Starting phenix.real_space_refine on Sun May 25 22:00:37 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8w9f_37367/05_2025/8w9f_37367_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8w9f_37367/05_2025/8w9f_37367.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8w9f_37367/05_2025/8w9f_37367.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8w9f_37367/05_2025/8w9f_37367.map" model { file = "/net/cci-nas-00/data/ceres_data/8w9f_37367/05_2025/8w9f_37367_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8w9f_37367/05_2025/8w9f_37367_neut.cif" } resolution = 4.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 7 6.06 5 P 292 5.49 5 S 104 5.16 5 C 16800 2.51 5 N 4889 2.21 5 O 5776 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 277 residue(s): 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 27868 Number of models: 1 Model: "" Number of chains: 20 Chain: "A" Number of atoms: 5066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 5066 Classifications: {'peptide': 606} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 590} Chain breaks: 3 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "E" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2884 Classifications: {'peptide': 353} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 333} Chain breaks: 4 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 3057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 3057 Classifications: {'peptide': 385} Link IDs: {'PCIS': 2, 'PTRANS': 16, 'TRANS': 366} Chain: "C" Number of atoms: 1483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1483 Classifications: {'peptide': 183} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 175} Chain: "D" Number of atoms: 1497 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1497 Classifications: {'peptide': 185} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 176} Chain: "F" Number of atoms: 1282 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1282 Classifications: {'peptide': 156} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 147} Chain breaks: 1 Chain: "a" Number of atoms: 801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 801 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "b" Number of atoms: 627 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 627 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 77} Chain: "c" Number of atoms: 817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 817 Classifications: {'peptide': 107} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 5, 'TRANS': 101} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "d" Number of atoms: 735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 735 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 2, 'TRANS': 91} Chain: "e" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 816 Classifications: {'peptide': 99} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 94} Chain: "f" Number of atoms: 653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 653 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 80} Chain: "g" Number of atoms: 817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 817 Classifications: {'peptide': 107} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 5, 'TRANS': 101} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "h" Number of atoms: 735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 735 Classifications: {'peptide': 94} Link IDs: {'PTRANS': 2, 'TRANS': 91} Chain: "i" Number of atoms: 3011 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 3011 Classifications: {'DNA': 147} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 146} Chain: "j" Number of atoms: 3010 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 3010 Classifications: {'DNA': 147} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 146} Chain: "G" Number of atoms: 570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 570 Classifications: {'peptide': 69} Link IDs: {'PTRANS': 2, 'TRANS': 66} Chain breaks: 2 Chain: "E" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' ZN': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 5538 SG CYS E 263 92.341 97.136 91.981 1.00 63.46 S ATOM 5555 SG CYS E 266 89.928 95.114 93.570 1.00 53.02 S ATOM 5708 SG CYS E 286 93.231 93.681 92.999 1.00 38.07 S ATOM 5619 SG CYS E 275 100.350 102.730 82.033 1.00 87.52 S ATOM 5640 SG CYS E 278 96.846 101.994 81.535 1.00 89.24 S ATOM 5843 SG CYS E 303 98.070 98.765 80.999 1.00 84.64 S ATOM 5866 SG CYS E 306 98.964 101.341 78.710 1.00 85.05 S ATOM 6956 SG CYS E 440 60.182 85.037 111.606 1.00 27.99 S ATOM 6982 SG CYS E 443 58.098 82.201 111.670 1.00 23.37 S ATOM 7170 SG CYS E 466 59.127 83.512 115.391 1.00 25.28 S ATOM 6795 SG CYS E 420 53.575 85.172 126.282 1.00 30.63 S ATOM 7051 SG CYS E 451 57.050 84.408 125.918 1.00 26.14 S ATOM 14065 SG CYS F 263 43.423 37.948 66.888 1.00 95.21 S ATOM 14082 SG CYS F 266 44.744 34.700 67.224 1.00 88.26 S ATOM 14235 SG CYS F 286 42.230 36.473 69.982 1.00 90.91 S ATOM 14146 SG CYS F 275 40.471 50.443 63.991 1.00 96.38 S ATOM 14167 SG CYS F 278 43.804 49.392 64.497 1.00 89.68 S ATOM 14370 SG CYS F 303 43.056 49.359 68.089 1.00 96.28 S ATOM 14393 SG CYS F 306 42.764 52.457 65.952 1.00 88.14 S Time building chain proxies: 13.88, per 1000 atoms: 0.50 Number of scatterers: 27868 At special positions: 0 Unit cell: (144.571, 183.703, 168.485, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 7 29.99 S 104 16.00 P 292 15.00 O 5776 8.00 N 4889 7.00 C 16800 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: 6.23 Conformation dependent library (CDL) restraints added in 2.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B1000 " pdb="ZN ZN B1000 " - pdb=" ND1 HIS B 188 " pdb=" ZN E1000 " pdb="ZN ZN E1000 " - pdb=" ND1 HIS E 283 " pdb="ZN ZN E1000 " - pdb=" SG CYS E 266 " pdb="ZN ZN E1000 " - pdb=" SG CYS E 263 " pdb="ZN ZN E1000 " - pdb=" SG CYS E 286 " pdb=" ZN E1001 " pdb="ZN ZN E1001 " - pdb=" SG CYS E 303 " pdb="ZN ZN E1001 " - pdb=" SG CYS E 275 " pdb="ZN ZN E1001 " - pdb=" SG CYS E 306 " pdb="ZN ZN E1001 " - pdb=" SG CYS E 278 " pdb=" ZN E1002 " pdb="ZN ZN E1002 " - pdb=" SG CYS E 440 " pdb="ZN ZN E1002 " - pdb=" SG CYS E 443 " pdb="ZN ZN E1002 " - pdb=" SG CYS E 466 " pdb=" ZN E1003 " pdb="ZN ZN E1003 " - pdb=" ND1 HIS E 448 " pdb="ZN ZN E1003 " - pdb=" SG CYS E 420 " pdb="ZN ZN E1003 " - pdb=" SG CYS E 451 " pdb=" ZN F1000 " pdb="ZN ZN F1000 " - pdb=" ND1 HIS F 283 " pdb="ZN ZN F1000 " - pdb=" SG CYS F 286 " pdb="ZN ZN F1000 " - pdb=" SG CYS F 266 " pdb="ZN ZN F1000 " - pdb=" SG CYS F 263 " pdb=" ZN F1001 " pdb="ZN ZN F1001 " - pdb=" SG CYS F 306 " pdb="ZN ZN F1001 " - pdb=" SG CYS F 303 " pdb="ZN ZN F1001 " - pdb=" SG CYS F 278 " pdb="ZN ZN F1001 " - pdb=" SG CYS F 275 " Number of angles added : 18 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5110 Finding SS restraints... Secondary structure from input PDB file: 114 helices and 22 sheets defined 60.5% alpha, 4.7% beta 145 base pairs and 258 stacking pairs defined. Time for finding SS restraints: 9.57 Creating SS restraints... Processing helix chain 'A' and resid 663 through 677 removed outlier: 3.543A pdb=" N THR A 667 " --> pdb=" O ASN A 663 " (cutoff:3.500A) Processing helix chain 'A' and resid 678 through 694 removed outlier: 3.535A pdb=" N TYR A 682 " --> pdb=" O ASN A 678 " (cutoff:3.500A) Processing helix chain 'A' and resid 698 through 711 removed outlier: 3.748A pdb=" N PHE A 708 " --> pdb=" O GLU A 704 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N TYR A 709 " --> pdb=" O LYS A 705 " (cutoff:3.500A) Processing helix chain 'A' and resid 713 through 724 Processing helix chain 'A' and resid 772 through 777 removed outlier: 3.506A pdb=" N GLU A 776 " --> pdb=" O ASP A 772 " (cutoff:3.500A) Processing helix chain 'A' and resid 801 through 840 removed outlier: 3.767A pdb=" N ILE A 810 " --> pdb=" O THR A 806 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU A 811 " --> pdb=" O LEU A 807 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N CYS A 830 " --> pdb=" O ARG A 826 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ASN A 840 " --> pdb=" O ASN A 836 " (cutoff:3.500A) Processing helix chain 'A' and resid 842 through 849 removed outlier: 3.578A pdb=" N ASN A 848 " --> pdb=" O ASN A 844 " (cutoff:3.500A) Processing helix chain 'A' and resid 861 through 871 Processing helix chain 'A' and resid 872 through 886 Processing helix chain 'A' and resid 886 through 925 Proline residue: A 892 - end of helix removed outlier: 4.978A pdb=" N VAL A 915 " --> pdb=" O GLU A 911 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ARG A 917 " --> pdb=" O ASN A 913 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LYS A 922 " --> pdb=" O GLU A 918 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N VAL A 923 " --> pdb=" O LEU A 919 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N PHE A 925 " --> pdb=" O GLN A 921 " (cutoff:3.500A) Processing helix chain 'A' and resid 926 through 928 No H-bonds generated for 'chain 'A' and resid 926 through 928' Processing helix chain 'A' and resid 930 through 934 removed outlier: 3.501A pdb=" N LEU A 933 " --> pdb=" O HIS A 930 " (cutoff:3.500A) Processing helix chain 'A' and resid 944 through 964 removed outlier: 3.899A pdb=" N ILE A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 982 through 999 removed outlier: 3.859A pdb=" N TYR A 986 " --> pdb=" O LYS A 982 " (cutoff:3.500A) Processing helix chain 'A' and resid 1003 through 1022 Processing helix chain 'A' and resid 1025 through 1039 Processing helix chain 'A' and resid 1064 through 1070 Processing helix chain 'A' and resid 1070 through 1081 removed outlier: 3.626A pdb=" N ASN A1081 " --> pdb=" O LEU A1077 " (cutoff:3.500A) Processing helix chain 'A' and resid 1119 through 1127 Processing helix chain 'A' and resid 1141 through 1173 removed outlier: 5.041A pdb=" N GLU A1166 " --> pdb=" O LYS A1162 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N ARG A1167 " --> pdb=" O GLN A1163 " (cutoff:3.500A) Processing helix chain 'A' and resid 1178 through 1184 removed outlier: 3.833A pdb=" N LEU A1184 " --> pdb=" O PHE A1180 " (cutoff:3.500A) Processing helix chain 'A' and resid 1189 through 1194 Processing helix chain 'A' and resid 1202 through 1217 removed outlier: 3.753A pdb=" N GLN A1206 " --> pdb=" O ASP A1202 " (cutoff:3.500A) Processing helix chain 'A' and resid 1220 through 1232 Processing helix chain 'A' and resid 1237 through 1240 Processing helix chain 'A' and resid 1241 through 1259 removed outlier: 3.768A pdb=" N THR A1246 " --> pdb=" O ILE A1242 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU A1256 " --> pdb=" O HIS A1252 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET A1257 " --> pdb=" O ALA A1253 " (cutoff:3.500A) Processing helix chain 'A' and resid 1259 through 1275 removed outlier: 3.509A pdb=" N ALA A1275 " --> pdb=" O LYS A1271 " (cutoff:3.500A) Processing helix chain 'A' and resid 1279 through 1294 removed outlier: 3.593A pdb=" N HIS A1293 " --> pdb=" O GLN A1289 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N MET A1294 " --> pdb=" O VAL A1290 " (cutoff:3.500A) Processing helix chain 'A' and resid 1329 through 1343 removed outlier: 3.992A pdb=" N LEU A1343 " --> pdb=" O THR A1339 " (cutoff:3.500A) Processing helix chain 'E' and resid 303 through 313 Processing helix chain 'E' and resid 315 through 330 Processing helix chain 'E' and resid 331 through 334 Processing helix chain 'E' and resid 336 through 343 Processing helix chain 'E' and resid 344 through 346 No H-bonds generated for 'chain 'E' and resid 344 through 346' Processing helix chain 'E' and resid 354 through 359 removed outlier: 3.547A pdb=" N LYS E 358 " --> pdb=" O PRO E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 381 through 390 Processing helix chain 'E' and resid 430 through 434 removed outlier: 3.731A pdb=" N ASN E 433 " --> pdb=" O HIS E 430 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N SER E 434 " --> pdb=" O PRO E 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 430 through 434' Processing helix chain 'E' and resid 543 through 580 Processing helix chain 'B' and resid 28 through 32 removed outlier: 4.148A pdb=" N TYR B 32 " --> pdb=" O VAL B 29 " (cutoff:3.500A) Processing helix chain 'B' and resid 42 through 55 removed outlier: 3.703A pdb=" N ARG B 46 " --> pdb=" O PRO B 42 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ALA B 48 " --> pdb=" O ARG B 44 " (cutoff:3.500A) Processing helix chain 'B' and resid 56 through 61 removed outlier: 3.622A pdb=" N LYS B 59 " --> pdb=" O GLY B 56 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N MET B 61 " --> pdb=" O TYR B 58 " (cutoff:3.500A) Processing helix chain 'B' and resid 70 through 75 Processing helix chain 'B' and resid 79 through 89 Processing helix chain 'B' and resid 94 through 98 removed outlier: 3.849A pdb=" N LYS B 98 " --> pdb=" O GLU B 95 " (cutoff:3.500A) Processing helix chain 'B' and resid 99 through 104 Processing helix chain 'B' and resid 115 through 136 Processing helix chain 'B' and resid 164 through 175 removed outlier: 3.580A pdb=" N LEU B 168 " --> pdb=" O ASN B 164 " (cutoff:3.500A) Processing helix chain 'B' and resid 190 through 197 Processing helix chain 'B' and resid 226 through 230 Processing helix chain 'B' and resid 243 through 262 Proline residue: B 253 - end of helix Processing helix chain 'B' and resid 287 through 301 removed outlier: 4.425A pdb=" N CYS B 294 " --> pdb=" O GLY B 290 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N VAL B 295 " --> pdb=" O HIS B 291 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N PHE B 301 " --> pdb=" O TYR B 297 " (cutoff:3.500A) Processing helix chain 'B' and resid 314 through 330 Processing helix chain 'B' and resid 343 through 347 Processing helix chain 'B' and resid 365 through 381 Processing helix chain 'B' and resid 382 through 384 No H-bonds generated for 'chain 'B' and resid 382 through 384' Processing helix chain 'C' and resid 225 through 239 Processing helix chain 'C' and resid 253 through 267 Processing helix chain 'C' and resid 271 through 297 removed outlier: 5.390A pdb=" N GLY C 294 " --> pdb=" O ASP C 290 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N ASN C 295 " --> pdb=" O LYS C 291 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU C 297 " --> pdb=" O LEU C 293 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 317 Processing helix chain 'C' and resid 321 through 325 Processing helix chain 'C' and resid 327 through 344 removed outlier: 3.923A pdb=" N LEU C 331 " --> pdb=" O GLY C 327 " (cutoff:3.500A) Proline residue: C 339 - end of helix Processing helix chain 'C' and resid 348 through 369 Processing helix chain 'C' and resid 391 through 400 Processing helix chain 'D' and resid 225 through 241 Processing helix chain 'D' and resid 253 through 266 Processing helix chain 'D' and resid 271 through 294 removed outlier: 3.536A pdb=" N GLN D 275 " --> pdb=" O SER D 271 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N GLY D 294 " --> pdb=" O ASP D 290 " (cutoff:3.500A) Processing helix chain 'D' and resid 301 through 316 removed outlier: 4.171A pdb=" N GLN D 305 " --> pdb=" O LEU D 301 " (cutoff:3.500A) Processing helix chain 'D' and resid 321 through 325 Processing helix chain 'D' and resid 327 through 344 removed outlier: 3.764A pdb=" N LEU D 331 " --> pdb=" O GLY D 327 " (cutoff:3.500A) Proline residue: D 339 - end of helix Processing helix chain 'D' and resid 348 through 369 Processing helix chain 'D' and resid 369 through 375 removed outlier: 3.716A pdb=" N TYR D 373 " --> pdb=" O HIS D 369 " (cutoff:3.500A) Processing helix chain 'D' and resid 381 through 385 removed outlier: 3.565A pdb=" N ASP D 384 " --> pdb=" O ARG D 381 " (cutoff:3.500A) Processing helix chain 'D' and resid 391 through 399 removed outlier: 3.576A pdb=" N GLU D 395 " --> pdb=" O SER D 391 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 313 Processing helix chain 'F' and resid 315 through 330 Processing helix chain 'F' and resid 333 through 344 removed outlier: 4.647A pdb=" N LYS F 338 " --> pdb=" O LYS F 334 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N LEU F 339 " --> pdb=" O ILE F 335 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASN F 342 " --> pdb=" O LYS F 338 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE F 343 " --> pdb=" O LEU F 339 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ASP F 344 " --> pdb=" O LEU F 340 " (cutoff:3.500A) Processing helix chain 'F' and resid 354 through 359 Processing helix chain 'F' and resid 544 through 577 removed outlier: 3.606A pdb=" N LEU F 577 " --> pdb=" O LEU F 573 " (cutoff:3.500A) Processing helix chain 'a' and resid 44 through 57 removed outlier: 3.898A pdb=" N LEU a 48 " --> pdb=" O GLY a 44 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N SER a 57 " --> pdb=" O ARG a 53 " (cutoff:3.500A) Processing helix chain 'a' and resid 63 through 79 removed outlier: 3.688A pdb=" N PHE a 67 " --> pdb=" O ARG a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 85 through 114 removed outlier: 3.585A pdb=" N ALA a 114 " --> pdb=" O CYS a 110 " (cutoff:3.500A) Processing helix chain 'a' and resid 120 through 131 removed outlier: 3.539A pdb=" N ILE a 124 " --> pdb=" O MET a 120 " (cutoff:3.500A) Processing helix chain 'b' and resid 30 through 41 Processing helix chain 'b' and resid 49 through 76 removed outlier: 3.839A pdb=" N GLU b 53 " --> pdb=" O LEU b 49 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ASP b 68 " --> pdb=" O ASN b 64 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA b 76 " --> pdb=" O TYR b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 82 through 93 removed outlier: 3.670A pdb=" N VAL b 86 " --> pdb=" O THR b 82 " (cutoff:3.500A) Processing helix chain 'c' and resid 16 through 21 Processing helix chain 'c' and resid 26 through 37 Processing helix chain 'c' and resid 45 through 73 removed outlier: 4.554A pdb=" N VAL c 49 " --> pdb=" O ALA c 45 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ASN c 73 " --> pdb=" O ALA c 69 " (cutoff:3.500A) Processing helix chain 'c' and resid 79 through 90 removed outlier: 3.645A pdb=" N ASP c 90 " --> pdb=" O ALA c 86 " (cutoff:3.500A) Processing helix chain 'c' and resid 90 through 97 Processing helix chain 'c' and resid 112 through 116 removed outlier: 3.569A pdb=" N LEU c 115 " --> pdb=" O GLN c 112 " (cutoff:3.500A) Processing helix chain 'd' and resid 37 through 49 Processing helix chain 'd' and resid 55 through 84 removed outlier: 3.719A pdb=" N ASN d 84 " --> pdb=" O LEU d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 90 through 102 Processing helix chain 'd' and resid 104 through 124 removed outlier: 4.104A pdb=" N ALA d 124 " --> pdb=" O LYS d 120 " (cutoff:3.500A) Processing helix chain 'e' and resid 44 through 57 removed outlier: 3.897A pdb=" N LEU e 48 " --> pdb=" O GLY e 44 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N SER e 57 " --> pdb=" O ARG e 53 " (cutoff:3.500A) Processing helix chain 'e' and resid 63 through 79 removed outlier: 3.688A pdb=" N PHE e 67 " --> pdb=" O ARG e 63 " (cutoff:3.500A) Processing helix chain 'e' and resid 85 through 114 removed outlier: 3.583A pdb=" N ALA e 114 " --> pdb=" O CYS e 110 " (cutoff:3.500A) Processing helix chain 'e' and resid 120 through 131 removed outlier: 3.540A pdb=" N ILE e 124 " --> pdb=" O MET e 120 " (cutoff:3.500A) Processing helix chain 'f' and resid 25 through 29 removed outlier: 3.505A pdb=" N ILE f 29 " --> pdb=" O ILE f 26 " (cutoff:3.500A) Processing helix chain 'f' and resid 30 through 41 Processing helix chain 'f' and resid 49 through 76 removed outlier: 3.806A pdb=" N GLU f 53 " --> pdb=" O LEU f 49 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ARG f 67 " --> pdb=" O GLU f 63 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ASP f 68 " --> pdb=" O ASN f 64 " (cutoff:3.500A) Processing helix chain 'f' and resid 82 through 93 Processing helix chain 'g' and resid 16 through 21 Processing helix chain 'g' and resid 26 through 37 Processing helix chain 'g' and resid 45 through 73 removed outlier: 4.531A pdb=" N VAL g 49 " --> pdb=" O ALA g 45 " (cutoff:3.500A) Processing helix chain 'g' and resid 79 through 89 Processing helix chain 'g' and resid 90 through 97 Processing helix chain 'g' and resid 112 through 116 Processing helix chain 'h' and resid 37 through 49 Processing helix chain 'h' and resid 55 through 84 removed outlier: 3.694A pdb=" N ASN h 84 " --> pdb=" O LEU h 80 " (cutoff:3.500A) Processing helix chain 'h' and resid 90 through 102 removed outlier: 3.595A pdb=" N ILE h 94 " --> pdb=" O THR h 90 " (cutoff:3.500A) Processing helix chain 'h' and resid 103 through 124 removed outlier: 3.752A pdb=" N SER h 123 " --> pdb=" O THR h 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 122 Processing sheet with id=AA1, first strand: chain 'A' and resid 756 through 757 Processing sheet with id=AA2, first strand: chain 'A' and resid 975 through 978 removed outlier: 4.610A pdb=" N MET A1300 " --> pdb=" O ILE A1317 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'E' and resid 178 through 179 removed outlier: 3.808A pdb=" N GLU B 62 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N ALA B 22 " --> pdb=" O VAL B 143 " (cutoff:3.500A) removed outlier: 5.826A pdb=" N ALA B 142 " --> pdb=" O VAL B 307 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N LEU B 181 " --> pdb=" O VAL B 268 " (cutoff:3.500A) removed outlier: 7.509A pdb=" N GLN B 270 " --> pdb=" O LEU B 181 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N ILE B 183 " --> pdb=" O GLN B 270 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N VAL B 180 " --> pdb=" O MET B 204 " (cutoff:3.500A) removed outlier: 7.966A pdb=" N CYS B 206 " --> pdb=" O VAL B 180 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N TYR B 182 " --> pdb=" O CYS B 206 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N PHE B 208 " --> pdb=" O TYR B 182 " (cutoff:3.500A) removed outlier: 7.181A pdb=" N ASP B 184 " --> pdb=" O PHE B 208 " (cutoff:3.500A) removed outlier: 8.485A pdb=" N LYS B 210 " --> pdb=" O ASP B 184 " (cutoff:3.500A) removed outlier: 7.958A pdb=" N VAL B 234 " --> pdb=" O VAL B 203 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N THR B 205 " --> pdb=" O VAL B 234 " (cutoff:3.500A) removed outlier: 7.710A pdb=" N VAL B 236 " --> pdb=" O THR B 205 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N SER B 207 " --> pdb=" O VAL B 236 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N LEU B 238 " --> pdb=" O SER B 207 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N HIS B 209 " --> pdb=" O LEU B 238 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'E' and resid 273 through 274 Processing sheet with id=AA5, first strand: chain 'E' and resid 365 through 366 Processing sheet with id=AA6, first strand: chain 'E' and resid 437 through 439 Processing sheet with id=AA7, first strand: chain 'E' and resid 521 through 522 removed outlier: 6.181A pdb=" N GLN E 521 " --> pdb=" O ILE E 542 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'C' and resid 244 through 246 Processing sheet with id=AA9, first strand: chain 'D' and resid 244 through 246 Processing sheet with id=AB1, first strand: chain 'F' and resid 272 through 274 Processing sheet with id=AB2, first strand: chain 'F' and resid 364 through 366 Processing sheet with id=AB3, first strand: chain 'a' and resid 83 through 84 removed outlier: 7.140A pdb=" N ARG a 83 " --> pdb=" O VAL b 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'a' and resid 118 through 119 Processing sheet with id=AB5, first strand: chain 'b' and resid 97 through 98 Processing sheet with id=AB6, first strand: chain 'c' and resid 42 through 43 removed outlier: 7.194A pdb=" N ARG c 42 " --> pdb=" O ILE d 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'c' and resid 77 through 78 removed outlier: 3.719A pdb=" N ILE c 78 " --> pdb=" O GLY d 53 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'c' and resid 101 through 102 removed outlier: 6.680A pdb=" N THR c 101 " --> pdb=" O TYR f 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'e' and resid 83 through 84 removed outlier: 6.832A pdb=" N ARG e 83 " --> pdb=" O VAL f 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB9 Processing sheet with id=AC1, first strand: chain 'e' and resid 118 through 119 Processing sheet with id=AC2, first strand: chain 'g' and resid 42 through 43 removed outlier: 7.373A pdb=" N ARG g 42 " --> pdb=" O ILE h 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'g' and resid 77 through 78 removed outlier: 3.608A pdb=" N ILE g 78 " --> pdb=" O GLY h 53 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC3 Processing sheet with id=AC4, first strand: chain 'G' and resid 90 through 93 removed outlier: 6.853A pdb=" N CYS G 76 " --> pdb=" O ILE G 30 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N ILE G 30 " --> pdb=" O CYS G 76 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N PHE G 78 " --> pdb=" O LEU G 28 " (cutoff:3.500A) 1150 hydrogen bonds defined for protein. 3372 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 349 hydrogen bonds 698 hydrogen bond angles 0 basepair planarities 145 basepair parallelities 258 stacking parallelities Total time for adding SS restraints: 15.21 Time building geometry restraints manager: 7.39 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.13 - 1.45: 13581 1.45 - 1.77: 15291 1.77 - 2.08: 159 2.08 - 2.40: 1 2.40 - 2.72: 1 Bond restraints: 29033 Sorted by residual: bond pdb=" CB TYR F 372 " pdb=" CG TYR F 372 " ideal model delta sigma weight residual 1.512 2.718 -1.206 2.20e-02 2.07e+03 3.00e+03 bond pdb=" CE3 TRP D 236 " pdb=" CZ3 TRP D 236 " ideal model delta sigma weight residual 1.382 2.269 -0.887 3.00e-02 1.11e+03 8.74e+02 bond pdb=" CE2 TRP D 236 " pdb=" CZ2 TRP D 236 " ideal model delta sigma weight residual 1.394 1.823 -0.429 2.10e-02 2.27e+03 4.18e+02 bond pdb=" CZ3 TRP D 236 " pdb=" CH2 TRP D 236 " ideal model delta sigma weight residual 1.400 1.853 -0.453 2.50e-02 1.60e+03 3.28e+02 bond pdb=" N PRO c 117 " pdb=" CA PRO c 117 " ideal model delta sigma weight residual 1.466 1.690 -0.224 1.24e-02 6.50e+03 3.26e+02 ... (remaining 29028 not shown) Histogram of bond angle deviations from ideal: 0.00 - 6.48: 40342 6.48 - 12.96: 90 12.96 - 19.44: 13 19.44 - 25.92: 1 25.92 - 32.40: 1 Bond angle restraints: 40447 Sorted by residual: angle pdb=" C ARG E 384 " pdb=" CA ARG E 384 " pdb=" CB ARG E 384 " ideal model delta sigma weight residual 109.65 142.05 -32.40 1.74e+00 3.30e-01 3.47e+02 angle pdb=" C LEU c 116 " pdb=" N PRO c 117 " pdb=" CA PRO c 117 " ideal model delta sigma weight residual 119.78 138.57 -18.79 1.03e+00 9.43e-01 3.33e+02 angle pdb=" C LYS B 67 " pdb=" N PRO B 68 " pdb=" CA PRO B 68 " ideal model delta sigma weight residual 119.89 134.57 -14.68 1.02e+00 9.61e-01 2.07e+02 angle pdb=" C LYS B 41 " pdb=" N PRO B 42 " pdb=" CA PRO B 42 " ideal model delta sigma weight residual 119.87 133.85 -13.98 1.04e+00 9.25e-01 1.81e+02 angle pdb=" CA TYR F 372 " pdb=" CB TYR F 372 " pdb=" CG TYR F 372 " ideal model delta sigma weight residual 113.90 136.95 -23.05 1.80e+00 3.09e-01 1.64e+02 ... (remaining 40442 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.88: 12580 17.88 - 35.77: 2320 35.77 - 53.65: 1420 53.65 - 71.53: 475 71.53 - 89.42: 43 Dihedral angle restraints: 16838 sinusoidal: 8930 harmonic: 7908 Sorted by residual: dihedral pdb=" C ARG E 384 " pdb=" N ARG E 384 " pdb=" CA ARG E 384 " pdb=" CB ARG E 384 " ideal model delta harmonic sigma weight residual -122.60 -155.40 32.80 0 2.50e+00 1.60e-01 1.72e+02 dihedral pdb=" C THR E 169 " pdb=" N THR E 169 " pdb=" CA THR E 169 " pdb=" CB THR E 169 " ideal model delta harmonic sigma weight residual -122.00 -152.32 30.32 0 2.50e+00 1.60e-01 1.47e+02 dihedral pdb=" N THR E 169 " pdb=" C THR E 169 " pdb=" CA THR E 169 " pdb=" CB THR E 169 " ideal model delta harmonic sigma weight residual 123.40 151.08 -27.68 0 2.50e+00 1.60e-01 1.23e+02 ... (remaining 16835 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.239: 4425 0.239 - 0.479: 32 0.479 - 0.718: 5 0.718 - 0.957: 2 0.957 - 1.197: 2 Chirality restraints: 4466 Sorted by residual: chirality pdb=" CA THR E 169 " pdb=" N THR E 169 " pdb=" C THR E 169 " pdb=" CB THR E 169 " both_signs ideal model delta sigma weight residual False 2.53 1.33 1.20 2.00e-01 2.50e+01 3.58e+01 chirality pdb=" CA ARG E 384 " pdb=" N ARG E 384 " pdb=" C ARG E 384 " pdb=" CB ARG E 384 " both_signs ideal model delta sigma weight residual False 2.51 1.35 1.16 2.00e-01 2.50e+01 3.35e+01 chirality pdb=" CA ASP E 383 " pdb=" N ASP E 383 " pdb=" C ASP E 383 " pdb=" CB ASP E 383 " both_signs ideal model delta sigma weight residual False 2.51 1.60 0.91 2.00e-01 2.50e+01 2.08e+01 ... (remaining 4463 not shown) Planarity restraints: 4129 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA B 157 " 0.029 2.00e-02 2.50e+03 5.82e-02 3.39e+01 pdb=" C ALA B 157 " -0.101 2.00e-02 2.50e+03 pdb=" O ALA B 157 " 0.039 2.00e-02 2.50e+03 pdb=" N SER B 158 " 0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA B 66 " 0.025 2.00e-02 2.50e+03 4.98e-02 2.48e+01 pdb=" C ALA B 66 " -0.086 2.00e-02 2.50e+03 pdb=" O ALA B 66 " 0.033 2.00e-02 2.50e+03 pdb=" N LYS B 67 " 0.028 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C SER E 470 " 0.075 5.00e-02 4.00e+02 1.14e-01 2.09e+01 pdb=" N PRO E 471 " -0.198 5.00e-02 4.00e+02 pdb=" CA PRO E 471 " 0.062 5.00e-02 4.00e+02 pdb=" CD PRO E 471 " 0.061 5.00e-02 4.00e+02 ... (remaining 4126 not shown) Histogram of nonbonded interaction distances: 1.16 - 1.91: 10 1.91 - 2.65: 757 2.65 - 3.40: 37779 3.40 - 4.15: 71081 4.15 - 4.90: 119842 Nonbonded interactions: 229469 Sorted by model distance: nonbonded pdb=" CB SER E 179 " pdb=" OE2 GLU B 129 " model vdw 1.158 3.440 nonbonded pdb=" OE2 GLU A 904 " pdb=" ND2 ASN E 116 " model vdw 1.174 3.120 nonbonded pdb=" NZ LYS B 41 " pdb=" SD MET B 315 " model vdw 1.548 3.480 nonbonded pdb=" CG2 THR E 169 " pdb=" CB MET B 53 " model vdw 1.581 3.860 nonbonded pdb=" O SER E 179 " pdb=" OE1 GLU B 129 " model vdw 1.728 3.040 ... (remaining 229464 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'C' selection = (chain 'D' and resid 219 through 401) } ncs_group { reference = chain 'a' selection = (chain 'e' and resid 38 through 134) } ncs_group { reference = chain 'b' selection = (chain 'f' and resid 24 through 102) } ncs_group { reference = chain 'c' selection = chain 'g' } ncs_group { reference = chain 'd' selection = chain 'h' } ncs_group { reference = (chain 'i' and (resid -73 through -1 or resid 1 through 73)) selection = (chain 'j' and (resid -73 through -1 or resid 1 through 73)) } 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: 0.970 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 0.960 Check model and map are aligned: 0.180 Set scattering table: 0.230 Process input model: 70.320 Find NCS groups from input model: 0.610 Set up NCS constraints: 0.130 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:2.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 76.050 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4241 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.013 1.206 29056 Z= 0.618 Angle : 1.092 53.767 40465 Z= 0.629 Chirality : 0.064 1.197 4466 Planarity : 0.006 0.114 4129 Dihedral : 24.101 89.417 11728 Min Nonbonded Distance : 1.158 Molprobity Statistics. All-atom Clashscore : 15.94 Ramachandran Plot: Outliers : 0.53 % Allowed : 4.57 % Favored : 94.90 % Rotamer: Outliers : 7.51 % Allowed : 16.82 % Favored : 75.67 % Cbeta Deviations : 0.94 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.06 (0.14), residues: 2646 helix: -0.63 (0.12), residues: 1500 sheet: -1.14 (0.45), residues: 125 loop : -2.46 (0.16), residues: 1021 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.004 TRP G 31 HIS 0.009 0.001 HIS G 18 PHE 0.048 0.002 PHE E 387 TYR 0.053 0.002 TYR G 100 ARG 0.010 0.001 ARG G 98 Details of bonding type rmsd hydrogen bonds : bond 0.13941 ( 1499) hydrogen bonds : angle 5.67426 ( 4070) metal coordination : bond 0.15145 ( 23) metal coordination : angle 22.58577 ( 18) covalent geometry : bond 0.01243 (29033) covalent geometry : angle 0.98301 (40447) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 637 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 180 poor density : 457 time to evaluate : 2.862 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 778 LEU cc_start: 0.6060 (mm) cc_final: 0.5125 (mm) REVERT: A 903 GLU cc_start: 0.1730 (OUTLIER) cc_final: 0.0956 (mt-10) REVERT: A 1065 LEU cc_start: -0.4742 (OUTLIER) cc_final: -0.5544 (mp) REVERT: A 1332 ASP cc_start: 0.0726 (t0) cc_final: 0.0447 (m-30) REVERT: A 1345 HIS cc_start: -0.1069 (t-90) cc_final: -0.1315 (m170) REVERT: E 108 VAL cc_start: 0.2626 (OUTLIER) cc_final: 0.2259 (m) REVERT: E 123 ILE cc_start: -0.1158 (OUTLIER) cc_final: -0.1539 (mm) REVERT: E 272 PHE cc_start: 0.2359 (OUTLIER) cc_final: 0.2004 (p90) REVERT: E 387 PHE cc_start: 0.1003 (OUTLIER) cc_final: 0.0561 (p90) REVERT: E 388 ASN cc_start: 0.2422 (OUTLIER) cc_final: 0.1934 (t0) REVERT: B 2 VAL cc_start: 0.5121 (OUTLIER) cc_final: 0.3208 (t) REVERT: B 14 LYS cc_start: -0.0227 (OUTLIER) cc_final: -0.1076 (mtpt) REVERT: B 32 TYR cc_start: 0.2204 (OUTLIER) cc_final: 0.0780 (m-80) REVERT: B 38 HIS cc_start: 0.3201 (OUTLIER) cc_final: 0.2201 (m170) REVERT: B 93 ASN cc_start: 0.3600 (p0) cc_final: 0.3360 (p0) REVERT: B 111 PRO cc_start: -0.0664 (OUTLIER) cc_final: -0.0932 (Cg_exo) REVERT: B 112 VAL cc_start: 0.1354 (OUTLIER) cc_final: 0.0976 (m) REVERT: B 187 VAL cc_start: 0.5049 (p) cc_final: 0.4322 (p) REVERT: B 204 MET cc_start: 0.3062 (ttt) cc_final: 0.2684 (ttm) REVERT: C 222 LEU cc_start: 0.0502 (OUTLIER) cc_final: 0.0263 (tp) REVERT: C 235 ASP cc_start: -0.1351 (OUTLIER) cc_final: -0.2202 (t0) REVERT: C 241 LYS cc_start: -0.0648 (OUTLIER) cc_final: -0.1225 (mttt) REVERT: C 376 ASP cc_start: -0.1500 (OUTLIER) cc_final: -0.2485 (p0) REVERT: D 332 LEU cc_start: 0.2591 (OUTLIER) cc_final: 0.1974 (mp) REVERT: F 343 ILE cc_start: 0.0584 (mt) cc_final: -0.0309 (mp) REVERT: a 86 SER cc_start: 0.8520 (OUTLIER) cc_final: 0.7964 (t) REVERT: a 89 VAL cc_start: 0.8842 (OUTLIER) cc_final: 0.8601 (m) REVERT: b 58 LEU cc_start: 0.8296 (tp) cc_final: 0.8089 (tt) REVERT: b 88 TYR cc_start: 0.6500 (m-10) cc_final: 0.6238 (m-10) REVERT: c 30 VAL cc_start: 0.8496 (t) cc_final: 0.8226 (p) REVERT: c 62 ILE cc_start: 0.8790 (tt) cc_final: 0.8212 (mt) REVERT: c 90 ASP cc_start: 0.7134 (t0) cc_final: 0.6906 (t0) REVERT: c 107 VAL cc_start: 0.8332 (m) cc_final: 0.8051 (t) REVERT: d 79 ARG cc_start: 0.8176 (mtt180) cc_final: 0.7802 (mmm160) REVERT: e 60 LEU cc_start: 0.8374 (mt) cc_final: 0.8163 (mm) REVERT: e 87 SER cc_start: 0.9150 (OUTLIER) cc_final: 0.8395 (t) REVERT: f 84 MET cc_start: 0.7618 (mmm) cc_final: 0.6637 (tpp) REVERT: h 83 TYR cc_start: 0.7780 (m-10) cc_final: 0.7358 (m-10) REVERT: h 101 LEU cc_start: 0.8847 (mt) cc_final: 0.8409 (tp) outliers start: 180 outliers final: 25 residues processed: 607 average time/residue: 0.4420 time to fit residues: 404.4834 Evaluate side-chains 230 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 184 time to evaluate : 2.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 289 random chunks: chunk 244 optimal weight: 6.9990 chunk 219 optimal weight: 5.9990 chunk 121 optimal weight: 20.0000 chunk 74 optimal weight: 10.0000 chunk 147 optimal weight: 10.0000 chunk 117 optimal weight: 30.0000 chunk 226 optimal weight: 3.9990 chunk 87 optimal weight: 3.9990 chunk 137 optimal weight: 3.9990 chunk 168 optimal weight: 10.0000 chunk 262 optimal weight: 10.0000 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 798 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 857 HIS A 884 HIS A 965 HIS A1004 ASN A1137 ASN A1163 GLN A1315 GLN E 304 ASN E 314 ASN E 346 HIS E 350 GLN E 352 GLN E 376 ASN E 459 ASN E 541 GLN E 580 ASN ** B 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 263 HIS C 380 ASN C 389 ASN C 393 GLN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 375 ASN D 380 ASN D 393 GLN F 346 HIS F 355 ASN ** a 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 49 HIS d 95 GLN e 125 GLN f 25 ASN ** f 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4203 r_free = 0.4203 target = 0.084908 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3774 r_free = 0.3774 target = 0.059037 restraints weight = 255578.743| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 54)----------------| | r_work = 0.3809 r_free = 0.3809 target = 0.060650 restraints weight = 145239.856| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3831 r_free = 0.3831 target = 0.061679 restraints weight = 99812.979| |-----------------------------------------------------------------------------| r_work (final): 0.3572 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6830 moved from start: 0.4839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 1.206 29056 Z= 0.485 Angle : 0.788 23.233 40465 Z= 0.435 Chirality : 0.044 0.205 4466 Planarity : 0.006 0.089 4129 Dihedral : 26.631 88.547 6239 Min Nonbonded Distance : 1.869 Molprobity Statistics. All-atom Clashscore : 14.83 Ramachandran Plot: Outliers : 0.23 % Allowed : 4.91 % Favored : 94.86 % Rotamer: Outliers : 0.21 % Allowed : 5.09 % Favored : 94.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 1.00 % Twisted General : 0.23 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.79 (0.15), residues: 2646 helix: 0.45 (0.12), residues: 1551 sheet: -0.64 (0.45), residues: 121 loop : -2.09 (0.17), residues: 974 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.003 TRP A 916 HIS 0.011 0.002 HIS B 150 PHE 0.027 0.003 PHE A 819 TYR 0.029 0.002 TYR g 50 ARG 0.007 0.001 ARG e 40 Details of bonding type rmsd hydrogen bonds : bond 0.06094 ( 1499) hydrogen bonds : angle 4.41719 ( 4070) metal coordination : bond 0.01248 ( 23) metal coordination : angle 3.78364 ( 18) covalent geometry : bond 0.01109 (29033) covalent geometry : angle 0.78416 (40447) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 228 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 223 time to evaluate : 2.580 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 948 LEU cc_start: 0.6696 (mp) cc_final: 0.6281 (mm) REVERT: A 1014 LEU cc_start: 0.7547 (mt) cc_final: 0.7201 (tp) REVERT: A 1294 MET cc_start: 0.1544 (mtm) cc_final: 0.0827 (mtt) REVERT: A 1332 ASP cc_start: 0.4237 (t0) cc_final: 0.3855 (m-30) REVERT: A 1345 HIS cc_start: -0.0447 (t-90) cc_final: -0.1251 (m170) REVERT: E 459 ASN cc_start: 0.5756 (t0) cc_final: 0.5167 (m110) REVERT: B 128 MET cc_start: 0.7791 (mtp) cc_final: 0.7564 (mtt) REVERT: C 401 MET cc_start: 0.4519 (tpt) cc_final: 0.4265 (tpp) REVERT: F 328 LYS cc_start: 0.3788 (tptm) cc_final: 0.3578 (pttt) REVERT: a 105 GLU cc_start: 0.8239 (mt-10) cc_final: 0.7986 (mt-10) REVERT: a 120 MET cc_start: 0.8492 (mtm) cc_final: 0.8036 (mtm) REVERT: a 134 ARG cc_start: 0.6877 (mmm-85) cc_final: 0.6574 (ptt180) REVERT: c 38 ASN cc_start: 0.8660 (m110) cc_final: 0.8277 (m-40) REVERT: c 62 ILE cc_start: 0.8965 (tt) cc_final: 0.8727 (mm) REVERT: d 116 LYS cc_start: 0.8241 (ttmm) cc_final: 0.7850 (tttp) REVERT: e 60 LEU cc_start: 0.7885 (mt) cc_final: 0.7300 (pp) REVERT: h 62 MET cc_start: 0.8468 (mmm) cc_final: 0.8062 (mmm) REVERT: h 101 LEU cc_start: 0.8943 (mt) cc_final: 0.8540 (tp) outliers start: 5 outliers final: 1 residues processed: 228 average time/residue: 0.3931 time to fit residues: 141.9758 Evaluate side-chains 143 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 142 time to evaluate : 2.558 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 289 random chunks: chunk 258 optimal weight: 10.0000 chunk 201 optimal weight: 5.9990 chunk 153 optimal weight: 50.0000 chunk 214 optimal weight: 5.9990 chunk 234 optimal weight: 7.9990 chunk 260 optimal weight: 10.0000 chunk 168 optimal weight: 7.9990 chunk 63 optimal weight: 30.0000 chunk 216 optimal weight: 0.9980 chunk 142 optimal weight: 8.9990 chunk 156 optimal weight: 5.9990 overall best weight: 5.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 798 HIS ** A 857 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 930 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1004 ASN A1137 ASN A1216 ASN E 174 ASN E 346 HIS ** E 402 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 406 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 330 HIS a 113 HIS f 93 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4168 r_free = 0.4168 target = 0.082935 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.057247 restraints weight = 264076.760| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3773 r_free = 0.3773 target = 0.058824 restraints weight = 151506.895| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3795 r_free = 0.3795 target = 0.059827 restraints weight = 104729.336| |-----------------------------------------------------------------------------| r_work (final): 0.3527 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6932 moved from start: 0.6461 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 1.205 29056 Z= 0.484 Angle : 0.758 23.722 40465 Z= 0.420 Chirality : 0.042 0.189 4466 Planarity : 0.006 0.069 4129 Dihedral : 26.915 88.823 6239 Min Nonbonded Distance : 1.962 Molprobity Statistics. All-atom Clashscore : 16.07 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.03 % Favored : 94.90 % Rotamer: Outliers : 0.13 % Allowed : 3.71 % Favored : 96.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.48 (0.16), residues: 2646 helix: 0.66 (0.13), residues: 1543 sheet: -0.51 (0.44), residues: 120 loop : -1.88 (0.18), residues: 983 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.003 TRP D 236 HIS 0.011 0.002 HIS E 448 PHE 0.035 0.003 PHE B 284 TYR 0.032 0.002 TYR B 346 ARG 0.018 0.001 ARG E 496 Details of bonding type rmsd hydrogen bonds : bond 0.05958 ( 1499) hydrogen bonds : angle 4.42300 ( 4070) metal coordination : bond 0.00515 ( 23) metal coordination : angle 4.20036 ( 18) covalent geometry : bond 0.01109 (29033) covalent geometry : angle 0.75287 (40447) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 192 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 189 time to evaluate : 2.797 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 1345 HIS cc_start: -0.0166 (t-90) cc_final: -0.1049 (m170) REVERT: E 438 MET cc_start: 0.3080 (mtm) cc_final: 0.2798 (mtm) REVERT: E 496 ARG cc_start: 0.5231 (mpp-170) cc_final: 0.4786 (tpm170) REVERT: B 128 MET cc_start: 0.8248 (mtp) cc_final: 0.7986 (mtt) REVERT: B 247 TYR cc_start: 0.8417 (t80) cc_final: 0.7847 (t80) REVERT: B 305 MET cc_start: 0.6886 (tpt) cc_final: 0.6487 (tpp) REVERT: C 347 MET cc_start: -0.2944 (tpp) cc_final: -0.3216 (tmm) REVERT: a 105 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7834 (mt-10) REVERT: b 81 VAL cc_start: 0.6392 (t) cc_final: 0.6027 (t) REVERT: b 85 ASP cc_start: 0.8660 (m-30) cc_final: 0.8062 (p0) REVERT: b 88 TYR cc_start: 0.7012 (m-10) cc_final: 0.6117 (m-10) REVERT: c 38 ASN cc_start: 0.8351 (m110) cc_final: 0.7758 (m110) REVERT: c 90 ASP cc_start: 0.7007 (t0) cc_final: 0.6609 (t0) REVERT: d 62 MET cc_start: 0.8592 (mmm) cc_final: 0.8391 (mmm) REVERT: e 60 LEU cc_start: 0.7718 (mt) cc_final: 0.7099 (pp) REVERT: h 62 MET cc_start: 0.8538 (mmm) cc_final: 0.8290 (mmm) REVERT: h 101 LEU cc_start: 0.8934 (mt) cc_final: 0.8556 (tp) outliers start: 3 outliers final: 1 residues processed: 191 average time/residue: 0.3890 time to fit residues: 120.1598 Evaluate side-chains 139 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 138 time to evaluate : 2.870 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 289 random chunks: chunk 266 optimal weight: 10.0000 chunk 57 optimal weight: 20.0000 chunk 153 optimal weight: 50.0000 chunk 10 optimal weight: 30.0000 chunk 132 optimal weight: 10.0000 chunk 83 optimal weight: 30.0000 chunk 251 optimal weight: 9.9990 chunk 175 optimal weight: 0.9990 chunk 249 optimal weight: 3.9990 chunk 200 optimal weight: 9.9990 chunk 207 optimal weight: 4.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 857 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 267 ASN ** E 406 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 459 ASN ** E 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 38 HIS ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 346 HIS ** a 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 31 HIS f 93 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4140 r_free = 0.4140 target = 0.081153 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3718 r_free = 0.3718 target = 0.056244 restraints weight = 272242.581| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3754 r_free = 0.3754 target = 0.057728 restraints weight = 157887.913| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 56)----------------| | r_work = 0.3775 r_free = 0.3775 target = 0.058690 restraints weight = 109796.693| |-----------------------------------------------------------------------------| r_work (final): 0.3454 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6966 moved from start: 0.7752 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 1.206 29056 Z= 0.490 Angle : 0.764 23.667 40465 Z= 0.423 Chirality : 0.043 0.261 4466 Planarity : 0.006 0.056 4129 Dihedral : 27.172 88.936 6239 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 17.17 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.56 % Favored : 94.41 % Rotamer: Outliers : 0.13 % Allowed : 3.88 % Favored : 95.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.16), residues: 2646 helix: 0.54 (0.13), residues: 1513 sheet: -0.78 (0.45), residues: 122 loop : -1.82 (0.18), residues: 1011 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.003 TRP D 236 HIS 0.013 0.002 HIS E 448 PHE 0.039 0.003 PHE E 567 TYR 0.027 0.002 TYR F 372 ARG 0.014 0.001 ARG E 384 Details of bonding type rmsd hydrogen bonds : bond 0.06391 ( 1499) hydrogen bonds : angle 4.55857 ( 4070) metal coordination : bond 0.00924 ( 23) metal coordination : angle 4.20583 ( 18) covalent geometry : bond 0.01122 (29033) covalent geometry : angle 0.75893 (40447) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 185 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 182 time to evaluate : 2.725 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 1345 HIS cc_start: 0.0434 (t-90) cc_final: -0.0776 (m170) REVERT: E 387 PHE cc_start: 0.1351 (OUTLIER) cc_final: 0.0827 (m-10) REVERT: E 560 MET cc_start: 0.1842 (mmp) cc_final: 0.1607 (mmp) REVERT: B 247 TYR cc_start: 0.8312 (t80) cc_final: 0.7671 (t80) REVERT: C 311 LYS cc_start: -0.2480 (mttt) cc_final: -0.2743 (tptm) REVERT: F 560 MET cc_start: 0.3160 (tpt) cc_final: 0.2797 (ttp) REVERT: a 52 ARG cc_start: 0.7945 (mtt90) cc_final: 0.7640 (mmt90) REVERT: b 58 LEU cc_start: 0.8966 (tp) cc_final: 0.8714 (tp) REVERT: b 81 VAL cc_start: 0.6480 (t) cc_final: 0.5790 (t) REVERT: e 60 LEU cc_start: 0.7527 (mt) cc_final: 0.6898 (pp) REVERT: h 101 LEU cc_start: 0.8873 (mt) cc_final: 0.8483 (tp) outliers start: 3 outliers final: 0 residues processed: 184 average time/residue: 0.4135 time to fit residues: 120.9051 Evaluate side-chains 134 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 133 time to evaluate : 2.845 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 289 random chunks: chunk 108 optimal weight: 30.0000 chunk 139 optimal weight: 9.9990 chunk 85 optimal weight: 3.9990 chunk 15 optimal weight: 5.9990 chunk 198 optimal weight: 9.9990 chunk 181 optimal weight: 0.0470 chunk 245 optimal weight: 8.9990 chunk 228 optimal weight: 5.9990 chunk 143 optimal weight: 5.9990 chunk 283 optimal weight: 30.0000 chunk 100 optimal weight: 40.0000 overall best weight: 4.4086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 857 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 302 HIS E 444 GLN ** E 448 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 331 ASN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 330 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4140 r_free = 0.4140 target = 0.081321 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3721 r_free = 0.3721 target = 0.056535 restraints weight = 264433.758| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.058054 restraints weight = 154021.323| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3777 r_free = 0.3777 target = 0.058974 restraints weight = 107277.125| |-----------------------------------------------------------------------------| r_work (final): 0.3481 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6944 moved from start: 0.8209 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 1.204 29056 Z= 0.469 Angle : 0.692 23.636 40465 Z= 0.389 Chirality : 0.041 0.190 4466 Planarity : 0.005 0.068 4129 Dihedral : 26.985 89.312 6239 Min Nonbonded Distance : 1.918 Molprobity Statistics. All-atom Clashscore : 14.83 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.33 % Favored : 94.63 % Rotamer: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.16), residues: 2646 helix: 0.78 (0.13), residues: 1512 sheet: -0.68 (0.46), residues: 124 loop : -1.75 (0.19), residues: 1010 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP D 236 HIS 0.008 0.001 HIS E 448 PHE 0.024 0.002 PHE F 308 TYR 0.028 0.002 TYR g 50 ARG 0.005 0.001 ARG E 496 Details of bonding type rmsd hydrogen bonds : bond 0.05340 ( 1499) hydrogen bonds : angle 4.28197 ( 4070) metal coordination : bond 0.00603 ( 23) metal coordination : angle 3.59224 ( 18) covalent geometry : bond 0.01076 (29033) covalent geometry : angle 0.68788 (40447) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 181 time to evaluate : 2.648 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: A 1257 MET cc_start: 0.5046 (mtp) cc_final: 0.4649 (mtp) REVERT: A 1345 HIS cc_start: 0.0597 (t-90) cc_final: -0.0624 (m170) REVERT: E 387 PHE cc_start: 0.1810 (p90) cc_final: 0.1251 (m-10) REVERT: E 496 ARG cc_start: 0.5527 (mpp-170) cc_final: 0.4967 (tpp-160) REVERT: E 567 PHE cc_start: -0.3084 (m-10) cc_final: -0.3292 (m-80) REVERT: B 47 MET cc_start: 0.3088 (mmt) cc_final: 0.2482 (mtt) REVERT: B 247 TYR cc_start: 0.8254 (t80) cc_final: 0.7778 (t80) REVERT: B 294 CYS cc_start: 0.6638 (m) cc_final: 0.6295 (m) REVERT: C 311 LYS cc_start: -0.2709 (mttt) cc_final: -0.2967 (tptm) REVERT: b 58 LEU cc_start: 0.9064 (tp) cc_final: 0.8757 (tp) REVERT: c 90 ASP cc_start: 0.7218 (t0) cc_final: 0.6960 (t0) REVERT: d 121 TYR cc_start: 0.7789 (t80) cc_final: 0.7462 (t80) REVERT: e 60 LEU cc_start: 0.7500 (mt) cc_final: 0.6903 (pp) REVERT: g 38 ASN cc_start: 0.7052 (t0) cc_final: 0.6694 (t0) REVERT: G 113 ASN cc_start: 0.4015 (m-40) cc_final: 0.3635 (p0) outliers start: 0 outliers final: 0 residues processed: 181 average time/residue: 0.4111 time to fit residues: 118.2049 Evaluate side-chains 145 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 145 time to evaluate : 3.243 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 289 random chunks: chunk 234 optimal weight: 5.9990 chunk 218 optimal weight: 4.9990 chunk 277 optimal weight: 10.0000 chunk 283 optimal weight: 10.0000 chunk 193 optimal weight: 0.0470 chunk 47 optimal weight: 40.0000 chunk 112 optimal weight: 20.0000 chunk 179 optimal weight: 0.0050 chunk 230 optimal weight: 6.9990 chunk 10 optimal weight: 9.9990 chunk 267 optimal weight: 10.0000 overall best weight: 3.6098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 857 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 961 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 302 HIS E 346 HIS ** E 406 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 444 GLN ** E 448 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 495 GLN B 38 HIS ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 331 ASN ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 GLN F 346 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4146 r_free = 0.4146 target = 0.081470 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.056754 restraints weight = 267828.434| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 47)----------------| | r_work = 0.3765 r_free = 0.3765 target = 0.058272 restraints weight = 157884.883| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.3785 r_free = 0.3785 target = 0.059184 restraints weight = 110322.310| |-----------------------------------------------------------------------------| r_work (final): 0.3485 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6957 moved from start: 0.8570 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 1.204 29056 Z= 0.463 Angle : 0.662 23.745 40465 Z= 0.373 Chirality : 0.039 0.175 4466 Planarity : 0.005 0.057 4129 Dihedral : 26.818 89.936 6239 Min Nonbonded Distance : 1.930 Molprobity Statistics. All-atom Clashscore : 14.25 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.22 % Favored : 94.75 % Rotamer: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.15 (0.16), residues: 2646 helix: 0.97 (0.13), residues: 1505 sheet: -0.71 (0.47), residues: 118 loop : -1.66 (0.19), residues: 1023 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP A1151 HIS 0.015 0.001 HIS E 448 PHE 0.018 0.002 PHE h 65 TYR 0.026 0.002 TYR F 372 ARG 0.006 0.000 ARG E 384 Details of bonding type rmsd hydrogen bonds : bond 0.05042 ( 1499) hydrogen bonds : angle 4.16468 ( 4070) metal coordination : bond 0.00815 ( 23) metal coordination : angle 3.00816 ( 18) covalent geometry : bond 0.01061 (29033) covalent geometry : angle 0.65865 (40447) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 183 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 183 time to evaluate : 2.782 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 1257 MET cc_start: 0.5054 (mtp) cc_final: 0.4849 (mtp) REVERT: A 1331 GLU cc_start: 0.4394 (pm20) cc_final: 0.4141 (tp30) REVERT: A 1345 HIS cc_start: 0.0154 (t-90) cc_final: -0.1156 (m170) REVERT: E 258 GLU cc_start: 0.1663 (tp30) cc_final: 0.1121 (mp0) REVERT: E 387 PHE cc_start: 0.1253 (p90) cc_final: 0.0998 (t80) REVERT: E 496 ARG cc_start: 0.5670 (mpp-170) cc_final: 0.4892 (tpp-160) REVERT: B 47 MET cc_start: 0.3340 (mmt) cc_final: 0.2685 (mtt) REVERT: B 53 MET cc_start: 0.4632 (tpt) cc_final: 0.4405 (tpt) REVERT: B 247 TYR cc_start: 0.8350 (t80) cc_final: 0.8025 (t80) REVERT: C 311 LYS cc_start: -0.2709 (mttt) cc_final: -0.2964 (tptm) REVERT: F 576 LYS cc_start: 0.0449 (mmmt) cc_final: 0.0229 (mttt) REVERT: b 58 LEU cc_start: 0.9103 (tp) cc_final: 0.8783 (tp) REVERT: c 90 ASP cc_start: 0.7173 (t0) cc_final: 0.6256 (t0) REVERT: c 92 GLU cc_start: 0.6526 (pm20) cc_final: 0.6189 (pm20) REVERT: c 93 LEU cc_start: 0.8465 (mm) cc_final: 0.8102 (mm) REVERT: d 121 TYR cc_start: 0.7696 (t80) cc_final: 0.7386 (t80) REVERT: e 60 LEU cc_start: 0.7546 (mt) cc_final: 0.6880 (pp) REVERT: h 62 MET cc_start: 0.8312 (mmm) cc_final: 0.8027 (mmm) outliers start: 0 outliers final: 0 residues processed: 183 average time/residue: 0.4040 time to fit residues: 118.5387 Evaluate side-chains 140 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 140 time to evaluate : 2.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 289 random chunks: chunk 121 optimal weight: 30.0000 chunk 8 optimal weight: 0.0370 chunk 267 optimal weight: 10.0000 chunk 167 optimal weight: 6.9990 chunk 168 optimal weight: 10.0000 chunk 140 optimal weight: 9.9990 chunk 287 optimal weight: 30.0000 chunk 20 optimal weight: 8.9990 chunk 202 optimal weight: 9.9990 chunk 228 optimal weight: 0.9980 chunk 12 optimal weight: 2.9990 overall best weight: 4.0064 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 857 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 961 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 302 HIS E 444 GLN ** E 448 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 495 GLN ** B 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 369 HIS d 82 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4138 r_free = 0.4138 target = 0.081092 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.3714 r_free = 0.3714 target = 0.056148 restraints weight = 269252.528| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 58)----------------| | r_work = 0.3751 r_free = 0.3751 target = 0.057665 restraints weight = 152296.644| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3772 r_free = 0.3772 target = 0.058631 restraints weight = 105735.434| |-----------------------------------------------------------------------------| r_work (final): 0.3475 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6972 moved from start: 0.8978 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 1.204 29056 Z= 0.466 Angle : 0.678 23.784 40465 Z= 0.381 Chirality : 0.040 0.194 4466 Planarity : 0.005 0.067 4129 Dihedral : 26.799 89.362 6239 Min Nonbonded Distance : 1.904 Molprobity Statistics. All-atom Clashscore : 14.47 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.48 % Favored : 94.48 % Rotamer: Outliers : 0.04 % Allowed : 1.46 % Favored : 98.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.16), residues: 2646 helix: 0.93 (0.13), residues: 1507 sheet: -0.80 (0.47), residues: 111 loop : -1.62 (0.19), residues: 1028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP D 236 HIS 0.009 0.001 HIS E 448 PHE 0.050 0.002 PHE E 567 TYR 0.025 0.002 TYR F 372 ARG 0.007 0.001 ARG E 384 Details of bonding type rmsd hydrogen bonds : bond 0.05277 ( 1499) hydrogen bonds : angle 4.18238 ( 4070) metal coordination : bond 0.00639 ( 23) metal coordination : angle 3.43660 ( 18) covalent geometry : bond 0.01069 (29033) covalent geometry : angle 0.67384 (40447) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 175 time to evaluate : 2.742 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 841 MET cc_start: 0.3751 (ptp) cc_final: 0.3481 (ptp) REVERT: A 1145 TYR cc_start: 0.6248 (t80) cc_final: 0.5994 (t80) REVERT: A 1345 HIS cc_start: 0.0183 (t-90) cc_final: -0.1140 (m170) REVERT: E 258 GLU cc_start: 0.1742 (tp30) cc_final: 0.1233 (mp0) REVERT: E 387 PHE cc_start: 0.1202 (p90) cc_final: 0.0743 (t80) REVERT: E 496 ARG cc_start: 0.5885 (mpp-170) cc_final: 0.5524 (tpp-160) REVERT: B 47 MET cc_start: 0.3296 (mmt) cc_final: 0.2662 (mtt) REVERT: B 247 TYR cc_start: 0.8365 (t80) cc_final: 0.7961 (t80) REVERT: B 281 LEU cc_start: 0.7264 (mp) cc_final: 0.7011 (tp) REVERT: F 576 LYS cc_start: 0.0322 (mmmt) cc_final: 0.0094 (mttt) REVERT: c 93 LEU cc_start: 0.8439 (mm) cc_final: 0.8146 (mm) REVERT: d 121 TYR cc_start: 0.7657 (t80) cc_final: 0.7408 (t80) REVERT: e 60 LEU cc_start: 0.7529 (mt) cc_final: 0.6870 (pp) outliers start: 1 outliers final: 0 residues processed: 176 average time/residue: 0.4428 time to fit residues: 124.0743 Evaluate side-chains 142 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 142 time to evaluate : 2.966 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 289 random chunks: chunk 47 optimal weight: 30.0000 chunk 262 optimal weight: 10.0000 chunk 195 optimal weight: 1.9990 chunk 149 optimal weight: 2.9990 chunk 15 optimal weight: 4.9990 chunk 62 optimal weight: 7.9990 chunk 287 optimal weight: 7.9990 chunk 261 optimal weight: 10.0000 chunk 121 optimal weight: 2.9990 chunk 194 optimal weight: 5.9990 chunk 66 optimal weight: 30.0000 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 857 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 961 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 302 HIS E 444 GLN ** E 448 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 495 GLN B 38 HIS ** B 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 113 HIS G 18 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4141 r_free = 0.4141 target = 0.081102 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3717 r_free = 0.3717 target = 0.056200 restraints weight = 270138.374| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 57)----------------| | r_work = 0.3755 r_free = 0.3755 target = 0.057761 restraints weight = 152718.987| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3776 r_free = 0.3776 target = 0.058684 restraints weight = 105084.621| |-----------------------------------------------------------------------------| r_work (final): 0.3480 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6975 moved from start: 0.9344 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 1.204 29056 Z= 0.463 Angle : 0.662 23.907 40465 Z= 0.373 Chirality : 0.040 0.179 4466 Planarity : 0.005 0.055 4129 Dihedral : 26.764 89.428 6239 Min Nonbonded Distance : 1.909 Molprobity Statistics. All-atom Clashscore : 14.21 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.29 % Favored : 94.67 % Rotamer: Outliers : 0.00 % Allowed : 0.96 % Favored : 99.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.06 (0.16), residues: 2646 helix: 1.03 (0.13), residues: 1502 sheet: -0.81 (0.48), residues: 100 loop : -1.57 (0.19), residues: 1044 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP D 236 HIS 0.010 0.001 HIS E 448 PHE 0.018 0.002 PHE E 387 TYR 0.027 0.002 TYR F 372 ARG 0.007 0.000 ARG e 83 Details of bonding type rmsd hydrogen bonds : bond 0.05113 ( 1499) hydrogen bonds : angle 4.11336 ( 4070) metal coordination : bond 0.00659 ( 23) metal coordination : angle 3.24182 ( 18) covalent geometry : bond 0.01062 (29033) covalent geometry : angle 0.65885 (40447) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 181 time to evaluate : 2.600 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 841 MET cc_start: 0.3825 (ptp) cc_final: 0.3539 (ptp) REVERT: A 1345 HIS cc_start: 0.0010 (t-90) cc_final: -0.1114 (m170) REVERT: E 298 LYS cc_start: 0.4159 (mppt) cc_final: 0.3757 (pttt) REVERT: E 387 PHE cc_start: -0.0062 (p90) cc_final: -0.0402 (t80) REVERT: E 496 ARG cc_start: 0.6112 (mpp-170) cc_final: 0.5377 (tpp-160) REVERT: B 47 MET cc_start: 0.3386 (mmt) cc_final: 0.2789 (mtt) REVERT: B 247 TYR cc_start: 0.8359 (t80) cc_final: 0.7952 (t80) REVERT: F 576 LYS cc_start: 0.0098 (mmmt) cc_final: -0.0105 (mttt) REVERT: a 52 ARG cc_start: 0.7978 (mtt90) cc_final: 0.7711 (mmt90) REVERT: c 92 GLU cc_start: 0.6634 (pm20) cc_final: 0.6345 (pm20) REVERT: d 121 TYR cc_start: 0.7621 (t80) cc_final: 0.7390 (t80) REVERT: e 60 LEU cc_start: 0.7404 (mt) cc_final: 0.6725 (pp) outliers start: 0 outliers final: 0 residues processed: 181 average time/residue: 0.3807 time to fit residues: 110.8152 Evaluate side-chains 140 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 140 time to evaluate : 2.598 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 289 random chunks: chunk 50 optimal weight: 5.9990 chunk 133 optimal weight: 2.9990 chunk 86 optimal weight: 5.9990 chunk 122 optimal weight: 7.9990 chunk 0 optimal weight: 30.0000 chunk 277 optimal weight: 10.0000 chunk 33 optimal weight: 20.0000 chunk 182 optimal weight: 6.9990 chunk 14 optimal weight: 30.0000 chunk 140 optimal weight: 5.9990 chunk 120 optimal weight: 7.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 961 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1293 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 444 GLN ** E 448 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 495 GLN ** B 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 125 GLN f 93 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4116 r_free = 0.4116 target = 0.079988 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3682 r_free = 0.3682 target = 0.055262 restraints weight = 273462.458| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 55)----------------| | r_work = 0.3719 r_free = 0.3719 target = 0.056776 restraints weight = 152934.887| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3740 r_free = 0.3740 target = 0.057683 restraints weight = 105095.251| |-----------------------------------------------------------------------------| r_work (final): 0.3451 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7019 moved from start: 0.9967 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 1.204 29056 Z= 0.484 Angle : 0.740 23.981 40465 Z= 0.412 Chirality : 0.043 0.199 4466 Planarity : 0.005 0.066 4129 Dihedral : 27.093 91.615 6239 Min Nonbonded Distance : 1.873 Molprobity Statistics. All-atom Clashscore : 17.49 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.82 % Favored : 94.14 % Rotamer: Outliers : 0.00 % Allowed : 0.92 % Favored : 99.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.43 (0.16), residues: 2646 helix: 0.68 (0.13), residues: 1502 sheet: -0.82 (0.50), residues: 106 loop : -1.66 (0.19), residues: 1038 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP D 236 HIS 0.015 0.002 HIS E 448 PHE 0.042 0.002 PHE E 567 TYR 0.029 0.002 TYR F 372 ARG 0.006 0.001 ARG G 110 Details of bonding type rmsd hydrogen bonds : bond 0.06409 ( 1499) hydrogen bonds : angle 4.47951 ( 4070) metal coordination : bond 0.00826 ( 23) metal coordination : angle 3.97558 ( 18) covalent geometry : bond 0.01109 (29033) covalent geometry : angle 0.73527 (40447) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 173 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 173 time to evaluate : 2.761 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1257 MET cc_start: 0.5105 (mtp) cc_final: 0.4691 (mtp) REVERT: A 1345 HIS cc_start: 0.0561 (t-90) cc_final: -0.1009 (m-70) REVERT: E 387 PHE cc_start: 0.0393 (p90) cc_final: -0.0009 (t80) REVERT: B 38 HIS cc_start: 0.6854 (m90) cc_final: 0.6518 (p90) REVERT: B 47 MET cc_start: 0.3324 (mmt) cc_final: 0.2719 (mtt) REVERT: B 204 MET cc_start: 0.1547 (pmm) cc_final: 0.1086 (pmm) REVERT: C 347 MET cc_start: -0.3812 (tpt) cc_final: -0.4194 (ppp) REVERT: F 576 LYS cc_start: 0.0278 (mmmt) cc_final: 0.0048 (mttt) REVERT: a 52 ARG cc_start: 0.7992 (mtt90) cc_final: 0.7734 (mmt90) REVERT: b 59 LYS cc_start: 0.8659 (ptmt) cc_final: 0.8297 (pttm) REVERT: d 121 TYR cc_start: 0.7819 (t80) cc_final: 0.7543 (t80) REVERT: e 60 LEU cc_start: 0.7440 (mt) cc_final: 0.6777 (pp) outliers start: 0 outliers final: 0 residues processed: 173 average time/residue: 0.3964 time to fit residues: 110.4615 Evaluate side-chains 138 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 138 time to evaluate : 2.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 289 random chunks: chunk 201 optimal weight: 7.9990 chunk 252 optimal weight: 3.9990 chunk 81 optimal weight: 30.0000 chunk 121 optimal weight: 10.0000 chunk 200 optimal weight: 5.9990 chunk 11 optimal weight: 30.0000 chunk 197 optimal weight: 0.8980 chunk 99 optimal weight: 6.9990 chunk 202 optimal weight: 9.9990 chunk 29 optimal weight: 9.9990 chunk 173 optimal weight: 40.0000 overall best weight: 5.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 785 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 913 ASN ** A 961 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 302 HIS ** E 448 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 495 GLN ** B 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 346 HIS c 38 ASN f 75 HIS f 93 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4117 r_free = 0.4117 target = 0.079996 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 74)----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.055516 restraints weight = 269964.111| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 56)----------------| | r_work = 0.3720 r_free = 0.3720 target = 0.056971 restraints weight = 153376.302| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3740 r_free = 0.3740 target = 0.057797 restraints weight = 106226.855| |-----------------------------------------------------------------------------| r_work (final): 0.3446 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7006 moved from start: 1.0287 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 1.204 29056 Z= 0.476 Angle : 0.714 23.980 40465 Z= 0.398 Chirality : 0.042 0.328 4466 Planarity : 0.005 0.057 4129 Dihedral : 27.093 92.756 6239 Min Nonbonded Distance : 1.897 Molprobity Statistics. All-atom Clashscore : 15.94 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.37 % Favored : 94.60 % Rotamer: Outliers : 0.00 % Allowed : 0.58 % Favored : 99.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.49 (0.16), residues: 2646 helix: 0.66 (0.13), residues: 1500 sheet: -0.97 (0.47), residues: 111 loop : -1.72 (0.19), residues: 1035 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP D 236 HIS 0.010 0.002 HIS E 448 PHE 0.035 0.002 PHE E 567 TYR 0.028 0.002 TYR F 372 ARG 0.019 0.001 ARG b 35 Details of bonding type rmsd hydrogen bonds : bond 0.05821 ( 1499) hydrogen bonds : angle 4.39378 ( 4070) metal coordination : bond 0.00840 ( 23) metal coordination : angle 3.82294 ( 18) covalent geometry : bond 0.01090 (29033) covalent geometry : angle 0.70951 (40447) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5292 Ramachandran restraints generated. 2646 Oldfield, 0 Emsley, 2646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 174 time to evaluate : 2.667 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 680 HIS cc_start: 0.6182 (m-70) cc_final: 0.5973 (m-70) REVERT: A 841 MET cc_start: 0.4242 (ptp) cc_final: 0.4036 (ptp) REVERT: A 1257 MET cc_start: 0.4707 (mtp) cc_final: 0.4375 (mtp) REVERT: A 1345 HIS cc_start: 0.0259 (t-90) cc_final: -0.1182 (m170) REVERT: E 387 PHE cc_start: 0.0408 (p90) cc_final: -0.0011 (t80) REVERT: E 496 ARG cc_start: 0.6322 (mpp-170) cc_final: 0.5489 (tpp80) REVERT: B 38 HIS cc_start: 0.6960 (m90) cc_final: 0.6609 (p90) REVERT: B 47 MET cc_start: 0.3033 (mmt) cc_final: 0.2367 (mtt) REVERT: C 347 MET cc_start: -0.3396 (tpt) cc_final: -0.4035 (ppp) REVERT: F 576 LYS cc_start: 0.0515 (mmmt) cc_final: 0.0300 (mttp) REVERT: a 52 ARG cc_start: 0.8006 (mtt90) cc_final: 0.7756 (mmt90) REVERT: b 88 TYR cc_start: 0.7580 (m-10) cc_final: 0.7046 (m-80) REVERT: c 92 GLU cc_start: 0.6698 (pm20) cc_final: 0.6347 (pm20) REVERT: d 121 TYR cc_start: 0.7858 (t80) cc_final: 0.7571 (t80) REVERT: e 60 LEU cc_start: 0.7450 (mt) cc_final: 0.6745 (pp) outliers start: 0 outliers final: 0 residues processed: 174 average time/residue: 0.4077 time to fit residues: 115.1022 Evaluate side-chains 139 residues out of total 2403 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 139 time to evaluate : 2.794 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 289 random chunks: chunk 274 optimal weight: 10.0000 chunk 257 optimal weight: 10.0000 chunk 167 optimal weight: 4.9990 chunk 3 optimal weight: 3.9990 chunk 142 optimal weight: 8.9990 chunk 89 optimal weight: 5.9990 chunk 80 optimal weight: 3.9990 chunk 120 optimal weight: 6.9990 chunk 278 optimal weight: 10.0000 chunk 59 optimal weight: 20.0000 chunk 179 optimal weight: 40.0000 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 779 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 913 ASN ** A 961 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 371 GLN ** E 402 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 448 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 495 GLN ** B 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 75 HIS f 93 GLN G 104 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4106 r_free = 0.4106 target = 0.079497 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.3681 r_free = 0.3681 target = 0.055217 restraints weight = 270781.964| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 60)----------------| | r_work = 0.3716 r_free = 0.3716 target = 0.056679 restraints weight = 153043.021| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3735 r_free = 0.3735 target = 0.057503 restraints weight = 105780.572| |-----------------------------------------------------------------------------| r_work (final): 0.3445 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7018 moved from start: 1.0607 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 1.204 29056 Z= 0.479 Angle : 0.729 23.972 40465 Z= 0.406 Chirality : 0.042 0.296 4466 Planarity : 0.005 0.057 4129 Dihedral : 27.194 92.046 6239 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 16.75 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.97 % Favored : 93.99 % Rotamer: Outliers : 0.04 % Allowed : 0.33 % Favored : 99.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.65 (0.16), residues: 2646 helix: 0.55 (0.13), residues: 1511 sheet: -0.98 (0.58), residues: 75 loop : -1.82 (0.18), residues: 1060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP D 236 HIS 0.010 0.002 HIS B 43 PHE 0.036 0.002 PHE E 567 TYR 0.031 0.002 TYR C 288 ARG 0.006 0.001 ARG b 92 Details of bonding type rmsd hydrogen bonds : bond 0.06196 ( 1499) hydrogen bonds : angle 4.48576 ( 4070) metal coordination : bond 0.00988 ( 23) metal coordination : angle 4.57792 ( 18) covalent geometry : bond 0.01096 (29033) covalent geometry : angle 0.72309 (40447) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 13542.06 seconds wall clock time: 235 minutes 33.18 seconds (14133.18 seconds total)