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 41 ASN Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 128 HIS Chi-restraints excluded: chain B residue 37 HIS Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 178 SER Chi-restraints excluded: chain C residue 71 VAL Chi-restraints excluded: chain C residue 124 MET Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain C residue 388 LEU Chi-restraints excluded: chain C residue 551 HIS Chi-restraints excluded: chain C residue 788 SER Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 952 GLN Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 606 ASN Chi-restraints excluded: chain D residue 801 VAL Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 1034 PHE Chi-restraints excluded: chain D residue 1099 TYR Chi-restraints excluded: chain D residue 1107 VAL Chi-restraints excluded: chain D residue 1221 LEU Chi-restraints excluded: chain D residue 1342 ASP Chi-restraints excluded: chain E residue 32 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 302 optimal weight: 2.9990 chunk 170 optimal weight: 9.9990 chunk 92 optimal weight: 4.9990 chunk 59 optimal weight: 5.9990 chunk 114 optimal weight: 4.9990 chunk 176 optimal weight: 4.9990 chunk 287 optimal weight: 5.9990 chunk 12 optimal weight: 4.9990 chunk 25 optimal weight: 0.2980 chunk 19 optimal weight: 7.9990 chunk 6 optimal weight: 10.0000 overall best weight: 3.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 93 GLN ** B 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 276 GLN C 406 ASN ** C 686 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 824 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1236 ASN D 861 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4130 r_free = 0.4130 target = 0.111812 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3559 r_free = 0.3559 target = 0.081425 restraints weight = 76730.356| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3612 r_free = 0.3612 target = 0.083850 restraints weight = 44853.982| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.085053 restraints weight = 28866.720| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3653 r_free = 0.3653 target = 0.085835 restraints weight = 22562.995| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3654 r_free = 0.3654 target = 0.085870 restraints weight = 21051.648| |-----------------------------------------------------------------------------| r_work (final): 0.3614 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7095 moved from start: 0.2813 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.109 26436 Z= 0.272 Angle : 0.773 11.945 35912 Z= 0.401 Chirality : 0.048 0.269 4105 Planarity : 0.006 0.076 4535 Dihedral : 10.965 171.363 4029 Min Nonbonded Distance : 1.704 Molprobity Statistics. All-atom Clashscore : 16.59 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.32 % Favored : 92.65 % Rotamer: Outliers : 3.39 % Allowed : 13.63 % Favored : 82.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.89 (0.14), residues: 3169 helix: 0.40 (0.15), residues: 1174 sheet: -1.34 (0.28), residues: 348 loop : -2.59 (0.14), residues: 1647 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG D1036 TYR 0.024 0.003 TYR C1231 PHE 0.052 0.003 PHE D1034 TRP 0.012 0.003 TRP D1020 HIS 0.043 0.003 HIS B 37 Details of bonding type rmsd/Z covalent geometry : bond 0.00615 / 0.27 (26429) covalent geometry : angle 0.77283 / 0.40 (35906) hydrogen bonds : bond 0.05366 / 5.64 ( 1012) hydrogen bonds : angle 4.98849 / 4.60 ( 2870) metal coordination : bond 0.00790 / 0.80 ( 7) metal coordination : angle 2.53116 / 4.81 ( 6) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 337 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 245 time to evaluate : 1.021 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 LEU cc_start: 0.4539 (OUTLIER) cc_final: 0.4008 (mm) REVERT: C 124 MET cc_start: 0.7195 (OUTLIER) cc_final: 0.6311 (ppp) REVERT: C 144 VAL cc_start: 0.7985 (OUTLIER) cc_final: 0.7727 (t) REVERT: C 741 MET cc_start: 0.7098 (mmm) cc_final: 0.6839 (mmm) REVERT: C 805 MET cc_start: 0.7726 (ptt) cc_final: 0.7283 (ppp) REVERT: C 811 ASN cc_start: 0.9145 (p0) cc_final: 0.8565 (p0) REVERT: C 850 ILE cc_start: 0.6106 (mm) cc_final: 0.5520 (mm) REVERT: C 953 LEU cc_start: 0.9027 (tt) cc_final: 0.8602 (pp) REVERT: C 1023 HIS cc_start: 0.8306 (m170) cc_final: 0.7920 (m90) REVERT: C 1216 ARG cc_start: 0.7136 (tpt90) cc_final: 0.6915 (mtt90) REVERT: C 1232 MET cc_start: 0.7828 (ppp) cc_final: 0.7450 (ppp) REVERT: C 1304 MET cc_start: 0.6679 (tmm) cc_final: 0.5808 (tmm) REVERT: D 29 MET cc_start: 0.8821 (ppp) cc_final: 0.8412 (ppp) REVERT: D 180 MET cc_start: 0.3677 (tpt) cc_final: 0.3230 (tpt) REVERT: D 321 LYS cc_start: 0.7324 (tptt) cc_final: 0.6229 (tptp) REVERT: D 604 MET cc_start: 0.7340 (tmm) cc_final: 0.7067 (tmm) REVERT: D 643 ASP cc_start: 0.7012 (m-30) cc_final: 0.6762 (m-30) REVERT: D 973 LEU cc_start: 0.8520 (mt) cc_final: 0.7887 (mp) REVERT: D 1040 MET cc_start: 0.2281 (mmm) cc_final: 0.2077 (mmt) REVERT: D 1099 TYR cc_start: 0.5954 (OUTLIER) cc_final: 0.3889 (m-80) REVERT: D 1275 LEU cc_start: 0.7979 (mp) cc_final: 0.7441 (tt) REVERT: E 49 ILE cc_start: 0.6111 (OUTLIER) cc_final: 0.5874 (mp) outliers start: 92 outliers final: 60 residues processed: 297 average time/residue: 0.1678 time to fit residues: 81.8354 Evaluate side-chains 292 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 227 time to evaluate : 0.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 81 ILE Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 128 HIS Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain B residue 37 HIS Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 101 THR Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain C residue 24 VAL Chi-restraints excluded: chain C residue 87 ILE Chi-restraints excluded: chain C residue 124 MET Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 196 VAL Chi-restraints excluded: chain C residue 229 ILE Chi-restraints excluded: chain C residue 239 MET Chi-restraints excluded: chain C residue 285 ILE Chi-restraints excluded: chain C residue 388 LEU Chi-restraints excluded: chain C residue 563 THR Chi-restraints excluded: chain C residue 655 VAL Chi-restraints excluded: chain C residue 660 VAL Chi-restraints excluded: chain C residue 677 ASN Chi-restraints excluded: chain C residue 692 THR Chi-restraints excluded: chain C residue 702 THR Chi-restraints excluded: chain C residue 770 CYS Chi-restraints excluded: chain C residue 782 VAL Chi-restraints excluded: chain C residue 796 LEU Chi-restraints excluded: chain C residue 927 THR Chi-restraints excluded: chain C residue 1096 ILE Chi-restraints excluded: chain C residue 1115 THR Chi-restraints excluded: chain C residue 1226 THR Chi-restraints excluded: chain C residue 1254 VAL Chi-restraints excluded: chain C residue 1292 THR Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 283 LEU Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 329 ASP Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 606 ASN Chi-restraints excluded: chain D residue 644 MET Chi-restraints excluded: chain D residue 760 THR Chi-restraints excluded: chain D residue 801 VAL Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 820 ILE Chi-restraints excluded: chain D residue 886 VAL Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 1034 PHE Chi-restraints excluded: chain D residue 1099 TYR Chi-restraints excluded: chain D residue 1107 VAL Chi-restraints excluded: chain D residue 1141 VAL Chi-restraints excluded: chain D residue 1143 ASP Chi-restraints excluded: chain D residue 1221 LEU Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain D residue 1256 ILE Chi-restraints excluded: chain D residue 1342 ASP Chi-restraints excluded: chain E residue 49 ILE Chi-restraints excluded: chain E residue 59 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 123 optimal weight: 0.9980 chunk 283 optimal weight: 0.9990 chunk 191 optimal weight: 0.0980 chunk 88 optimal weight: 0.0570 chunk 129 optimal weight: 0.0670 chunk 213 optimal weight: 0.5980 chunk 214 optimal weight: 0.8980 chunk 39 optimal weight: 2.9990 chunk 226 optimal weight: 0.9980 chunk 233 optimal weight: 3.9990 chunk 98 optimal weight: 0.7980 overall best weight: 0.3236 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 37 HIS C 276 GLN C 686 GLN C1236 ASN D 300 GLN D 419 HIS D 875 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4210 r_free = 0.4210 target = 0.116774 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3662 r_free = 0.3662 target = 0.086453 restraints weight = 75116.528| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3719 r_free = 0.3719 target = 0.089269 restraints weight = 42542.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3747 r_free = 0.3747 target = 0.090705 restraints weight = 26623.036| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3756 r_free = 0.3756 target = 0.091123 restraints weight = 21054.598| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.091190 restraints weight = 19676.611| |-----------------------------------------------------------------------------| r_work (final): 0.3716 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6950 moved from start: 0.2730 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 26436 Z= 0.114 Angle : 0.589 11.633 35912 Z= 0.296 Chirality : 0.044 0.451 4105 Planarity : 0.004 0.070 4535 Dihedral : 10.834 169.970 4029 Min Nonbonded Distance : 1.926 Molprobity Statistics. All-atom Clashscore : 10.98 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.02 % Favored : 94.95 % Rotamer: Outliers : 2.03 % Allowed : 16.28 % Favored : 81.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.42 (0.15), residues: 3169 helix: 0.87 (0.15), residues: 1180 sheet: -1.12 (0.29), residues: 344 loop : -2.38 (0.14), residues: 1645 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 275 TYR 0.022 0.001 TYR D 512 PHE 0.018 0.001 PHE D1034 TRP 0.015 0.001 TRP D1020 HIS 0.012 0.001 HIS B 37 Details of bonding type rmsd/Z covalent geometry : bond 0.00251 / 0.11 (26429) covalent geometry : angle 0.58877 / 0.30 (35906) hydrogen bonds : bond 0.03802 / 4.04 ( 1012) hydrogen bonds : angle 4.49853 / 4.11 ( 2870) metal coordination : bond 0.00187 / 0.18 ( 7) metal coordination : angle 1.70456 / 3.09 ( 6) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 309 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 254 time to evaluate : 1.140 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 LEU cc_start: 0.4493 (OUTLIER) cc_final: 0.4016 (mm) REVERT: C 239 MET cc_start: 0.7757 (OUTLIER) cc_final: 0.7202 (mmp) REVERT: C 688 GLN cc_start: 0.7652 (OUTLIER) cc_final: 0.7443 (pm20) REVERT: C 741 MET cc_start: 0.7096 (mmm) cc_final: 0.6882 (mmm) REVERT: C 805 MET cc_start: 0.7228 (OUTLIER) cc_final: 0.6591 (ppp) REVERT: C 811 ASN cc_start: 0.8921 (p0) cc_final: 0.8526 (p0) REVERT: C 850 ILE cc_start: 0.5843 (mm) cc_final: 0.5529 (mp) REVERT: C 1023 HIS cc_start: 0.8313 (m170) cc_final: 0.7839 (m90) REVERT: C 1232 MET cc_start: 0.7913 (ppp) cc_final: 0.7501 (ppp) REVERT: C 1304 MET cc_start: 0.6721 (tmm) cc_final: 0.5841 (tmm) REVERT: C 1315 MET cc_start: 0.6327 (tmm) cc_final: 0.5392 (ttp) REVERT: D 29 MET cc_start: 0.8664 (ppp) cc_final: 0.8334 (ppp) REVERT: D 118 LYS cc_start: 0.6774 (tptm) cc_final: 0.6564 (tptt) REVERT: D 180 MET cc_start: 0.3510 (tpt) cc_final: 0.2882 (tpt) REVERT: D 321 LYS cc_start: 0.7239 (tptt) cc_final: 0.6289 (tptp) REVERT: D 385 LEU cc_start: 0.8400 (tp) cc_final: 0.8076 (tp) REVERT: D 435 GLN cc_start: 0.6657 (OUTLIER) cc_final: 0.4776 (mp10) REVERT: D 604 MET cc_start: 0.7132 (tmm) cc_final: 0.6862 (tmm) REVERT: D 643 ASP cc_start: 0.6772 (m-30) cc_final: 0.6552 (m-30) REVERT: D 973 LEU cc_start: 0.8680 (mt) cc_final: 0.8073 (mp) REVERT: D 1025 MET cc_start: 0.6589 (ptp) cc_final: 0.5832 (ppp) REVERT: D 1099 TYR cc_start: 0.5653 (OUTLIER) cc_final: 0.3632 (m-80) REVERT: D 1260 MET cc_start: 0.8713 (ttm) cc_final: 0.8242 (ttp) REVERT: D 1275 LEU cc_start: 0.7754 (mp) cc_final: 0.7246 (tt) outliers start: 55 outliers final: 31 residues processed: 289 average time/residue: 0.1619 time to fit residues: 77.7835 Evaluate side-chains 277 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 240 time to evaluate : 0.999 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 81 ILE Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 128 HIS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain B residue 37 HIS Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 99 ILE Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain C residue 71 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 239 MET Chi-restraints excluded: chain C residue 388 LEU Chi-restraints excluded: chain C residue 688 GLN Chi-restraints excluded: chain C residue 782 VAL Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 927 THR Chi-restraints excluded: chain C residue 952 GLN Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 249 LEU Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 435 GLN Chi-restraints excluded: chain D residue 606 ASN Chi-restraints excluded: chain D residue 770 LEU Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 1020 TRP Chi-restraints excluded: chain D residue 1099 TYR Chi-restraints excluded: chain D residue 1143 ASP Chi-restraints excluded: chain D residue 1221 LEU Chi-restraints excluded: chain D residue 1226 VAL Chi-restraints excluded: chain D residue 1342 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 169 optimal weight: 10.0000 chunk 67 optimal weight: 2.9990 chunk 229 optimal weight: 0.2980 chunk 305 optimal weight: 7.9990 chunk 160 optimal weight: 1.9990 chunk 136 optimal weight: 8.9990 chunk 29 optimal weight: 6.9990 chunk 247 optimal weight: 6.9990 chunk 236 optimal weight: 1.9990 chunk 120 optimal weight: 0.9990 chunk 303 optimal weight: 9.9990 overall best weight: 1.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 37 HIS B 41 ASN C1236 ASN ** D 80 HIS ** 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 = 0.4171 r_free = 0.4171 target = 0.114274 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3612 r_free = 0.3612 target = 0.083954 restraints weight = 75523.776| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3669 r_free = 0.3669 target = 0.086690 restraints weight = 43477.476| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3692 r_free = 0.3692 target = 0.087821 restraints weight = 27084.530| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.088545 restraints weight = 21538.132| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3709 r_free = 0.3709 target = 0.088601 restraints weight = 20168.676| |-----------------------------------------------------------------------------| r_work (final): 0.3667 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7016 moved from start: 0.2957 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 26436 Z= 0.152 Angle : 0.606 11.670 35912 Z= 0.307 Chirality : 0.043 0.363 4105 Planarity : 0.005 0.126 4535 Dihedral : 10.834 168.566 4029 Min Nonbonded Distance : 1.849 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.90 % Favored : 94.07 % Rotamer: Outliers : 2.87 % Allowed : 16.57 % Favored : 80.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.33 (0.15), residues: 3169 helix: 0.96 (0.15), residues: 1174 sheet: -1.17 (0.29), residues: 338 loop : -2.31 (0.14), residues: 1657 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.026 0.000 ARG C1216 TYR 0.017 0.001 TYR D1099 PHE 0.023 0.001 PHE B 35 TRP 0.015 0.001 TRP D1020 HIS 0.024 0.001 HIS B 37 Details of bonding type rmsd/Z covalent geometry : bond 0.00347 / 0.15 (26429) covalent geometry : angle 0.60607 / 0.31 (35906) hydrogen bonds : bond 0.03930 / 4.18 ( 1012) hydrogen bonds : angle 4.53326 / 4.16 ( 2870) metal coordination : bond 0.00341 / 0.34 ( 7) metal coordination : angle 1.51383 / 2.71 ( 6) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 324 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 246 time to evaluate : 1.022 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 LEU cc_start: 0.4870 (OUTLIER) cc_final: 0.4370 (mm) REVERT: A 135 ASP cc_start: 0.8306 (OUTLIER) cc_final: 0.8051 (t0) REVERT: C 20 GLN cc_start: 0.7847 (pp30) cc_final: 0.7602 (pm20) REVERT: C 688 GLN cc_start: 0.7862 (OUTLIER) cc_final: 0.7595 (pm20) REVERT: C 741 MET cc_start: 0.7048 (mmm) cc_final: 0.6770 (mmm) REVERT: C 805 MET cc_start: 0.7195 (ptt) cc_final: 0.6674 (ppp) REVERT: C 811 ASN cc_start: 0.8991 (p0) cc_final: 0.8642 (p0) REVERT: C 850 ILE cc_start: 0.5951 (mm) cc_final: 0.5394 (mm) REVERT: C 953 LEU cc_start: 0.9034 (tt) cc_final: 0.8578 (pp) REVERT: C 1216 ARG cc_start: 0.6834 (OUTLIER) cc_final: 0.6595 (mtt-85) REVERT: C 1230 MET cc_start: 0.6741 (tmm) cc_final: 0.6528 (tmm) REVERT: C 1232 MET cc_start: 0.7685 (ppp) cc_final: 0.7216 (ppp) REVERT: C 1304 MET cc_start: 0.6796 (tmm) cc_final: 0.5902 (tmm) REVERT: D 29 MET cc_start: 0.8741 (ppp) cc_final: 0.8373 (ppp) REVERT: D 180 MET cc_start: 0.3756 (tpt) cc_final: 0.3267 (tpt) REVERT: D 298 MET cc_start: 0.8559 (ttt) cc_final: 0.8342 (ttp) REVERT: D 321 LYS cc_start: 0.7301 (tptt) cc_final: 0.6313 (tptp) REVERT: D 385 LEU cc_start: 0.8391 (tp) cc_final: 0.8073 (tp) REVERT: D 435 GLN cc_start: 0.6649 (OUTLIER) cc_final: 0.4887 (mp10) REVERT: D 691 ASP cc_start: 0.8147 (OUTLIER) cc_final: 0.7886 (t0) REVERT: D 973 LEU cc_start: 0.8603 (mt) cc_final: 0.7918 (mp) REVERT: D 1025 MET cc_start: 0.6691 (ptp) cc_final: 0.5900 (ppp) REVERT: D 1260 MET cc_start: 0.8773 (ttm) cc_final: 0.8323 (ttp) outliers start: 78 outliers final: 52 residues processed: 288 average time/residue: 0.1589 time to fit residues: 75.7564 Evaluate side-chains 293 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 235 time to evaluate : 0.999 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 81 ILE Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 128 HIS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 99 ILE Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 71 VAL Chi-restraints excluded: chain C residue 87 ILE Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 239 MET Chi-restraints excluded: chain C residue 285 ILE Chi-restraints excluded: chain C residue 388 LEU Chi-restraints excluded: chain C residue 400 VAL Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 563 THR Chi-restraints excluded: chain C residue 655 VAL Chi-restraints excluded: chain C residue 681 MET Chi-restraints excluded: chain C residue 688 GLN Chi-restraints excluded: chain C residue 700 VAL Chi-restraints excluded: chain C residue 702 THR Chi-restraints excluded: chain C residue 782 VAL Chi-restraints excluded: chain C residue 927 THR Chi-restraints excluded: chain C residue 1131 MET Chi-restraints excluded: chain C residue 1216 ARG Chi-restraints excluded: chain C residue 1275 VAL Chi-restraints excluded: chain C residue 1292 THR Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 249 LEU Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 329 ASP Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 435 GLN Chi-restraints excluded: chain D residue 606 ASN Chi-restraints excluded: chain D residue 677 GLU Chi-restraints excluded: chain D residue 691 ASP Chi-restraints excluded: chain D residue 743 MET Chi-restraints excluded: chain D residue 801 VAL Chi-restraints excluded: chain D residue 885 VAL Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 1020 TRP Chi-restraints excluded: chain D residue 1034 PHE Chi-restraints excluded: chain D residue 1099 TYR Chi-restraints excluded: chain D residue 1143 ASP Chi-restraints excluded: chain D residue 1221 LEU Chi-restraints excluded: chain D residue 1226 VAL Chi-restraints excluded: chain D residue 1229 VAL Chi-restraints excluded: chain E residue 59 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 83 optimal weight: 5.9990 chunk 32 optimal weight: 1.9990 chunk 205 optimal weight: 10.0000 chunk 313 optimal weight: 9.9990 chunk 308 optimal weight: 7.9990 chunk 291 optimal weight: 0.9980 chunk 294 optimal weight: 0.6980 chunk 55 optimal weight: 0.0670 chunk 118 optimal weight: 4.9990 chunk 238 optimal weight: 0.8980 chunk 255 optimal weight: 1.9990 overall best weight: 0.9320 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1023 HIS C1236 ASN ** D 80 HIS ** 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 = 0.4184 r_free = 0.4184 target = 0.115154 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3631 r_free = 0.3631 target = 0.085032 restraints weight = 75522.880| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3693 r_free = 0.3693 target = 0.087985 restraints weight = 43497.127| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3709 r_free = 0.3709 target = 0.088775 restraints weight = 27887.154| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3724 r_free = 0.3724 target = 0.089513 restraints weight = 22482.292| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3725 r_free = 0.3725 target = 0.089540 restraints weight = 20079.594| |-----------------------------------------------------------------------------| r_work (final): 0.3684 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6991 moved from start: 0.3055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 26436 Z= 0.117 Angle : 0.590 12.518 35912 Z= 0.294 Chirality : 0.043 0.404 4105 Planarity : 0.004 0.078 4535 Dihedral : 10.791 167.730 4029 Min Nonbonded Distance : 1.883 Molprobity Statistics. All-atom Clashscore : 11.27 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.08 % Favored : 94.89 % Rotamer: Outliers : 2.43 % Allowed : 17.31 % Favored : 80.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.22 (0.15), residues: 3169 helix: 1.03 (0.15), residues: 1180 sheet: -1.11 (0.29), residues: 338 loop : -2.23 (0.14), residues: 1651 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.000 ARG C1216 TYR 0.015 0.001 TYR D 512 PHE 0.020 0.001 PHE C 230 TRP 0.015 0.001 TRP D1020 HIS 0.011 0.001 HIS C1023 Details of bonding type rmsd/Z covalent geometry : bond 0.00266 / 0.12 (26429) covalent geometry : angle 0.58943 / 0.29 (35906) hydrogen bonds : bond 0.03654 / 3.91 ( 1012) hydrogen bonds : angle 4.44560 / 4.13 ( 2870) metal coordination : bond 0.00242 / 0.23 ( 7) metal coordination : angle 1.37984 / 2.37 ( 6) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 314 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 248 time to evaluate : 1.039 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 LEU cc_start: 0.4649 (OUTLIER) cc_final: 0.4108 (mm) REVERT: A 135 ASP cc_start: 0.8250 (OUTLIER) cc_final: 0.7992 (t0) REVERT: C 20 GLN cc_start: 0.7808 (pp30) cc_final: 0.7557 (pm20) REVERT: C 239 MET cc_start: 0.7378 (OUTLIER) cc_final: 0.6692 (mmp) REVERT: C 688 GLN cc_start: 0.7694 (OUTLIER) cc_final: 0.7464 (pm20) REVERT: C 741 MET cc_start: 0.7240 (mmm) cc_final: 0.6971 (mmm) REVERT: C 805 MET cc_start: 0.7264 (OUTLIER) cc_final: 0.6634 (ppp) REVERT: C 811 ASN cc_start: 0.8942 (p0) cc_final: 0.8614 (p0) REVERT: C 850 ILE cc_start: 0.5955 (mm) cc_final: 0.5638 (mp) REVERT: C 953 LEU cc_start: 0.8997 (tt) cc_final: 0.8548 (pp) REVERT: C 1023 HIS cc_start: 0.8264 (m90) cc_final: 0.8039 (m-70) REVERT: C 1214 ASP cc_start: 0.8286 (t70) cc_final: 0.7835 (t70) REVERT: C 1216 ARG cc_start: 0.7293 (OUTLIER) cc_final: 0.7083 (tpt170) REVERT: C 1232 MET cc_start: 0.7690 (ppp) cc_final: 0.7382 (ppp) REVERT: C 1304 MET cc_start: 0.6694 (tmm) cc_final: 0.5766 (tmm) REVERT: D 29 MET cc_start: 0.8690 (ppp) cc_final: 0.8382 (ppp) REVERT: D 321 LYS cc_start: 0.7284 (tptt) cc_final: 0.6325 (tptp) REVERT: D 385 LEU cc_start: 0.8349 (tp) cc_final: 0.8041 (tp) REVERT: D 435 GLN cc_start: 0.6763 (OUTLIER) cc_final: 0.4895 (mp10) REVERT: D 604 MET cc_start: 0.7183 (tmm) cc_final: 0.6931 (tmm) REVERT: D 691 ASP cc_start: 0.8119 (OUTLIER) cc_final: 0.7877 (t0) REVERT: D 973 LEU cc_start: 0.8594 (mt) cc_final: 0.7892 (mp) REVERT: D 1025 MET cc_start: 0.6736 (ptp) cc_final: 0.5948 (ppp) REVERT: D 1260 MET cc_start: 0.8788 (ttm) cc_final: 0.8201 (ttp) outliers start: 66 outliers final: 41 residues processed: 286 average time/residue: 0.1674 time to fit residues: 79.0761 Evaluate side-chains 286 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 237 time to evaluate : 0.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 99 ILE Chi-restraints excluded: chain A residue 128 HIS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 99 ILE Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain C residue 24 VAL Chi-restraints excluded: chain C residue 71 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 239 MET Chi-restraints excluded: chain C residue 388 LEU Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 563 THR Chi-restraints excluded: chain C residue 688 GLN Chi-restraints excluded: chain C residue 700 VAL Chi-restraints excluded: chain C residue 782 VAL Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 927 THR Chi-restraints excluded: chain C residue 952 GLN Chi-restraints excluded: chain C residue 1131 MET Chi-restraints excluded: chain C residue 1216 ARG Chi-restraints excluded: chain C residue 1275 VAL Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 249 LEU Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 435 GLN Chi-restraints excluded: chain D residue 606 ASN Chi-restraints excluded: chain D residue 677 GLU Chi-restraints excluded: chain D residue 691 ASP Chi-restraints excluded: chain D residue 743 MET Chi-restraints excluded: chain D residue 801 VAL Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 1020 TRP Chi-restraints excluded: chain D residue 1099 TYR Chi-restraints excluded: chain D residue 1107 VAL Chi-restraints excluded: chain D residue 1143 ASP Chi-restraints excluded: chain D residue 1221 LEU Chi-restraints excluded: chain D residue 1226 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 218 optimal weight: 1.9990 chunk 125 optimal weight: 6.9990 chunk 29 optimal weight: 6.9990 chunk 199 optimal weight: 10.0000 chunk 226 optimal weight: 0.7980 chunk 274 optimal weight: 7.9990 chunk 308 optimal weight: 2.9990 chunk 159 optimal weight: 0.8980 chunk 241 optimal weight: 0.6980 chunk 144 optimal weight: 0.7980 chunk 264 optimal weight: 0.0020 overall best weight: 0.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 686 GLN C1236 ASN D 80 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4196 r_free = 0.4196 target = 0.115945 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3649 r_free = 0.3649 target = 0.085907 restraints weight = 75074.561| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3703 r_free = 0.3703 target = 0.088561 restraints weight = 43195.845| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3726 r_free = 0.3726 target = 0.089712 restraints weight = 27099.187| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.090481 restraints weight = 21969.799| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.090451 restraints weight = 20341.814| |-----------------------------------------------------------------------------| r_work (final): 0.3702 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6968 moved from start: 0.3134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 26436 Z= 0.108 Angle : 0.585 13.471 35912 Z= 0.290 Chirality : 0.043 0.382 4105 Planarity : 0.004 0.075 4535 Dihedral : 10.715 166.522 4029 Min Nonbonded Distance : 1.906 Molprobity Statistics. All-atom Clashscore : 10.79 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.40 % Favored : 94.57 % Rotamer: Outliers : 2.21 % Allowed : 17.79 % Favored : 80.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.08 (0.15), residues: 3169 helix: 1.12 (0.15), residues: 1180 sheet: -1.03 (0.29), residues: 339 loop : -2.13 (0.14), residues: 1650 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG C1216 TYR 0.015 0.001 TYR D 512 PHE 0.020 0.001 PHE C 230 TRP 0.015 0.001 TRP D1020 HIS 0.007 0.001 HIS D 777 Details of bonding type rmsd/Z covalent geometry : bond 0.00243 / 0.11 (26429) covalent geometry : angle 0.58492 / 0.29 (35906) hydrogen bonds : bond 0.03409 / 3.66 ( 1012) hydrogen bonds : angle 4.35039 / 4.04 ( 2870) metal coordination : bond 0.00221 / 0.19 ( 7) metal coordination : angle 1.32778 / 2.24 ( 6) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 308 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 248 time to evaluate : 0.919 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 LEU cc_start: 0.4661 (OUTLIER) cc_final: 0.4125 (mm) REVERT: A 135 ASP cc_start: 0.8213 (OUTLIER) cc_final: 0.7955 (t0) REVERT: B 35 PHE cc_start: 0.6046 (m-10) cc_final: 0.5746 (m-10) REVERT: C 492 MET cc_start: 0.8840 (ppp) cc_final: 0.8534 (ppp) REVERT: C 688 GLN cc_start: 0.7651 (OUTLIER) cc_final: 0.7421 (pm20) REVERT: C 741 MET cc_start: 0.7177 (mmm) cc_final: 0.6923 (mmm) REVERT: C 805 MET cc_start: 0.6885 (OUTLIER) cc_final: 0.6495 (ppp) REVERT: C 811 ASN cc_start: 0.8830 (p0) cc_final: 0.8568 (p0) REVERT: C 850 ILE cc_start: 0.5927 (mm) cc_final: 0.5599 (mp) REVERT: C 953 LEU cc_start: 0.9006 (tt) cc_final: 0.8545 (pp) REVERT: C 1023 HIS cc_start: 0.8384 (m90) cc_final: 0.8120 (m-70) REVERT: C 1214 ASP cc_start: 0.8210 (t70) cc_final: 0.7789 (t70) REVERT: C 1232 MET cc_start: 0.7681 (ppp) cc_final: 0.7198 (ppp) REVERT: C 1304 MET cc_start: 0.6667 (tmm) cc_final: 0.5786 (tmm) REVERT: D 29 MET cc_start: 0.8671 (ppp) cc_final: 0.8387 (ppp) REVERT: D 115 TRP cc_start: 0.6103 (m-10) cc_final: 0.5828 (m-10) REVERT: D 132 LEU cc_start: 0.9148 (pt) cc_final: 0.8796 (tp) REVERT: D 298 MET cc_start: 0.8588 (ttt) cc_final: 0.8208 (ttp) REVERT: D 321 LYS cc_start: 0.7429 (tptt) cc_final: 0.6245 (tptp) REVERT: D 330 MET cc_start: 0.7589 (ppp) cc_final: 0.6957 (ppp) REVERT: D 385 LEU cc_start: 0.8340 (tp) cc_final: 0.8033 (tp) REVERT: D 435 GLN cc_start: 0.6765 (OUTLIER) cc_final: 0.4930 (mp10) REVERT: D 691 ASP cc_start: 0.8152 (OUTLIER) cc_final: 0.7916 (t0) REVERT: D 973 LEU cc_start: 0.8600 (mt) cc_final: 0.7938 (mp) REVERT: D 1025 MET cc_start: 0.6657 (ptp) cc_final: 0.5864 (ppp) REVERT: D 1040 MET cc_start: 0.0854 (mmt) cc_final: 0.0330 (mmm) REVERT: D 1260 MET cc_start: 0.8756 (ttm) cc_final: 0.8149 (ttp) REVERT: D 1275 LEU cc_start: 0.7734 (mp) cc_final: 0.7280 (tt) outliers start: 60 outliers final: 43 residues processed: 282 average time/residue: 0.1643 time to fit residues: 76.6588 Evaluate side-chains 288 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 239 time to evaluate : 0.984 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 99 ILE Chi-restraints excluded: chain A residue 128 HIS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 99 ILE Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 24 VAL Chi-restraints excluded: chain C residue 71 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 239 MET Chi-restraints excluded: chain C residue 285 ILE Chi-restraints excluded: chain C residue 388 LEU Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 563 THR Chi-restraints excluded: chain C residue 660 VAL Chi-restraints excluded: chain C residue 686 GLN Chi-restraints excluded: chain C residue 688 GLN Chi-restraints excluded: chain C residue 700 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 782 VAL Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 927 THR Chi-restraints excluded: chain C residue 952 GLN Chi-restraints excluded: chain C residue 1131 MET Chi-restraints excluded: chain C residue 1275 VAL Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 435 GLN Chi-restraints excluded: chain D residue 606 ASN Chi-restraints excluded: chain D residue 677 GLU Chi-restraints excluded: chain D residue 691 ASP Chi-restraints excluded: chain D residue 743 MET Chi-restraints excluded: chain D residue 769 VAL Chi-restraints excluded: chain D residue 810 THR Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 1020 TRP Chi-restraints excluded: chain D residue 1099 TYR Chi-restraints excluded: chain D residue 1107 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 60 optimal weight: 0.0470 chunk 241 optimal weight: 4.9990 chunk 313 optimal weight: 7.9990 chunk 49 optimal weight: 0.9980 chunk 188 optimal weight: 3.9990 chunk 195 optimal weight: 6.9990 chunk 167 optimal weight: 1.9990 chunk 12 optimal weight: 6.9990 chunk 311 optimal weight: 9.9990 chunk 81 optimal weight: 0.9990 chunk 266 optimal weight: 5.9990 overall best weight: 1.6084 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1236 ASN ** D 80 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 = 0.4167 r_free = 0.4167 target = 0.114040 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3611 r_free = 0.3611 target = 0.083961 restraints weight = 75745.894| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3667 r_free = 0.3667 target = 0.086662 restraints weight = 43796.979| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.087530 restraints weight = 28136.977| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3698 r_free = 0.3698 target = 0.088147 restraints weight = 23036.159| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3699 r_free = 0.3699 target = 0.088176 restraints weight = 20699.291| |-----------------------------------------------------------------------------| r_work (final): 0.3659 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7028 moved from start: 0.3308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 26436 Z= 0.141 Angle : 0.604 13.036 35912 Z= 0.302 Chirality : 0.043 0.367 4105 Planarity : 0.004 0.066 4535 Dihedral : 10.709 165.837 4029 Min Nonbonded Distance : 1.860 Molprobity Statistics. All-atom Clashscore : 11.87 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.00 % Favored : 93.97 % Rotamer: Outliers : 2.50 % Allowed : 17.75 % Favored : 79.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.09 (0.15), residues: 3169 helix: 1.07 (0.15), residues: 1181 sheet: -1.00 (0.29), residues: 337 loop : -2.12 (0.14), residues: 1651 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG C1216 TYR 0.012 0.001 TYR C1229 PHE 0.014 0.001 PHE D1034 TRP 0.015 0.001 TRP D1020 HIS 0.006 0.001 HIS C 551 Details of bonding type rmsd/Z covalent geometry : bond 0.00322 / 0.14 (26429) covalent geometry : angle 0.60400 / 0.30 (35906) hydrogen bonds : bond 0.03634 / 3.90 ( 1012) hydrogen bonds : angle 4.41073 / 4.16 ( 2870) metal coordination : bond 0.00329 / 0.31 ( 7) metal coordination : angle 1.52834 / 2.74 ( 6) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 308 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 240 time to evaluate : 1.014 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 LEU cc_start: 0.4733 (OUTLIER) cc_final: 0.4185 (mm) REVERT: A 135 ASP cc_start: 0.8250 (OUTLIER) cc_final: 0.8020 (t0) REVERT: B 51 MET cc_start: 0.5505 (OUTLIER) cc_final: 0.5065 (mmm) REVERT: C 369 MET cc_start: 0.5877 (ptm) cc_final: 0.4662 (ptm) REVERT: C 370 MET cc_start: 0.8206 (OUTLIER) cc_final: 0.7520 (ppp) REVERT: C 688 GLN cc_start: 0.7739 (OUTLIER) cc_final: 0.7520 (pm20) REVERT: C 741 MET cc_start: 0.7184 (mmm) cc_final: 0.6929 (mmm) REVERT: C 768 MET cc_start: 0.7773 (mtt) cc_final: 0.7536 (mtp) REVERT: C 805 MET cc_start: 0.6987 (OUTLIER) cc_final: 0.6611 (ppp) REVERT: C 811 ASN cc_start: 0.8894 (p0) cc_final: 0.8618 (p0) REVERT: C 850 ILE cc_start: 0.6017 (mm) cc_final: 0.5695 (mp) REVERT: C 1023 HIS cc_start: 0.8403 (m170) cc_final: 0.8119 (m-70) REVERT: C 1214 ASP cc_start: 0.8263 (t70) cc_final: 0.7822 (t70) REVERT: C 1232 MET cc_start: 0.7594 (ppp) cc_final: 0.7242 (ppp) REVERT: C 1304 MET cc_start: 0.6736 (tmm) cc_final: 0.5860 (tmm) REVERT: D 29 MET cc_start: 0.8748 (ppp) cc_final: 0.8409 (ppp) REVERT: D 115 TRP cc_start: 0.6325 (m-10) cc_final: 0.6065 (m-10) REVERT: D 134 ASP cc_start: 0.8741 (m-30) cc_final: 0.8218 (p0) REVERT: D 298 MET cc_start: 0.8679 (ttt) cc_final: 0.8354 (ttp) REVERT: D 321 LYS cc_start: 0.7310 (tptt) cc_final: 0.6353 (tptp) REVERT: D 330 MET cc_start: 0.7594 (ppp) cc_final: 0.7008 (ppp) REVERT: D 385 LEU cc_start: 0.8380 (tp) cc_final: 0.8055 (tp) REVERT: D 435 GLN cc_start: 0.6882 (OUTLIER) cc_final: 0.5078 (mp10) REVERT: D 691 ASP cc_start: 0.8159 (OUTLIER) cc_final: 0.7931 (t0) REVERT: D 929 GLN cc_start: 0.8313 (OUTLIER) cc_final: 0.7188 (mp-120) REVERT: D 973 LEU cc_start: 0.8608 (mt) cc_final: 0.7937 (mp) REVERT: D 1025 MET cc_start: 0.6671 (ptp) cc_final: 0.5844 (ppp) REVERT: D 1040 MET cc_start: 0.0938 (mmt) cc_final: 0.0403 (mmm) REVERT: D 1260 MET cc_start: 0.8792 (ttm) cc_final: 0.8224 (ttp) outliers start: 68 outliers final: 52 residues processed: 279 average time/residue: 0.1628 time to fit residues: 75.3748 Evaluate side-chains 298 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 237 time to evaluate : 0.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 99 ILE Chi-restraints excluded: chain A residue 128 HIS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 51 MET Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 99 ILE Chi-restraints excluded: chain B residue 101 THR Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 24 VAL Chi-restraints excluded: chain C residue 71 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 239 MET Chi-restraints excluded: chain C residue 285 ILE Chi-restraints excluded: chain C residue 370 MET Chi-restraints excluded: chain C residue 388 LEU Chi-restraints excluded: chain C residue 400 VAL Chi-restraints excluded: chain C residue 429 MET Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 563 THR Chi-restraints excluded: chain C residue 633 LEU Chi-restraints excluded: chain C residue 660 VAL Chi-restraints excluded: chain C residue 688 GLN Chi-restraints excluded: chain C residue 700 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 782 VAL Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 884 VAL Chi-restraints excluded: chain C residue 927 THR Chi-restraints excluded: chain C residue 1131 MET Chi-restraints excluded: chain C residue 1275 VAL Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 435 GLN Chi-restraints excluded: chain D residue 606 ASN Chi-restraints excluded: chain D residue 677 GLU Chi-restraints excluded: chain D residue 691 ASP Chi-restraints excluded: chain D residue 743 MET Chi-restraints excluded: chain D residue 769 VAL Chi-restraints excluded: chain D residue 801 VAL Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 810 THR Chi-restraints excluded: chain D residue 885 VAL Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 929 GLN Chi-restraints excluded: chain D residue 1020 TRP Chi-restraints excluded: chain D residue 1099 TYR Chi-restraints excluded: chain D residue 1107 VAL Chi-restraints excluded: chain D residue 1143 ASP Chi-restraints excluded: chain D residue 1226 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 62 optimal weight: 7.9990 chunk 177 optimal weight: 1.9990 chunk 113 optimal weight: 0.9980 chunk 46 optimal weight: 0.8980 chunk 171 optimal weight: 3.9990 chunk 280 optimal weight: 30.0000 chunk 200 optimal weight: 2.9990 chunk 10 optimal weight: 0.9980 chunk 61 optimal weight: 0.3980 chunk 57 optimal weight: 7.9990 chunk 15 optimal weight: 4.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1236 ASN ** D 80 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 = 0.4176 r_free = 0.4176 target = 0.114587 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.084435 restraints weight = 75014.544| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.086883 restraints weight = 42506.004| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3698 r_free = 0.3698 target = 0.088153 restraints weight = 28043.092| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3710 r_free = 0.3710 target = 0.088736 restraints weight = 21731.470| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3711 r_free = 0.3711 target = 0.088745 restraints weight = 20102.373| |-----------------------------------------------------------------------------| r_work (final): 0.3671 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7007 moved from start: 0.3381 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 26436 Z= 0.120 Angle : 0.596 13.434 35912 Z= 0.297 Chirality : 0.043 0.379 4105 Planarity : 0.004 0.072 4535 Dihedral : 10.674 165.301 4029 Min Nonbonded Distance : 1.882 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.52 % Favored : 94.45 % Rotamer: Outliers : 2.39 % Allowed : 18.05 % Favored : 79.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.04 (0.15), residues: 3169 helix: 1.09 (0.15), residues: 1181 sheet: -0.98 (0.29), residues: 324 loop : -2.06 (0.14), residues: 1664 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG C1216 TYR 0.014 0.001 TYR D 512 PHE 0.014 0.001 PHE D1034 TRP 0.014 0.001 TRP D1020 HIS 0.007 0.001 HIS D 777 Details of bonding type rmsd/Z covalent geometry : bond 0.00272 / 0.12 (26429) covalent geometry : angle 0.59600 / 0.30 (35906) hydrogen bonds : bond 0.03492 / 3.77 ( 1012) hydrogen bonds : angle 4.37572 / 4.15 ( 2870) metal coordination : bond 0.00286 / 0.26 ( 7) metal coordination : angle 1.42464 / 2.50 ( 6) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6338 Ramachandran restraints generated. 3169 Oldfield, 0 Emsley, 3169 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 306 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 241 time to evaluate : 1.016 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 LEU cc_start: 0.4677 (OUTLIER) cc_final: 0.4122 (mm) REVERT: A 135 ASP cc_start: 0.8242 (OUTLIER) cc_final: 0.8016 (t0) REVERT: B 35 PHE cc_start: 0.6139 (m-10) cc_final: 0.5879 (m-10) REVERT: B 51 MET cc_start: 0.5737 (OUTLIER) cc_final: 0.5378 (mmm) REVERT: C 239 MET cc_start: 0.6655 (OUTLIER) cc_final: 0.6371 (mmp) REVERT: C 369 MET cc_start: 0.6000 (ptm) cc_final: 0.5578 (ptm) REVERT: C 370 MET cc_start: 0.8236 (mmt) cc_final: 0.7811 (ppp) REVERT: C 688 GLN cc_start: 0.7661 (OUTLIER) cc_final: 0.7413 (pm20) REVERT: C 741 MET cc_start: 0.7288 (mmm) cc_final: 0.6981 (mmm) REVERT: C 768 MET cc_start: 0.7771 (mtt) cc_final: 0.7537 (mtp) REVERT: C 805 MET cc_start: 0.7003 (OUTLIER) cc_final: 0.6612 (ppp) REVERT: C 811 ASN cc_start: 0.8848 (p0) cc_final: 0.8600 (p0) REVERT: C 850 ILE cc_start: 0.6090 (mm) cc_final: 0.5778 (mp) REVERT: C 1023 HIS cc_start: 0.8427 (m170) cc_final: 0.8022 (m90) REVERT: C 1214 ASP cc_start: 0.8189 (t70) cc_final: 0.7810 (t70) REVERT: C 1232 MET cc_start: 0.7603 (ppp) cc_final: 0.7251 (ppp) REVERT: C 1304 MET cc_start: 0.6726 (tmm) cc_final: 0.5871 (tmm) REVERT: C 1315 MET cc_start: 0.6553 (tmm) cc_final: 0.5978 (ttp) REVERT: D 29 MET cc_start: 0.8722 (ppp) cc_final: 0.8420 (ppp) REVERT: D 115 TRP cc_start: 0.6325 (m-10) cc_final: 0.6068 (m-10) REVERT: D 134 ASP cc_start: 0.8574 (m-30) cc_final: 0.8111 (p0) REVERT: D 235 GLU cc_start: 0.8442 (OUTLIER) cc_final: 0.8054 (pm20) REVERT: D 298 MET cc_start: 0.8688 (ttt) cc_final: 0.8271 (ttp) REVERT: D 321 LYS cc_start: 0.7453 (tptt) cc_final: 0.6282 (tptp) REVERT: D 330 MET cc_start: 0.7623 (ppp) cc_final: 0.7013 (ppp) REVERT: D 385 LEU cc_start: 0.8354 (tp) cc_final: 0.8033 (tp) REVERT: D 435 GLN cc_start: 0.6843 (OUTLIER) cc_final: 0.5025 (mp10) REVERT: D 691 ASP cc_start: 0.8171 (OUTLIER) cc_final: 0.7941 (t0) REVERT: D 929 GLN cc_start: 0.8241 (OUTLIER) cc_final: 0.7117 (mp-120) REVERT: D 973 LEU cc_start: 0.8610 (mt) cc_final: 0.7936 (mp) REVERT: D 1025 MET cc_start: 0.6656 (ptp) cc_final: 0.5820 (ppp) REVERT: D 1040 MET cc_start: 0.0903 (mmt) cc_final: 0.0374 (mmm) REVERT: D 1260 MET cc_start: 0.8771 (ttm) cc_final: 0.8195 (ttp) REVERT: D 1275 LEU cc_start: 0.7732 (mp) cc_final: 0.7250 (tt) outliers start: 65 outliers final: 51 residues processed: 277 average time/residue: 0.1571 time to fit residues: 72.5434 Evaluate side-chains 299 residues out of total 2715 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 238 time to evaluate : 1.111 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 99 ILE Chi-restraints excluded: chain A residue 128 HIS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 136 GLU Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain B residue 51 MET Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 99 ILE Chi-restraints excluded: chain B residue 101 THR Chi-restraints excluded: chain B residue 129 VAL Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 24 VAL Chi-restraints excluded: chain C residue 71 VAL Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 239 MET Chi-restraints excluded: chain C residue 285 ILE Chi-restraints excluded: chain C residue 388 LEU Chi-restraints excluded: chain C residue 429 MET Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 563 THR Chi-restraints excluded: chain C residue 633 LEU Chi-restraints excluded: chain C residue 660 VAL Chi-restraints excluded: chain C residue 688 GLN Chi-restraints excluded: chain C residue 700 VAL Chi-restraints excluded: chain C residue 764 CYS Chi-restraints excluded: chain C residue 782 VAL Chi-restraints excluded: chain C residue 805 MET Chi-restraints excluded: chain C residue 884 VAL Chi-restraints excluded: chain C residue 927 THR Chi-restraints excluded: chain C residue 1131 MET Chi-restraints excluded: chain C residue 1275 VAL Chi-restraints excluded: chain D residue 65 VAL Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 201 LEU Chi-restraints excluded: chain D residue 235 GLU Chi-restraints excluded: chain D residue 307 LEU Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 435 GLN Chi-restraints excluded: chain D residue 606 ASN Chi-restraints excluded: chain D residue 677 GLU Chi-restraints excluded: chain D residue 691 ASP Chi-restraints excluded: chain D residue 743 MET Chi-restraints excluded: chain D residue 769 VAL Chi-restraints excluded: chain D residue 801 VAL Chi-restraints excluded: chain D residue 803 VAL Chi-restraints excluded: chain D residue 810 THR Chi-restraints excluded: chain D residue 885 VAL Chi-restraints excluded: chain D residue 903 LEU Chi-restraints excluded: chain D residue 929 GLN Chi-restraints excluded: chain D residue 1020 TRP Chi-restraints excluded: chain D residue 1099 TYR Chi-restraints excluded: chain D residue 1107 VAL Chi-restraints excluded: chain D residue 1143 ASP Chi-restraints excluded: chain D residue 1226 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 319 random chunks: chunk 169 optimal weight: 10.0000 chunk 124 optimal weight: 0.8980 chunk 221 optimal weight: 0.2980 chunk 231 optimal weight: 1.9990 chunk 294 optimal weight: 0.5980 chunk 291 optimal weight: 8.9990 chunk 239 optimal weight: 0.8980 chunk 56 optimal weight: 0.0060 chunk 129 optimal weight: 0.7980 chunk 269 optimal weight: 1.9990 chunk 157 optimal weight: 3.9990 overall best weight: 0.5196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1236 ASN ** D 80 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 = 0.4197 r_free = 0.4197 target = 0.115880 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.086007 restraints weight = 74495.347| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.088673 restraints weight = 42559.326| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3726 r_free = 0.3726 target = 0.089607 restraints weight = 27431.154| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3741 r_free = 0.3741 target = 0.090346 restraints weight = 22511.017| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.090523 restraints weight = 19747.744| |-----------------------------------------------------------------------------| r_work (final): 0.3706 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6956 moved from start: 0.3405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.048 26436 Z= 0.105 Angle : 0.584 13.737 35912 Z= 0.291 Chirality : 0.043 0.406 4105 Planarity : 0.004 0.063 4535 Dihedral : 10.608 164.533 4029 Min Nonbonded Distance : 1.927 Molprobity Statistics. All-atom Clashscore : 11.06 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.05 % Favored : 94.92 % Rotamer: Outliers : 2.03 % Allowed : 18.49 % Favored : 79.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.93 (0.15), residues: 3169 helix: 1.18 (0.16), residues: 1180 sheet: -0.94 (0.29), residues: 318 loop : -1.98 (0.14), residues: 1671 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG C1216 TYR 0.015 0.001 TYR D 512 PHE 0.014 0.001 PHE D1034 TRP 0.015 0.001 TRP D1020 HIS 0.007 0.001 HIS D 777 Details of bonding type rmsd/Z covalent geometry : bond 0.00235 / 0.11 (26429) covalent geometry : angle 0.58424 / 0.29 (35906) hydrogen bonds : bond 0.03275 / 3.57 ( 1012) hydrogen bonds : angle 4.28943 / 4.07 ( 2870) metal coordination : bond 0.00216 / 0.19 ( 7) metal coordination : angle 1.19832 / 2.02 ( 6) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4608.39 seconds wall clock time: 80 minutes 39.27 seconds (4839.27 seconds total)