Starting phenix.real_space_refine on Sun Jan 26 08:10:34 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8x0l_37981/01_2025/8x0l_37981.cif Found real_map, /net/cci-nas-00/data/ceres_data/8x0l_37981/01_2025/8x0l_37981.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8x0l_37981/01_2025/8x0l_37981.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8x0l_37981/01_2025/8x0l_37981.map" model { file = "/net/cci-nas-00/data/ceres_data/8x0l_37981/01_2025/8x0l_37981.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8x0l_37981/01_2025/8x0l_37981.cif" } resolution = 3.5 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= 0.007 sd= 0.063 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: 5 Type Number sf(0) Gaussians Ca 3 9.91 5 S 195 5.16 5 C 15438 2.51 5 N 4251 2.21 5 O 4668 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 123 residue(s): 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 24555 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 1249 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1249 Classifications: {'peptide': 162} Link IDs: {'PTRANS': 7, 'TRANS': 154} Chain: "B" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3256 Classifications: {'peptide': 418} Link IDs: {'PTRANS': 31, 'TRANS': 386} Chain: "C" Number of atoms: 3329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 3329 Classifications: {'peptide': 438} Link IDs: {'PCIS': 2, 'PTRANS': 26, 'TRANS': 409} Chain: "E" Number of atoms: 1249 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1249 Classifications: {'peptide': 162} Link IDs: {'PTRANS': 7, 'TRANS': 154} Chain: "F" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3256 Classifications: {'peptide': 418} Link IDs: {'PTRANS': 31, 'TRANS': 386} Chain: "G" Number of atoms: 3329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 3329 Classifications: {'peptide': 438} Link IDs: {'PCIS': 2, 'PTRANS': 26, 'TRANS': 409} Chain: "I" Number of atoms: 1249 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 1249 Classifications: {'peptide': 162} Link IDs: {'PTRANS': 7, 'TRANS': 154} Chain: "J" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3256 Classifications: {'peptide': 418} Link IDs: {'PTRANS': 31, 'TRANS': 386} Chain: "K" Number of atoms: 3329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 3329 Classifications: {'peptide': 438} Link IDs: {'PCIS': 2, 'PTRANS': 26, 'TRANS': 409} Chain: "H" Number of atoms: 280 Number of conformers: 1 Conformer: "" Number of residues, atoms: 37, 280 Classifications: {'peptide': 37} Link IDs: {'PTRANS': 1, 'TRANS': 35} Chain: "D" Number of atoms: 280 Number of conformers: 1 Conformer: "" Number of residues, atoms: 37, 280 Classifications: {'peptide': 37} Link IDs: {'PTRANS': 1, 'TRANS': 35} Chain: "L" Number of atoms: 280 Number of conformers: 1 Conformer: "" Number of residues, atoms: 37, 280 Classifications: {'peptide': 37} Link IDs: {'PTRANS': 1, 'TRANS': 35} Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "G" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "H" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Time building chain proxies: 15.69, per 1000 atoms: 0.64 Number of scatterers: 24555 At special positions: 0 Unit cell: (188.1, 176, 196.9, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Ca 3 19.99 S 195 16.00 O 4668 8.00 N 4251 7.00 C 15438 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=51, symmetry=0 Simple disulfide: pdb=" SG CYS B 352 " - pdb=" SG CYS B 458 " distance=2.03 Simple disulfide: pdb=" SG CYS B 355 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 424 " - pdb=" SG CYS B 438 " distance=2.02 Simple disulfide: pdb=" SG CYS B 486 " - pdb=" SG CYS B 598 " distance=2.04 Simple disulfide: pdb=" SG CYS B 534 " - pdb=" SG CYS B 558 " distance=2.02 Simple disulfide: pdb=" SG CYS B 536 " - pdb=" SG CYS B 553 " distance=2.03 Simple disulfide: pdb=" SG CYS C 864 " - pdb=" SG CYS C 929 " distance=2.03 Simple disulfide: pdb=" SG CYS C 877 " - pdb=" SG CYS C 909 " distance=2.03 Simple disulfide: pdb=" SG CYS C 878 " - pdb=" SG CYS C 911 " distance=2.03 Simple disulfide: pdb=" SG CYS C 883 " - pdb=" SG CYS C 893 " distance=2.03 Simple disulfide: pdb=" SG CYS C1074 " - pdb=" SG CYS C1086 " distance=2.03 Simple disulfide: pdb=" SG CYS C1116 " - pdb=" SG CYS C1191 " distance=2.03 Simple disulfide: pdb=" SG CYS C1121 " - pdb=" SG CYS C1195 " distance=2.03 Simple disulfide: pdb=" SG CYS C1143 " - pdb=" SG CYS C1185 " distance=2.03 Simple disulfide: pdb=" SG CYS F 352 " - pdb=" SG CYS F 458 " distance=2.03 Simple disulfide: pdb=" SG CYS F 355 " - pdb=" SG CYS F 361 " distance=2.03 Simple disulfide: pdb=" SG CYS F 424 " - pdb=" SG CYS F 438 " distance=2.03 Simple disulfide: pdb=" SG CYS F 486 " - pdb=" SG CYS F 598 " distance=2.03 Simple disulfide: pdb=" SG CYS F 534 " - pdb=" SG CYS F 558 " distance=2.03 Simple disulfide: pdb=" SG CYS F 536 " - pdb=" SG CYS F 553 " distance=2.03 Simple disulfide: pdb=" SG CYS G 864 " - pdb=" SG CYS G 929 " distance=2.03 Simple disulfide: pdb=" SG CYS G 877 " - pdb=" SG CYS G 909 " distance=2.04 Simple disulfide: pdb=" SG CYS G 878 " - pdb=" SG CYS G 911 " distance=2.03 Simple disulfide: pdb=" SG CYS G 883 " - pdb=" SG CYS G 893 " distance=2.03 Simple disulfide: pdb=" SG CYS G1074 " - pdb=" SG CYS G1086 " distance=2.03 Simple disulfide: pdb=" SG CYS G1116 " - pdb=" SG CYS G1191 " distance=2.03 Simple disulfide: pdb=" SG CYS G1121 " - pdb=" SG CYS G1195 " distance=2.03 Simple disulfide: pdb=" SG CYS G1143 " - pdb=" SG CYS G1185 " distance=2.03 Simple disulfide: pdb=" SG CYS J 352 " - pdb=" SG CYS J 458 " distance=2.03 Simple disulfide: pdb=" SG CYS J 355 " - pdb=" SG CYS J 361 " distance=2.04 Simple disulfide: pdb=" SG CYS J 424 " - pdb=" SG CYS J 438 " distance=2.04 Simple disulfide: pdb=" SG CYS J 486 " - pdb=" SG CYS J 598 " distance=2.04 Simple disulfide: pdb=" SG CYS J 534 " - pdb=" SG CYS J 558 " distance=2.03 Simple disulfide: pdb=" SG CYS J 536 " - pdb=" SG CYS J 553 " distance=2.03 Simple disulfide: pdb=" SG CYS K 864 " - pdb=" SG CYS K 929 " distance=2.03 Simple disulfide: pdb=" SG CYS K 877 " - pdb=" SG CYS K 909 " distance=2.03 Simple disulfide: pdb=" SG CYS K 878 " - pdb=" SG CYS K 911 " distance=2.03 Simple disulfide: pdb=" SG CYS K 883 " - pdb=" SG CYS K 893 " distance=2.03 Simple disulfide: pdb=" SG CYS K1074 " - pdb=" SG CYS K1086 " distance=2.03 Simple disulfide: pdb=" SG CYS K1116 " - pdb=" SG CYS K1191 " distance=2.03 Simple disulfide: pdb=" SG CYS K1121 " - pdb=" SG CYS K1195 " distance=2.03 Simple disulfide: pdb=" SG CYS K1143 " - pdb=" SG CYS K1185 " distance=2.03 Simple disulfide: pdb=" SG CYS H 83 " - pdb=" SG CYS H 97 " distance=2.03 Simple disulfide: pdb=" SG CYS H 90 " - pdb=" SG CYS H 110 " distance=2.03 Simple disulfide: pdb=" SG CYS H 104 " - pdb=" SG CYS H 119 " distance=2.03 Simple disulfide: pdb=" SG CYS D 83 " - pdb=" SG CYS D 97 " distance=2.03 Simple disulfide: pdb=" SG CYS D 90 " - pdb=" SG CYS D 110 " distance=2.03 Simple disulfide: pdb=" SG CYS D 104 " - pdb=" SG CYS D 119 " distance=2.03 Simple disulfide: pdb=" SG CYS L 83 " - pdb=" SG CYS L 97 " distance=2.03 Simple disulfide: pdb=" SG CYS L 90 " - pdb=" SG CYS L 110 " distance=2.03 Simple disulfide: pdb=" SG CYS L 104 " - pdb=" SG CYS L 119 " distance=2.03 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 Links applied BETA1-4 " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " NAG-ASN " NAG C1701 " - " ASN C 956 " " NAG G1701 " - " ASN G 956 " " NAG K1701 " - " ASN K 956 " " NAG M 1 " - " ASN B 533 " " NAG N 1 " - " ASN B 595 " " NAG O 1 " - " ASN F 533 " " NAG P 1 " - " ASN F 595 " " NAG Q 1 " - " ASN J 533 " " NAG R 1 " - " ASN J 595 " Time building additional restraints: 6.11 Conformation dependent library (CDL) restraints added in 2.9 seconds 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5856 Finding SS restraints... Secondary structure from input PDB file: 45 helices and 58 sheets defined 14.8% alpha, 29.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.17 Creating SS restraints... Processing helix chain 'A' and resid 106 through 119 removed outlier: 3.805A pdb=" N ASP A 118 " --> pdb=" O LYS A 114 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 178 Processing helix chain 'B' and resid 336 through 344 removed outlier: 4.669A pdb=" N VAL B 341 " --> pdb=" O HIS B 338 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA B 344 " --> pdb=" O VAL B 341 " (cutoff:3.500A) Processing helix chain 'B' and resid 414 through 416 No H-bonds generated for 'chain 'B' and resid 414 through 416' Processing helix chain 'B' and resid 554 through 556 No H-bonds generated for 'chain 'B' and resid 554 through 556' Processing helix chain 'B' and resid 683 through 695 Processing helix chain 'B' and resid 695 through 730 Processing helix chain 'B' and resid 731 through 734 Processing helix chain 'B' and resid 741 through 748 Processing helix chain 'C' and resid 1053 through 1061 removed outlier: 3.699A pdb=" N TYR C1057 " --> pdb=" O SER C1053 " (cutoff:3.500A) Processing helix chain 'C' and resid 1065 through 1069 Processing helix chain 'C' and resid 1070 through 1074 removed outlier: 4.023A pdb=" N GLY C1073 " --> pdb=" O ALA C1070 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N CYS C1074 " --> pdb=" O PRO C1071 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1070 through 1074' Processing helix chain 'C' and resid 1098 through 1102 removed outlier: 3.730A pdb=" N ALA C1101 " --> pdb=" O PRO C1098 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N PHE C1102 " --> pdb=" O ASP C1099 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1098 through 1102' Processing helix chain 'C' and resid 1219 through 1253 removed outlier: 3.617A pdb=" N ARG C1253 " --> pdb=" O ILE C1249 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 117 Processing helix chain 'E' and resid 152 through 158 removed outlier: 3.507A pdb=" N LYS E 157 " --> pdb=" O ALA E 153 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU E 158 " --> pdb=" O ASP E 154 " (cutoff:3.500A) Processing helix chain 'E' and resid 212 through 214 No H-bonds generated for 'chain 'E' and resid 212 through 214' Processing helix chain 'F' and resid 336 through 344 removed outlier: 4.555A pdb=" N VAL F 341 " --> pdb=" O HIS F 338 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA F 344 " --> pdb=" O VAL F 341 " (cutoff:3.500A) Processing helix chain 'F' and resid 414 through 416 No H-bonds generated for 'chain 'F' and resid 414 through 416' Processing helix chain 'F' and resid 554 through 558 Processing helix chain 'F' and resid 683 through 695 Processing helix chain 'F' and resid 695 through 729 Processing helix chain 'F' and resid 730 through 734 Processing helix chain 'F' and resid 743 through 748 Processing helix chain 'G' and resid 1053 through 1061 removed outlier: 3.615A pdb=" N GLU G1061 " --> pdb=" O TYR G1057 " (cutoff:3.500A) Processing helix chain 'G' and resid 1065 through 1069 Processing helix chain 'G' and resid 1070 through 1074 removed outlier: 4.190A pdb=" N GLY G1073 " --> pdb=" O ALA G1070 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N CYS G1074 " --> pdb=" O PRO G1071 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1070 through 1074' Processing helix chain 'G' and resid 1098 through 1102 removed outlier: 3.600A pdb=" N ALA G1101 " --> pdb=" O PRO G1098 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N PHE G1102 " --> pdb=" O ASP G1099 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1098 through 1102' Processing helix chain 'G' and resid 1219 through 1253 Processing helix chain 'I' and resid 107 through 120 removed outlier: 3.825A pdb=" N ASP I 118 " --> pdb=" O LYS I 114 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE I 120 " --> pdb=" O GLU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 152 through 157 removed outlier: 3.625A pdb=" N LYS I 157 " --> pdb=" O ALA I 153 " (cutoff:3.500A) Processing helix chain 'I' and resid 174 through 178 removed outlier: 3.542A pdb=" N ARG I 178 " --> pdb=" O VAL I 175 " (cutoff:3.500A) Processing helix chain 'J' and resid 336 through 345 removed outlier: 4.576A pdb=" N VAL J 341 " --> pdb=" O HIS J 338 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N THR J 345 " --> pdb=" O TYR J 342 " (cutoff:3.500A) Processing helix chain 'J' and resid 414 through 416 No H-bonds generated for 'chain 'J' and resid 414 through 416' Processing helix chain 'J' and resid 554 through 556 No H-bonds generated for 'chain 'J' and resid 554 through 556' Processing helix chain 'J' and resid 683 through 695 Processing helix chain 'J' and resid 695 through 730 Processing helix chain 'J' and resid 731 through 734 Processing helix chain 'J' and resid 741 through 748 Processing helix chain 'K' and resid 1053 through 1061 Processing helix chain 'K' and resid 1065 through 1069 Processing helix chain 'K' and resid 1219 through 1253 removed outlier: 3.541A pdb=" N ARG K1253 " --> pdb=" O ILE K1249 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 103 No H-bonds generated for 'chain 'H' and resid 101 through 103' Processing helix chain 'D' and resid 101 through 103 No H-bonds generated for 'chain 'D' and resid 101 through 103' Processing helix chain 'L' and resid 101 through 103 No H-bonds generated for 'chain 'L' and resid 101 through 103' Processing sheet with id=AA1, first strand: chain 'A' and resid 149 through 150 removed outlier: 3.908A pdb=" N GLY A 131 " --> pdb=" O VAL A 123 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N HIS A 125 " --> pdb=" O VAL A 129 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N VAL A 129 " --> pdb=" O HIS A 125 " (cutoff:3.500A) removed outlier: 7.698A pdb=" N TYR A 132 " --> pdb=" O PRO A 143 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 191 through 193 removed outlier: 3.574A pdb=" N GLN A 201 " --> pdb=" O THR A 208 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 207 through 210 current: chain 'A' and resid 230 through 240 removed outlier: 6.224A pdb=" N VAL A 234 " --> pdb=" O VAL A 249 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N VAL A 249 " --> pdb=" O VAL A 234 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 350 through 352 removed outlier: 3.560A pdb=" N CYS B 361 " --> pdb=" O CYS B 352 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 367 through 371 removed outlier: 8.968A pdb=" N ILE B 367 " --> pdb=" O SER B 384 " (cutoff:3.500A) removed outlier: 6.994A pdb=" N SER B 384 " --> pdb=" O ILE B 367 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ALA B 369 " --> pdb=" O GLN B 382 " (cutoff:3.500A) removed outlier: 27.501A pdb=" N LYS B 380 " --> pdb=" O ASP B 404 " (cutoff:3.500A) removed outlier: 22.587A pdb=" N ASP B 404 " --> pdb=" O LYS B 380 " (cutoff:3.500A) removed outlier: 16.933A pdb=" N GLN B 382 " --> pdb=" O TYR B 402 " (cutoff:3.500A) removed outlier: 14.008A pdb=" N TYR B 402 " --> pdb=" O GLN B 382 " (cutoff:3.500A) removed outlier: 11.559A pdb=" N SER B 384 " --> pdb=" O ILE B 400 " (cutoff:3.500A) removed outlier: 10.857A pdb=" N ILE B 400 " --> pdb=" O SER B 384 " (cutoff:3.500A) removed outlier: 12.040A pdb=" N GLN B 386 " --> pdb=" O THR B 398 " (cutoff:3.500A) removed outlier: 9.530A pdb=" N THR B 398 " --> pdb=" O GLN B 386 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N GLY B 388 " --> pdb=" O ASP B 396 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 417 through 419 removed outlier: 4.467A pdb=" N GLU B 442 " --> pdb=" O TYR B 462 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 482 through 489 Processing sheet with id=AA7, first strand: chain 'B' and resid 569 through 570 Processing sheet with id=AA8, first strand: chain 'B' and resid 514 through 517 Processing sheet with id=AA9, first strand: chain 'B' and resid 541 through 544 removed outlier: 3.518A pdb=" N GLY B 542 " --> pdb=" O TYR B 532 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 607 through 609 removed outlier: 3.516A pdb=" N VAL B 647 " --> pdb=" O LEU B 619 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 639 through 643 Processing sheet with id=AB3, first strand: chain 'C' and resid 817 through 823 removed outlier: 3.600A pdb=" N GLN C 975 " --> pdb=" O ASN C1096 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 830 through 834 removed outlier: 3.540A pdb=" N TYR C 830 " --> pdb=" O MET C 846 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N MET C 846 " --> pdb=" O MET C 951 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N MET C 951 " --> pdb=" O MET C 846 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N VAL C 848 " --> pdb=" O ARG C 949 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N ARG C 949 " --> pdb=" O VAL C 848 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU C 850 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N THR C 856 " --> pdb=" O THR C 941 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N THR C 941 " --> pdb=" O THR C 856 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N ASN C 858 " --> pdb=" O ALA C 939 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N ALA C 939 " --> pdb=" O ASN C 858 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N GLU C 860 " --> pdb=" O TYR C 937 " (cutoff:3.500A) removed outlier: 7.752A pdb=" N TYR C 937 " --> pdb=" O GLU C 860 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N ILE C 862 " --> pdb=" O SER C 935 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N SER C 935 " --> pdb=" O ILE C 862 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 955 through 962 current: chain 'C' and resid 998 through 1000 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 998 through 1000 current: chain 'C' and resid 1082 through 1084 Processing sheet with id=AB5, first strand: chain 'C' and resid 866 through 869 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 866 through 869 current: chain 'C' and resid 916 through 925 No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'C' and resid 1018 through 1019 Processing sheet with id=AB7, first strand: chain 'C' and resid 1035 through 1036 Processing sheet with id=AB8, first strand: chain 'C' and resid 1112 through 1121 removed outlier: 5.574A pdb=" N ASP C1113 " --> pdb=" O LYS C1136 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LYS C1136 " --> pdb=" O ASP C1113 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N VAL C1130 " --> pdb=" O ALA C1119 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 1158 through 1161 removed outlier: 3.534A pdb=" N GLY C1141 " --> pdb=" O VAL C1161 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 149 through 150 removed outlier: 3.646A pdb=" N GLY E 131 " --> pdb=" O VAL E 123 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N HIS E 125 " --> pdb=" O VAL E 129 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N VAL E 129 " --> pdb=" O HIS E 125 " (cutoff:3.500A) removed outlier: 7.412A pdb=" N TYR E 132 " --> pdb=" O PRO E 143 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL E 140 " --> pdb=" O ALA E 171 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ALA E 171 " --> pdb=" O VAL E 140 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU E 168 " --> pdb=" O SER E 163 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N SER E 163 " --> pdb=" O LEU E 168 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'E' and resid 191 through 195 removed outlier: 3.548A pdb=" N GLY E 191 " --> pdb=" O TYR E 202 " (cutoff:3.500A) removed outlier: 9.121A pdb=" N ALA E 199 " --> pdb=" O PRO E 210 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLN E 201 " --> pdb=" O THR E 208 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 206 through 210 current: chain 'E' and resid 230 through 240 removed outlier: 6.316A pdb=" N VAL E 234 " --> pdb=" O VAL E 249 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL E 249 " --> pdb=" O VAL E 234 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR E 257 " --> pdb=" O THR E 250 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 350 through 352 removed outlier: 4.016A pdb=" N CYS F 352 " --> pdb=" O CYS F 361 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N CYS F 361 " --> pdb=" O CYS F 352 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F' and resid 367 through 371 removed outlier: 7.195A pdb=" N GLN F 382 " --> pdb=" O GLU F 368 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N VAL F 370 " --> pdb=" O LYS F 380 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N LYS F 380 " --> pdb=" O VAL F 370 " (cutoff:3.500A) removed outlier: 9.864A pdb=" N SER F 384 " --> pdb=" O ALA F 403 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ALA F 403 " --> pdb=" O SER F 384 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N LYS F 399 " --> pdb=" O GLY F 388 " (cutoff:3.500A) removed outlier: 9.119A pdb=" N ASP F 390 " --> pdb=" O TYR F 397 " (cutoff:3.500A) removed outlier: 9.829A pdb=" N TYR F 397 " --> pdb=" O ASP F 390 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N TYR F 402 " --> pdb=" O GLU F 409 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'F' and resid 417 through 419 removed outlier: 4.277A pdb=" N GLU F 442 " --> pdb=" O TYR F 462 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'F' and resid 481 through 489 Processing sheet with id=AC7, first strand: chain 'F' and resid 569 through 570 removed outlier: 3.809A pdb=" N GLY F 585 " --> pdb=" O MET F 502 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'F' and resid 508 through 509 Processing sheet with id=AC9, first strand: chain 'F' and resid 514 through 517 Processing sheet with id=AD1, first strand: chain 'F' and resid 607 through 609 Processing sheet with id=AD2, first strand: chain 'F' and resid 639 through 643 Processing sheet with id=AD3, first strand: chain 'G' and resid 817 through 823 Processing sheet with id=AD4, first strand: chain 'G' and resid 830 through 834 removed outlier: 3.590A pdb=" N TYR G 830 " --> pdb=" O MET G 846 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 842 through 857 current: chain 'G' and resid 934 through 952 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 955 through 962 current: chain 'G' and resid 998 through 1000 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 998 through 1000 current: chain 'G' and resid 1082 through 1084 Processing sheet with id=AD5, first strand: chain 'G' and resid 866 through 869 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 866 through 869 current: chain 'G' and resid 916 through 925 No H-bonds generated for sheet with id=AD5 Processing sheet with id=AD6, first strand: chain 'G' and resid 1018 through 1019 Processing sheet with id=AD7, first strand: chain 'G' and resid 1035 through 1036 Processing sheet with id=AD8, first strand: chain 'G' and resid 1112 through 1121 removed outlier: 5.561A pdb=" N ASP G1113 " --> pdb=" O LYS G1136 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N LYS G1136 " --> pdb=" O ASP G1113 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N VAL G1130 " --> pdb=" O ALA G1119 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'G' and resid 1141 through 1144 removed outlier: 3.544A pdb=" N ALA G1159 " --> pdb=" O CYS G1143 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'G' and resid 1179 through 1184 Processing sheet with id=AE2, first strand: chain 'I' and resid 149 through 150 removed outlier: 3.745A pdb=" N VAL I 136 " --> pdb=" O LYS I 139 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N SER I 163 " --> pdb=" O LEU I 168 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'I' and resid 191 through 193 removed outlier: 4.115A pdb=" N GLY I 191 " --> pdb=" O TYR I 202 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN I 201 " --> pdb=" O THR I 208 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 206 through 210 current: chain 'I' and resid 230 through 240 removed outlier: 6.587A pdb=" N VAL I 234 " --> pdb=" O VAL I 249 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N VAL I 249 " --> pdb=" O VAL I 234 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY I 236 " --> pdb=" O SER I 247 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR I 257 " --> pdb=" O THR I 250 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'J' and resid 350 through 352 removed outlier: 4.131A pdb=" N CYS J 352 " --> pdb=" O CYS J 361 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N CYS J 361 " --> pdb=" O CYS J 352 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'J' and resid 367 through 371 removed outlier: 8.986A pdb=" N ILE J 367 " --> pdb=" O SER J 384 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N SER J 384 " --> pdb=" O ILE J 367 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ALA J 369 " --> pdb=" O GLN J 382 " (cutoff:3.500A) removed outlier: 27.629A pdb=" N LYS J 380 " --> pdb=" O ASP J 404 " (cutoff:3.500A) removed outlier: 22.750A pdb=" N ASP J 404 " --> pdb=" O LYS J 380 " (cutoff:3.500A) removed outlier: 16.974A pdb=" N GLN J 382 " --> pdb=" O TYR J 402 " (cutoff:3.500A) removed outlier: 13.954A pdb=" N TYR J 402 " --> pdb=" O GLN J 382 " (cutoff:3.500A) removed outlier: 11.606A pdb=" N SER J 384 " --> pdb=" O ILE J 400 " (cutoff:3.500A) removed outlier: 10.890A pdb=" N ILE J 400 " --> pdb=" O SER J 384 " (cutoff:3.500A) removed outlier: 11.909A pdb=" N GLN J 386 " --> pdb=" O THR J 398 " (cutoff:3.500A) removed outlier: 9.440A pdb=" N THR J 398 " --> pdb=" O GLN J 386 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLY J 388 " --> pdb=" O ASP J 396 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'J' and resid 417 through 419 removed outlier: 4.322A pdb=" N GLU J 442 " --> pdb=" O TYR J 462 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'J' and resid 482 through 489 Processing sheet with id=AE8, first strand: chain 'J' and resid 569 through 570 Processing sheet with id=AE9, first strand: chain 'J' and resid 508 through 509 removed outlier: 3.571A pdb=" N THR J 508 " --> pdb=" O VAL J 562 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N HIS J 559 " --> pdb=" O ASN J 533 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLY J 542 " --> pdb=" O TYR J 532 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'J' and resid 514 through 517 removed outlier: 3.583A pdb=" N MET J 548 " --> pdb=" O ILE J 523 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'J' and resid 607 through 610 removed outlier: 3.543A pdb=" N THR J 607 " --> pdb=" O HIS J 618 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'J' and resid 639 through 643 Processing sheet with id=AF4, first strand: chain 'K' and resid 817 through 823 removed outlier: 3.534A pdb=" N THR K 974 " --> pdb=" O ILE K 971 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'K' and resid 830 through 836 removed outlier: 5.569A pdb=" N ARG K 836 " --> pdb=" O SER K 840 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N SER K 840 " --> pdb=" O ARG K 836 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N LYS K 947 " --> pdb=" O VAL K 849 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N THR K 851 " --> pdb=" O LYS K 945 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N LYS K 945 " --> pdb=" O THR K 851 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N LEU K 853 " --> pdb=" O SER K 943 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N SER K 943 " --> pdb=" O LEU K 853 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N THR K 941 " --> pdb=" O PRO K 855 " (cutoff:3.500A) removed outlier: 7.220A pdb=" N LEU K 857 " --> pdb=" O ALA K 939 " (cutoff:3.500A) removed outlier: 7.502A pdb=" N ALA K 939 " --> pdb=" O LEU K 857 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N LEU K 859 " --> pdb=" O TYR K 937 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N TYR K 937 " --> pdb=" O LEU K 859 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N TYR K 861 " --> pdb=" O SER K 935 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N SER K 935 " --> pdb=" O TYR K 861 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 955 through 962 current: chain 'K' and resid 998 through 1000 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 998 through 1000 current: chain 'K' and resid 1082 through 1084 Processing sheet with id=AF6, first strand: chain 'K' and resid 866 through 869 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 866 through 869 current: chain 'K' and resid 915 through 925 No H-bonds generated for sheet with id=AF6 Processing sheet with id=AF7, first strand: chain 'K' and resid 1018 through 1019 Processing sheet with id=AF8, first strand: chain 'K' and resid 1035 through 1036 Processing sheet with id=AF9, first strand: chain 'K' and resid 1112 through 1121 removed outlier: 5.661A pdb=" N ASP K1113 " --> pdb=" O LYS K1136 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N LYS K1136 " --> pdb=" O ASP K1113 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N VAL K1130 " --> pdb=" O ALA K1119 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'K' and resid 1158 through 1161 Processing sheet with id=AG2, first strand: chain 'H' and resid 87 through 89 Processing sheet with id=AG3, first strand: chain 'D' and resid 87 through 89 Processing sheet with id=AG4, first strand: chain 'L' and resid 87 through 89 774 hydrogen bonds defined for protein. 1986 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 9.87 Time building geometry restraints manager: 6.97 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 8023 1.35 - 1.47: 6170 1.47 - 1.59: 10729 1.59 - 1.72: 2 1.72 - 1.84: 261 Bond restraints: 25185 Sorted by residual: bond pdb=" CB PRO A 216 " pdb=" CG PRO A 216 " ideal model delta sigma weight residual 1.492 1.649 -0.157 5.00e-02 4.00e+02 9.88e+00 bond pdb=" C1 NAG R 1 " pdb=" O5 NAG R 1 " ideal model delta sigma weight residual 1.406 1.458 -0.052 2.00e-02 2.50e+03 6.78e+00 bond pdb=" CB PRO I 143 " pdb=" CG PRO I 143 " ideal model delta sigma weight residual 1.492 1.615 -0.123 5.00e-02 4.00e+02 6.01e+00 bond pdb=" C1 NAG P 1 " pdb=" O5 NAG P 1 " ideal model delta sigma weight residual 1.406 1.445 -0.039 2.00e-02 2.50e+03 3.84e+00 bond pdb=" C1 NAG P 2 " pdb=" O5 NAG P 2 " ideal model delta sigma weight residual 1.406 1.443 -0.037 2.00e-02 2.50e+03 3.45e+00 ... (remaining 25180 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.10: 34019 3.10 - 6.20: 229 6.20 - 9.30: 24 9.30 - 12.41: 4 12.41 - 15.51: 2 Bond angle restraints: 34278 Sorted by residual: angle pdb=" CA PRO A 216 " pdb=" N PRO A 216 " pdb=" CD PRO A 216 " ideal model delta sigma weight residual 112.00 96.49 15.51 1.40e+00 5.10e-01 1.23e+02 angle pdb=" CA PRO I 143 " pdb=" N PRO I 143 " pdb=" CD PRO I 143 " ideal model delta sigma weight residual 112.00 101.00 11.00 1.40e+00 5.10e-01 6.17e+01 angle pdb=" C CYS C1185 " pdb=" CA CYS C1185 " pdb=" CB CYS C1185 " ideal model delta sigma weight residual 116.54 110.85 5.69 1.15e+00 7.56e-01 2.45e+01 angle pdb=" CB MET I 255 " pdb=" CG MET I 255 " pdb=" SD MET I 255 " ideal model delta sigma weight residual 112.70 125.39 -12.69 3.00e+00 1.11e-01 1.79e+01 angle pdb=" CA CYS J 598 " pdb=" CB CYS J 598 " pdb=" SG CYS J 598 " ideal model delta sigma weight residual 114.40 124.08 -9.68 2.30e+00 1.89e-01 1.77e+01 ... (remaining 34273 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.92: 13015 17.92 - 35.84: 1805 35.84 - 53.76: 446 53.76 - 71.69: 61 71.69 - 89.61: 18 Dihedral angle restraints: 15345 sinusoidal: 6204 harmonic: 9141 Sorted by residual: dihedral pdb=" CB CYS F 352 " pdb=" SG CYS F 352 " pdb=" SG CYS F 458 " pdb=" CB CYS F 458 " ideal model delta sinusoidal sigma weight residual 93.00 171.36 -78.36 1 1.00e+01 1.00e-02 7.66e+01 dihedral pdb=" CB CYS K 877 " pdb=" SG CYS K 877 " pdb=" SG CYS K 909 " pdb=" CB CYS K 909 " ideal model delta sinusoidal sigma weight residual -86.00 -25.15 -60.85 1 1.00e+01 1.00e-02 4.92e+01 dihedral pdb=" CB CYS H 104 " pdb=" SG CYS H 104 " pdb=" SG CYS H 119 " pdb=" CB CYS H 119 " ideal model delta sinusoidal sigma weight residual 93.00 152.50 -59.50 1 1.00e+01 1.00e-02 4.73e+01 ... (remaining 15342 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.127: 3814 0.127 - 0.255: 28 0.255 - 0.382: 0 0.382 - 0.509: 0 0.509 - 0.636: 1 Chirality restraints: 3843 Sorted by residual: chirality pdb=" C1 NAG N 1 " pdb=" ND2 ASN B 595 " pdb=" C2 NAG N 1 " pdb=" O5 NAG N 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.76 -0.64 2.00e-01 2.50e+01 1.01e+01 chirality pdb=" CA PRO A 216 " pdb=" N PRO A 216 " pdb=" C PRO A 216 " pdb=" CB PRO A 216 " both_signs ideal model delta sigma weight residual False 2.72 2.47 0.25 2.00e-01 2.50e+01 1.50e+00 chirality pdb=" C1 NAG R 1 " pdb=" ND2 ASN J 595 " pdb=" C2 NAG R 1 " pdb=" O5 NAG R 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.61 0.21 2.00e-01 2.50e+01 1.14e+00 ... (remaining 3840 not shown) Planarity restraints: 4425 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS A 215 " 0.099 5.00e-02 4.00e+02 1.36e-01 2.98e+01 pdb=" N PRO A 216 " -0.235 5.00e-02 4.00e+02 pdb=" CA PRO A 216 " 0.063 5.00e-02 4.00e+02 pdb=" CD PRO A 216 " 0.074 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS I 142 " -0.074 5.00e-02 4.00e+02 1.04e-01 1.74e+01 pdb=" N PRO I 143 " 0.180 5.00e-02 4.00e+02 pdb=" CA PRO I 143 " -0.050 5.00e-02 4.00e+02 pdb=" CD PRO I 143 " -0.057 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR C 900 " -0.067 5.00e-02 4.00e+02 9.90e-02 1.57e+01 pdb=" N PRO C 901 " 0.171 5.00e-02 4.00e+02 pdb=" CA PRO C 901 " -0.051 5.00e-02 4.00e+02 pdb=" CD PRO C 901 " -0.053 5.00e-02 4.00e+02 ... (remaining 4422 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.66: 413 2.66 - 3.22: 21589 3.22 - 3.78: 34793 3.78 - 4.34: 44791 4.34 - 4.90: 76951 Nonbonded interactions: 178537 Sorted by model distance: nonbonded pdb=" O ASN B 545 " pdb=" ND2 ASN B 545 " model vdw 2.094 3.120 nonbonded pdb=" OD1 ASP G 989 " pdb=" N ASN G 990 " model vdw 2.107 3.120 nonbonded pdb=" OE1 GLU J 373 " pdb=" OH TYR J 489 " model vdw 2.120 3.040 nonbonded pdb=" OE1 GLU B 373 " pdb=" OH TYR B 489 " model vdw 2.131 3.040 nonbonded pdb=" OG SER K1025 " pdb=" OD1 ASP K1027 " model vdw 2.139 3.040 ... (remaining 178532 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: 0.03 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'E' selection = chain 'I' } ncs_group { reference = chain 'B' selection = chain 'F' selection = chain 'J' } ncs_group { reference = chain 'C' selection = chain 'G' selection = chain 'K' } ncs_group { reference = chain 'D' selection = chain 'H' selection = chain 'L' } ncs_group { reference = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } 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: 0.010 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.120 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: 0.850 Check model and map are aligned: 0.160 Set scattering table: 0.220 Process input model: 55.760 Find NCS groups from input model: 1.010 Set up NCS constraints: 0.150 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: 0.010 Load rotamer database and sin/cos tables:3.130 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 64.450 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 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 : 0.004 0.157 25185 Z= 0.254 Angle : 0.711 15.508 34278 Z= 0.382 Chirality : 0.046 0.636 3843 Planarity : 0.006 0.136 4416 Dihedral : 16.756 89.607 9336 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 8.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 1.04 % Allowed : 33.22 % Favored : 65.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.60 (0.15), residues: 3141 helix: 2.52 (0.29), residues: 321 sheet: -0.23 (0.17), residues: 969 loop : -1.04 (0.14), residues: 1851 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 662 HIS 0.008 0.001 HIS F 559 PHE 0.034 0.001 PHE G 828 TYR 0.029 0.001 TYR B 629 ARG 0.013 0.001 ARG K1014 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 727 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 699 time to evaluate : 2.834 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: B 430 MET cc_start: 0.7461 (tmm) cc_final: 0.6920 (tmm) REVERT: B 743 THR cc_start: 0.8516 (m) cc_final: 0.8275 (p) REVERT: C 844 LEU cc_start: 0.7817 (tp) cc_final: 0.7604 (mt) REVERT: C 890 ASP cc_start: 0.8457 (t0) cc_final: 0.7790 (t0) REVERT: C 897 THR cc_start: 0.8694 (t) cc_final: 0.8386 (p) REVERT: C 1199 LYS cc_start: 0.7696 (mmtp) cc_final: 0.7489 (mmtp) REVERT: E 113 MET cc_start: 0.4227 (mmm) cc_final: 0.4004 (mmm) REVERT: F 355 CYS cc_start: 0.6071 (t) cc_final: 0.5821 (t) REVERT: F 376 ASP cc_start: 0.7080 (t0) cc_final: 0.6563 (t0) REVERT: F 571 ASN cc_start: 0.8044 (t0) cc_final: 0.7680 (t0) REVERT: F 591 PHE cc_start: 0.8259 (m-80) cc_final: 0.7841 (m-80) REVERT: F 622 ASP cc_start: 0.7661 (m-30) cc_final: 0.7445 (m-30) REVERT: F 704 VAL cc_start: 0.8315 (t) cc_final: 0.8102 (p) REVERT: G 903 MET cc_start: 0.7464 (ttt) cc_final: 0.7162 (mtp) REVERT: K 914 GLU cc_start: 0.7746 (mp0) cc_final: 0.7492 (mp0) REVERT: K 951 MET cc_start: 0.7553 (mtt) cc_final: 0.7293 (mtt) REVERT: K 1069 LYS cc_start: 0.8418 (ttpt) cc_final: 0.8155 (ttpp) REVERT: K 1136 LYS cc_start: 0.7553 (mttp) cc_final: 0.7181 (mtpp) outliers start: 28 outliers final: 19 residues processed: 706 average time/residue: 0.3941 time to fit residues: 438.2232 Evaluate side-chains 686 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 667 time to evaluate : 2.859 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 514 LEU Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 547 ASP Chi-restraints excluded: chain C residue 910 PHE Chi-restraints excluded: chain C residue 912 ASP Chi-restraints excluded: chain C residue 927 ASP Chi-restraints excluded: chain C residue 1024 GLU Chi-restraints excluded: chain C residue 1076 ILE Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain F residue 498 GLU Chi-restraints excluded: chain F residue 558 CYS Chi-restraints excluded: chain F residue 722 VAL Chi-restraints excluded: chain G residue 857 LEU Chi-restraints excluded: chain G residue 1181 VAL Chi-restraints excluded: chain G residue 1217 MET Chi-restraints excluded: chain I residue 183 LYS Chi-restraints excluded: chain J residue 378 MET Chi-restraints excluded: chain J residue 493 THR Chi-restraints excluded: chain K residue 1185 CYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 260 optimal weight: 5.9990 chunk 234 optimal weight: 7.9990 chunk 129 optimal weight: 5.9990 chunk 80 optimal weight: 0.6980 chunk 157 optimal weight: 5.9990 chunk 125 optimal weight: 8.9990 chunk 242 optimal weight: 2.9990 chunk 93 optimal weight: 4.9990 chunk 147 optimal weight: 0.7980 chunk 180 optimal weight: 2.9990 chunk 280 optimal weight: 1.9990 overall best weight: 1.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 386 GLN ** B 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1050 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 186 HIS F 337 GLN F 340 ASN F 686 GLN G 957 GLN J 337 GLN J 340 ASN J 406 HIS K1045 HIS K1050 GLN K1209 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3319 r_free = 0.3319 target = 0.108959 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3074 r_free = 0.3074 target = 0.093619 restraints weight = 40033.939| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3120 r_free = 0.3120 target = 0.096497 restraints weight = 18238.956| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.098373 restraints weight = 10255.475| |-----------------------------------------------------------------------------| r_work (final): 0.3088 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7604 moved from start: 0.1000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 25185 Z= 0.260 Angle : 0.634 15.534 34278 Z= 0.322 Chirality : 0.046 0.591 3843 Planarity : 0.005 0.066 4416 Dihedral : 5.570 56.656 3760 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 5.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.11 % Favored : 95.89 % Rotamer: Outliers : 4.47 % Allowed : 28.31 % Favored : 67.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.46 (0.15), residues: 3141 helix: 2.59 (0.28), residues: 324 sheet: -0.08 (0.16), residues: 1005 loop : -1.00 (0.14), residues: 1812 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP I 251 HIS 0.007 0.001 HIS E 186 PHE 0.035 0.002 PHE K1235 TYR 0.018 0.001 TYR F 690 ARG 0.005 0.001 ARG I 221 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 814 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 694 time to evaluate : 2.959 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: A 139 LYS cc_start: 0.7577 (mmmt) cc_final: 0.7187 (mmmt) REVERT: B 351 TYR cc_start: 0.8270 (t80) cc_final: 0.7676 (t80) REVERT: B 396 ASP cc_start: 0.8096 (t0) cc_final: 0.7894 (t0) REVERT: B 430 MET cc_start: 0.7544 (tmm) cc_final: 0.6761 (tmm) REVERT: B 502 MET cc_start: 0.7948 (mmt) cc_final: 0.7699 (mmt) REVERT: B 545 ASN cc_start: 0.8550 (t0) cc_final: 0.8270 (t0) REVERT: B 586 LYS cc_start: 0.8396 (mmmm) cc_final: 0.8128 (mtmm) REVERT: C 834 ILE cc_start: 0.8233 (OUTLIER) cc_final: 0.8020 (mt) REVERT: C 890 ASP cc_start: 0.8439 (t0) cc_final: 0.7926 (t70) REVERT: C 910 PHE cc_start: 0.7878 (OUTLIER) cc_final: 0.7618 (t80) REVERT: C 913 SER cc_start: 0.8144 (p) cc_final: 0.7725 (p) REVERT: C 949 ARG cc_start: 0.8117 (OUTLIER) cc_final: 0.7649 (ttm-80) REVERT: C 951 MET cc_start: 0.7603 (mtp) cc_final: 0.7401 (mtm) REVERT: C 964 ASN cc_start: 0.7947 (m-40) cc_final: 0.7489 (t0) REVERT: C 1185 CYS cc_start: 0.6780 (OUTLIER) cc_final: 0.6527 (m) REVERT: C 1186 SER cc_start: 0.8565 (t) cc_final: 0.8347 (t) REVERT: C 1203 VAL cc_start: 0.8374 (m) cc_final: 0.8153 (m) REVERT: C 1216 ASP cc_start: 0.7978 (t0) cc_final: 0.7685 (t0) REVERT: C 1218 SER cc_start: 0.8408 (t) cc_final: 0.7793 (p) REVERT: C 1227 LYS cc_start: 0.7629 (ptpp) cc_final: 0.7283 (mtmm) REVERT: E 113 MET cc_start: 0.4283 (mmm) cc_final: 0.3853 (mmm) REVERT: F 355 CYS cc_start: 0.6052 (t) cc_final: 0.5799 (t) REVERT: F 376 ASP cc_start: 0.7048 (t0) cc_final: 0.6686 (t0) REVERT: F 396 ASP cc_start: 0.7893 (t0) cc_final: 0.7550 (t0) REVERT: F 409 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.6960 (mp0) REVERT: F 586 LYS cc_start: 0.8208 (mtpp) cc_final: 0.7973 (mtpt) REVERT: F 704 VAL cc_start: 0.8345 (t) cc_final: 0.8133 (p) REVERT: G 903 MET cc_start: 0.7611 (ttt) cc_final: 0.7249 (mtp) REVERT: G 948 VAL cc_start: 0.8642 (p) cc_final: 0.8299 (t) REVERT: G 986 THR cc_start: 0.8279 (OUTLIER) cc_final: 0.8049 (p) REVERT: G 1192 SER cc_start: 0.8533 (p) cc_final: 0.8283 (m) REVERT: I 266 GLU cc_start: 0.8050 (tt0) cc_final: 0.7774 (tt0) REVERT: J 341 VAL cc_start: 0.8833 (t) cc_final: 0.8619 (p) REVERT: J 483 GLU cc_start: 0.7602 (mm-30) cc_final: 0.7387 (mm-30) REVERT: J 490 GLN cc_start: 0.7874 (mm-40) cc_final: 0.7616 (mm-40) REVERT: J 501 ASP cc_start: 0.7740 (p0) cc_final: 0.7513 (p0) REVERT: J 547 ASP cc_start: 0.7914 (m-30) cc_final: 0.7634 (m-30) REVERT: J 556 GLU cc_start: 0.7844 (pp20) cc_final: 0.7220 (pp20) REVERT: J 717 SER cc_start: 0.8187 (OUTLIER) cc_final: 0.7793 (t) REVERT: K 890 ASP cc_start: 0.8188 (t0) cc_final: 0.7911 (t70) REVERT: K 951 MET cc_start: 0.7684 (mtt) cc_final: 0.7312 (mtt) REVERT: K 1069 LYS cc_start: 0.8262 (ttpt) cc_final: 0.7977 (ttpp) REVERT: K 1216 ASP cc_start: 0.7810 (t0) cc_final: 0.7464 (t70) outliers start: 120 outliers final: 68 residues processed: 770 average time/residue: 0.3851 time to fit residues: 475.5137 Evaluate side-chains 748 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 673 time to evaluate : 2.925 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LYS Chi-restraints excluded: chain A residue 180 ASP Chi-restraints excluded: chain A residue 211 THR Chi-restraints excluded: chain A residue 243 ARG Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain B residue 373 GLU Chi-restraints excluded: chain B residue 386 GLN Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 498 GLU Chi-restraints excluded: chain B residue 499 GLU Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 543 THR Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 625 THR Chi-restraints excluded: chain B residue 659 GLU Chi-restraints excluded: chain B residue 708 LEU Chi-restraints excluded: chain B residue 718 CYS Chi-restraints excluded: chain B residue 722 VAL Chi-restraints excluded: chain B residue 727 LYS Chi-restraints excluded: chain C residue 834 ILE Chi-restraints excluded: chain C residue 870 VAL Chi-restraints excluded: chain C residue 910 PHE Chi-restraints excluded: chain C residue 916 THR Chi-restraints excluded: chain C residue 949 ARG Chi-restraints excluded: chain C residue 975 GLN Chi-restraints excluded: chain C residue 1046 VAL Chi-restraints excluded: chain C residue 1095 MET Chi-restraints excluded: chain C residue 1105 ILE Chi-restraints excluded: chain C residue 1115 THR Chi-restraints excluded: chain C residue 1117 THR Chi-restraints excluded: chain C residue 1185 CYS Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain E residue 186 HIS Chi-restraints excluded: chain F residue 409 GLU Chi-restraints excluded: chain F residue 498 GLU Chi-restraints excluded: chain F residue 551 ASN Chi-restraints excluded: chain F residue 558 CYS Chi-restraints excluded: chain F residue 589 ILE Chi-restraints excluded: chain F residue 623 HIS Chi-restraints excluded: chain F residue 718 CYS Chi-restraints excluded: chain G residue 817 GLU Chi-restraints excluded: chain G residue 910 PHE Chi-restraints excluded: chain G residue 947 LYS Chi-restraints excluded: chain G residue 975 GLN Chi-restraints excluded: chain G residue 986 THR Chi-restraints excluded: chain G residue 1163 THR Chi-restraints excluded: chain G residue 1181 VAL Chi-restraints excluded: chain G residue 1194 SER Chi-restraints excluded: chain G residue 1244 VAL Chi-restraints excluded: chain I residue 252 ASN Chi-restraints excluded: chain J residue 384 SER Chi-restraints excluded: chain J residue 449 GLN Chi-restraints excluded: chain J residue 493 THR Chi-restraints excluded: chain J residue 507 ASP Chi-restraints excluded: chain J residue 524 THR Chi-restraints excluded: chain J residue 525 VAL Chi-restraints excluded: chain J residue 607 THR Chi-restraints excluded: chain J residue 616 THR Chi-restraints excluded: chain J residue 644 THR Chi-restraints excluded: chain J residue 647 VAL Chi-restraints excluded: chain J residue 694 LEU Chi-restraints excluded: chain J residue 717 SER Chi-restraints excluded: chain J residue 720 MET Chi-restraints excluded: chain J residue 722 VAL Chi-restraints excluded: chain J residue 730 THR Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 857 LEU Chi-restraints excluded: chain K residue 882 GLU Chi-restraints excluded: chain K residue 910 PHE Chi-restraints excluded: chain K residue 958 THR Chi-restraints excluded: chain K residue 986 THR Chi-restraints excluded: chain K residue 1163 THR Chi-restraints excluded: chain K residue 1181 VAL Chi-restraints excluded: chain K residue 1185 CYS Chi-restraints excluded: chain K residue 1210 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 175 optimal weight: 2.9990 chunk 289 optimal weight: 3.9990 chunk 77 optimal weight: 6.9990 chunk 1 optimal weight: 2.9990 chunk 308 optimal weight: 8.9990 chunk 81 optimal weight: 4.9990 chunk 80 optimal weight: 3.9990 chunk 287 optimal weight: 7.9990 chunk 219 optimal weight: 6.9990 chunk 196 optimal weight: 8.9990 chunk 0 optimal weight: 50.0000 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 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1050 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 172 GLN F 490 GLN F 686 GLN J 406 HIS J 517 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3260 r_free = 0.3260 target = 0.105322 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3017 r_free = 0.3017 target = 0.090292 restraints weight = 39970.068| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3063 r_free = 0.3063 target = 0.093081 restraints weight = 18599.389| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3092 r_free = 0.3092 target = 0.094889 restraints weight = 10601.867| |-----------------------------------------------------------------------------| r_work (final): 0.3042 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7634 moved from start: 0.1590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.071 25185 Z= 0.450 Angle : 0.682 15.522 34278 Z= 0.347 Chirality : 0.049 0.626 3843 Planarity : 0.005 0.061 4416 Dihedral : 5.344 53.440 3733 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 6.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.74 % Favored : 95.26 % Rotamer: Outliers : 6.48 % Allowed : 26.85 % Favored : 66.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.15), residues: 3141 helix: 2.51 (0.28), residues: 324 sheet: -0.09 (0.17), residues: 951 loop : -1.17 (0.14), residues: 1866 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 251 HIS 0.015 0.001 HIS E 186 PHE 0.028 0.002 PHE K1235 TYR 0.023 0.002 TYR F 532 ARG 0.007 0.001 ARG I 221 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 872 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 174 poor density : 698 time to evaluate : 2.809 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: A 128 LYS cc_start: 0.8158 (mppt) cc_final: 0.7882 (mppt) REVERT: A 139 LYS cc_start: 0.7732 (mmmt) cc_final: 0.7291 (mmmt) REVERT: B 345 THR cc_start: 0.8451 (m) cc_final: 0.8002 (p) REVERT: B 396 ASP cc_start: 0.8166 (t0) cc_final: 0.7928 (t0) REVERT: B 430 MET cc_start: 0.7609 (tmm) cc_final: 0.6720 (tmm) REVERT: B 492 THR cc_start: 0.8221 (m) cc_final: 0.7804 (p) REVERT: B 545 ASN cc_start: 0.8604 (t0) cc_final: 0.8349 (t0) REVERT: B 586 LYS cc_start: 0.8399 (mmmm) cc_final: 0.8085 (mtpt) REVERT: C 854 GLU cc_start: 0.7413 (mt-10) cc_final: 0.7181 (mt-10) REVERT: C 890 ASP cc_start: 0.8416 (t0) cc_final: 0.7805 (t70) REVERT: C 910 PHE cc_start: 0.8028 (OUTLIER) cc_final: 0.7746 (t80) REVERT: C 913 SER cc_start: 0.8398 (p) cc_final: 0.7988 (p) REVERT: C 949 ARG cc_start: 0.8199 (OUTLIER) cc_final: 0.7785 (ttm-80) REVERT: C 964 ASN cc_start: 0.8069 (t0) cc_final: 0.7547 (t0) REVERT: C 1117 THR cc_start: 0.8223 (OUTLIER) cc_final: 0.7799 (p) REVERT: C 1138 ASP cc_start: 0.7981 (p0) cc_final: 0.7773 (p0) REVERT: C 1185 CYS cc_start: 0.6870 (OUTLIER) cc_final: 0.6630 (m) REVERT: C 1216 ASP cc_start: 0.7937 (t0) cc_final: 0.7718 (t0) REVERT: C 1218 SER cc_start: 0.8564 (t) cc_final: 0.8010 (p) REVERT: C 1227 LYS cc_start: 0.7751 (ptpp) cc_final: 0.7406 (mtmm) REVERT: E 152 ASN cc_start: 0.8155 (t0) cc_final: 0.7950 (t0) REVERT: F 384 SER cc_start: 0.8298 (m) cc_final: 0.7868 (p) REVERT: F 396 ASP cc_start: 0.8112 (t0) cc_final: 0.7592 (t0) REVERT: F 409 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7103 (mp0) REVERT: F 491 GLN cc_start: 0.8162 (mt0) cc_final: 0.7923 (mt0) REVERT: F 586 LYS cc_start: 0.8210 (mtpp) cc_final: 0.7984 (mtpt) REVERT: F 591 PHE cc_start: 0.8386 (m-80) cc_final: 0.7722 (m-80) REVERT: G 903 MET cc_start: 0.7847 (ttt) cc_final: 0.7434 (mtp) REVERT: G 948 VAL cc_start: 0.8598 (p) cc_final: 0.8298 (t) REVERT: G 986 THR cc_start: 0.8390 (OUTLIER) cc_final: 0.8111 (p) REVERT: I 128 LYS cc_start: 0.7925 (ttpt) cc_final: 0.7701 (ttpt) REVERT: I 152 ASN cc_start: 0.8431 (m-40) cc_final: 0.8123 (m-40) REVERT: I 164 SER cc_start: 0.8506 (t) cc_final: 0.8042 (p) REVERT: I 208 THR cc_start: 0.7951 (OUTLIER) cc_final: 0.7563 (p) REVERT: I 266 GLU cc_start: 0.8241 (tt0) cc_final: 0.7966 (tt0) REVERT: J 395 HIS cc_start: 0.7362 (t70) cc_final: 0.6847 (t70) REVERT: J 396 ASP cc_start: 0.8199 (t0) cc_final: 0.7849 (t0) REVERT: J 483 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7406 (mm-30) REVERT: J 498 GLU cc_start: 0.7464 (OUTLIER) cc_final: 0.7208 (pm20) REVERT: J 522 LYS cc_start: 0.8193 (tttp) cc_final: 0.7925 (tttp) REVERT: J 556 GLU cc_start: 0.7903 (pp20) cc_final: 0.7367 (pp20) REVERT: J 641 GLU cc_start: 0.7687 (pt0) cc_final: 0.7380 (pt0) REVERT: J 658 MET cc_start: 0.8061 (tmm) cc_final: 0.7328 (ttp) REVERT: J 707 SER cc_start: 0.7911 (t) cc_final: 0.7615 (p) REVERT: K 890 ASP cc_start: 0.8256 (t0) cc_final: 0.7945 (t70) REVERT: K 1056 LYS cc_start: 0.8007 (mmtp) cc_final: 0.7448 (mttp) REVERT: K 1136 LYS cc_start: 0.7845 (mttp) cc_final: 0.7288 (mtpp) REVERT: K 1196 GLU cc_start: 0.7360 (mp0) cc_final: 0.7022 (mp0) outliers start: 174 outliers final: 117 residues processed: 803 average time/residue: 0.3588 time to fit residues: 452.7602 Evaluate side-chains 798 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 125 poor density : 673 time to evaluate : 2.758 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LYS Chi-restraints excluded: chain A residue 180 ASP Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 243 ARG Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain B residue 373 GLU Chi-restraints excluded: chain B residue 383 PHE Chi-restraints excluded: chain B residue 387 ILE Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 496 THR Chi-restraints excluded: chain B residue 498 GLU Chi-restraints excluded: chain B residue 499 GLU Chi-restraints excluded: chain B residue 500 ILE Chi-restraints excluded: chain B residue 514 LEU Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 543 THR Chi-restraints excluded: chain B residue 556 GLU Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 623 HIS Chi-restraints excluded: chain B residue 625 THR Chi-restraints excluded: chain B residue 637 GLN Chi-restraints excluded: chain B residue 653 VAL Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain B residue 718 CYS Chi-restraints excluded: chain B residue 722 VAL Chi-restraints excluded: chain B residue 727 LYS Chi-restraints excluded: chain C residue 848 VAL Chi-restraints excluded: chain C residue 870 VAL Chi-restraints excluded: chain C residue 882 GLU Chi-restraints excluded: chain C residue 910 PHE Chi-restraints excluded: chain C residue 916 THR Chi-restraints excluded: chain C residue 949 ARG Chi-restraints excluded: chain C residue 975 GLN Chi-restraints excluded: chain C residue 986 THR Chi-restraints excluded: chain C residue 1024 GLU Chi-restraints excluded: chain C residue 1046 VAL Chi-restraints excluded: chain C residue 1049 THR Chi-restraints excluded: chain C residue 1076 ILE Chi-restraints excluded: chain C residue 1105 ILE Chi-restraints excluded: chain C residue 1106 VAL Chi-restraints excluded: chain C residue 1115 THR Chi-restraints excluded: chain C residue 1116 CYS Chi-restraints excluded: chain C residue 1117 THR Chi-restraints excluded: chain C residue 1145 VAL Chi-restraints excluded: chain C residue 1163 THR Chi-restraints excluded: chain C residue 1168 THR Chi-restraints excluded: chain C residue 1185 CYS Chi-restraints excluded: chain C residue 1212 VAL Chi-restraints excluded: chain C residue 1217 MET Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain E residue 129 VAL Chi-restraints excluded: chain E residue 249 VAL Chi-restraints excluded: chain F residue 363 SER Chi-restraints excluded: chain F residue 409 GLU Chi-restraints excluded: chain F residue 486 CYS Chi-restraints excluded: chain F residue 498 GLU Chi-restraints excluded: chain F residue 499 GLU Chi-restraints excluded: chain F residue 532 TYR Chi-restraints excluded: chain F residue 558 CYS Chi-restraints excluded: chain F residue 560 VAL Chi-restraints excluded: chain F residue 589 ILE Chi-restraints excluded: chain F residue 623 HIS Chi-restraints excluded: chain F residue 708 LEU Chi-restraints excluded: chain F residue 718 CYS Chi-restraints excluded: chain F residue 722 VAL Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain G residue 817 GLU Chi-restraints excluded: chain G residue 852 SER Chi-restraints excluded: chain G residue 875 VAL Chi-restraints excluded: chain G residue 910 PHE Chi-restraints excluded: chain G residue 916 THR Chi-restraints excluded: chain G residue 923 VAL Chi-restraints excluded: chain G residue 928 VAL Chi-restraints excluded: chain G residue 947 LYS Chi-restraints excluded: chain G residue 975 GLN Chi-restraints excluded: chain G residue 986 THR Chi-restraints excluded: chain G residue 1024 GLU Chi-restraints excluded: chain G residue 1040 SER Chi-restraints excluded: chain G residue 1044 VAL Chi-restraints excluded: chain G residue 1156 GLU Chi-restraints excluded: chain G residue 1163 THR Chi-restraints excluded: chain G residue 1175 SER Chi-restraints excluded: chain G residue 1181 VAL Chi-restraints excluded: chain G residue 1186 SER Chi-restraints excluded: chain G residue 1194 SER Chi-restraints excluded: chain G residue 1200 ASP Chi-restraints excluded: chain G residue 1244 VAL Chi-restraints excluded: chain G residue 1245 VAL Chi-restraints excluded: chain G residue 1248 CYS Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 249 VAL Chi-restraints excluded: chain I residue 252 ASN Chi-restraints excluded: chain J residue 345 THR Chi-restraints excluded: chain J residue 384 SER Chi-restraints excluded: chain J residue 444 LEU Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 498 GLU Chi-restraints excluded: chain J residue 507 ASP Chi-restraints excluded: chain J residue 524 THR Chi-restraints excluded: chain J residue 525 VAL Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 616 THR Chi-restraints excluded: chain J residue 623 HIS Chi-restraints excluded: chain J residue 640 GLU Chi-restraints excluded: chain J residue 644 THR Chi-restraints excluded: chain J residue 647 VAL Chi-restraints excluded: chain J residue 720 MET Chi-restraints excluded: chain J residue 722 VAL Chi-restraints excluded: chain J residue 730 THR Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 850 GLU Chi-restraints excluded: chain K residue 857 LEU Chi-restraints excluded: chain K residue 870 VAL Chi-restraints excluded: chain K residue 882 GLU Chi-restraints excluded: chain K residue 910 PHE Chi-restraints excluded: chain K residue 958 THR Chi-restraints excluded: chain K residue 986 THR Chi-restraints excluded: chain K residue 1024 GLU Chi-restraints excluded: chain K residue 1107 GLU Chi-restraints excluded: chain K residue 1122 THR Chi-restraints excluded: chain K residue 1153 THR Chi-restraints excluded: chain K residue 1163 THR Chi-restraints excluded: chain K residue 1181 VAL Chi-restraints excluded: chain K residue 1185 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 212 optimal weight: 1.9990 chunk 170 optimal weight: 5.9990 chunk 146 optimal weight: 4.9990 chunk 59 optimal weight: 3.9990 chunk 128 optimal weight: 1.9990 chunk 71 optimal weight: 2.9990 chunk 2 optimal weight: 9.9990 chunk 1 optimal weight: 3.9990 chunk 251 optimal weight: 3.9990 chunk 294 optimal weight: 2.9990 chunk 159 optimal weight: 0.0060 overall best weight: 2.0004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 386 GLN ** B 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1050 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 382 GLN ** F 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 686 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3235 r_free = 0.3235 target = 0.103815 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2988 r_free = 0.2988 target = 0.088727 restraints weight = 40882.608| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3035 r_free = 0.3035 target = 0.091544 restraints weight = 18624.088| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3065 r_free = 0.3065 target = 0.093372 restraints weight = 10512.481| |-----------------------------------------------------------------------------| r_work (final): 0.3123 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7608 moved from start: 0.1804 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 25185 Z= 0.259 Angle : 0.628 15.062 34278 Z= 0.314 Chirality : 0.046 0.592 3843 Planarity : 0.005 0.053 4416 Dihedral : 5.028 49.420 3732 Min Nonbonded Distance : 2.219 Molprobity Statistics. All-atom Clashscore : 5.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.79 % Favored : 96.21 % Rotamer: Outliers : 5.44 % Allowed : 27.82 % Favored : 66.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.15), residues: 3141 helix: 2.63 (0.28), residues: 324 sheet: -0.07 (0.17), residues: 936 loop : -1.12 (0.14), residues: 1881 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP I 251 HIS 0.005 0.001 HIS C 931 PHE 0.031 0.002 PHE K1235 TYR 0.022 0.001 TYR F 532 ARG 0.005 0.000 ARG I 221 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 838 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 146 poor density : 692 time to evaluate : 2.630 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: A 128 LYS cc_start: 0.8190 (mppt) cc_final: 0.7941 (mppt) REVERT: A 139 LYS cc_start: 0.7764 (mmmt) cc_final: 0.7316 (mmmt) REVERT: B 343 LYS cc_start: 0.8279 (mptt) cc_final: 0.7679 (ttpt) REVERT: B 345 THR cc_start: 0.8515 (m) cc_final: 0.8024 (p) REVERT: B 378 MET cc_start: 0.7697 (OUTLIER) cc_final: 0.7365 (tpp) REVERT: B 396 ASP cc_start: 0.8139 (t0) cc_final: 0.7851 (t0) REVERT: B 430 MET cc_start: 0.7591 (tmm) cc_final: 0.6844 (tmm) REVERT: B 492 THR cc_start: 0.8244 (m) cc_final: 0.7804 (p) REVERT: B 545 ASN cc_start: 0.8489 (t0) cc_final: 0.8247 (t0) REVERT: B 586 LYS cc_start: 0.8476 (mmmm) cc_final: 0.8167 (mtpt) REVERT: C 854 GLU cc_start: 0.7397 (mt-10) cc_final: 0.7178 (mt-10) REVERT: C 890 ASP cc_start: 0.8383 (t0) cc_final: 0.7762 (t70) REVERT: C 910 PHE cc_start: 0.8040 (OUTLIER) cc_final: 0.7646 (t80) REVERT: C 949 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7930 (ttm-80) REVERT: C 964 ASN cc_start: 0.8022 (t0) cc_final: 0.7721 (t0) REVERT: C 1117 THR cc_start: 0.8147 (OUTLIER) cc_final: 0.7768 (p) REVERT: C 1138 ASP cc_start: 0.7902 (p0) cc_final: 0.7686 (p0) REVERT: C 1185 CYS cc_start: 0.6843 (OUTLIER) cc_final: 0.6604 (m) REVERT: C 1216 ASP cc_start: 0.7851 (t0) cc_final: 0.7618 (t0) REVERT: C 1218 SER cc_start: 0.8568 (t) cc_final: 0.7984 (p) REVERT: C 1227 LYS cc_start: 0.7696 (ptpp) cc_final: 0.7371 (mtmm) REVERT: F 361 CYS cc_start: 0.5589 (p) cc_final: 0.5384 (p) REVERT: F 396 ASP cc_start: 0.8051 (t0) cc_final: 0.7451 (t0) REVERT: F 408 ILE cc_start: 0.8257 (mt) cc_final: 0.7707 (mt) REVERT: F 409 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.6903 (mp0) REVERT: F 459 ARG cc_start: 0.8576 (OUTLIER) cc_final: 0.8259 (ptp-170) REVERT: F 491 GLN cc_start: 0.8107 (mt0) cc_final: 0.7902 (mt0) REVERT: F 545 ASN cc_start: 0.8568 (t0) cc_final: 0.8367 (t0) REVERT: G 888 LYS cc_start: 0.8159 (OUTLIER) cc_final: 0.7926 (mttm) REVERT: G 903 MET cc_start: 0.7794 (ttt) cc_final: 0.7387 (mtp) REVERT: G 948 VAL cc_start: 0.8542 (p) cc_final: 0.8267 (t) REVERT: G 970 THR cc_start: 0.8823 (t) cc_final: 0.8481 (p) REVERT: G 986 THR cc_start: 0.8425 (OUTLIER) cc_final: 0.8126 (p) REVERT: G 1243 LEU cc_start: 0.8575 (tp) cc_final: 0.8350 (tt) REVERT: I 128 LYS cc_start: 0.7827 (ttpt) cc_final: 0.7598 (ttpt) REVERT: I 139 LYS cc_start: 0.8176 (mttm) cc_final: 0.7807 (mttm) REVERT: I 152 ASN cc_start: 0.8445 (m-40) cc_final: 0.8134 (m-40) REVERT: I 208 THR cc_start: 0.7978 (OUTLIER) cc_final: 0.7610 (p) REVERT: I 240 GLU cc_start: 0.2193 (OUTLIER) cc_final: 0.1174 (tp30) REVERT: J 498 GLU cc_start: 0.7468 (OUTLIER) cc_final: 0.7217 (pm20) REVERT: J 522 LYS cc_start: 0.8154 (tttp) cc_final: 0.7872 (tttp) REVERT: J 547 ASP cc_start: 0.7953 (m-30) cc_final: 0.7728 (m-30) REVERT: J 556 GLU cc_start: 0.7884 (pp20) cc_final: 0.7318 (pp20) REVERT: J 658 MET cc_start: 0.8062 (tmm) cc_final: 0.7489 (ttp) REVERT: J 707 SER cc_start: 0.7907 (t) cc_final: 0.7605 (p) REVERT: K 890 ASP cc_start: 0.8231 (t0) cc_final: 0.7938 (t0) REVERT: K 910 PHE cc_start: 0.8155 (OUTLIER) cc_final: 0.7899 (m-80) REVERT: K 914 GLU cc_start: 0.7859 (mp0) cc_final: 0.7323 (mp0) REVERT: K 1056 LYS cc_start: 0.7901 (mmtp) cc_final: 0.7417 (mttp) REVERT: K 1069 LYS cc_start: 0.8275 (ttpt) cc_final: 0.7994 (mtpp) REVERT: K 1136 LYS cc_start: 0.7806 (mttp) cc_final: 0.7284 (mtpp) REVERT: K 1196 GLU cc_start: 0.7354 (mp0) cc_final: 0.6979 (mp0) outliers start: 146 outliers final: 103 residues processed: 778 average time/residue: 0.3571 time to fit residues: 435.4026 Evaluate side-chains 796 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 116 poor density : 680 time to evaluate : 2.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LYS Chi-restraints excluded: chain A residue 180 ASP Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain B residue 373 GLU Chi-restraints excluded: chain B residue 378 MET Chi-restraints excluded: chain B residue 386 GLN Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 498 GLU Chi-restraints excluded: chain B residue 499 GLU Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 556 GLU Chi-restraints excluded: chain B residue 572 SER Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 623 HIS Chi-restraints excluded: chain B residue 625 THR Chi-restraints excluded: chain B residue 653 VAL Chi-restraints excluded: chain B residue 708 LEU Chi-restraints excluded: chain B residue 718 CYS Chi-restraints excluded: chain B residue 722 VAL Chi-restraints excluded: chain B residue 727 LYS Chi-restraints excluded: chain C residue 848 VAL Chi-restraints excluded: chain C residue 870 VAL Chi-restraints excluded: chain C residue 910 PHE Chi-restraints excluded: chain C residue 916 THR Chi-restraints excluded: chain C residue 949 ARG Chi-restraints excluded: chain C residue 975 GLN Chi-restraints excluded: chain C residue 986 THR Chi-restraints excluded: chain C residue 1024 GLU Chi-restraints excluded: chain C residue 1046 VAL Chi-restraints excluded: chain C residue 1105 ILE Chi-restraints excluded: chain C residue 1115 THR Chi-restraints excluded: chain C residue 1117 THR Chi-restraints excluded: chain C residue 1163 THR Chi-restraints excluded: chain C residue 1168 THR Chi-restraints excluded: chain C residue 1185 CYS Chi-restraints excluded: chain C residue 1212 VAL Chi-restraints excluded: chain C residue 1232 LEU Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain F residue 363 SER Chi-restraints excluded: chain F residue 409 GLU Chi-restraints excluded: chain F residue 459 ARG Chi-restraints excluded: chain F residue 498 GLU Chi-restraints excluded: chain F residue 499 GLU Chi-restraints excluded: chain F residue 532 TYR Chi-restraints excluded: chain F residue 551 ASN Chi-restraints excluded: chain F residue 558 CYS Chi-restraints excluded: chain F residue 589 ILE Chi-restraints excluded: chain F residue 598 CYS Chi-restraints excluded: chain F residue 623 HIS Chi-restraints excluded: chain F residue 708 LEU Chi-restraints excluded: chain F residue 722 VAL Chi-restraints excluded: chain G residue 817 GLU Chi-restraints excluded: chain G residue 852 SER Chi-restraints excluded: chain G residue 857 LEU Chi-restraints excluded: chain G residue 875 VAL Chi-restraints excluded: chain G residue 877 CYS Chi-restraints excluded: chain G residue 888 LYS Chi-restraints excluded: chain G residue 910 PHE Chi-restraints excluded: chain G residue 916 THR Chi-restraints excluded: chain G residue 923 VAL Chi-restraints excluded: chain G residue 947 LYS Chi-restraints excluded: chain G residue 975 GLN Chi-restraints excluded: chain G residue 986 THR Chi-restraints excluded: chain G residue 1040 SER Chi-restraints excluded: chain G residue 1044 VAL Chi-restraints excluded: chain G residue 1163 THR Chi-restraints excluded: chain G residue 1175 SER Chi-restraints excluded: chain G residue 1181 VAL Chi-restraints excluded: chain G residue 1185 CYS Chi-restraints excluded: chain G residue 1194 SER Chi-restraints excluded: chain G residue 1244 VAL Chi-restraints excluded: chain I residue 147 LYS Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 221 ARG Chi-restraints excluded: chain I residue 240 GLU Chi-restraints excluded: chain I residue 252 ASN Chi-restraints excluded: chain J residue 341 VAL Chi-restraints excluded: chain J residue 345 THR Chi-restraints excluded: chain J residue 384 SER Chi-restraints excluded: chain J residue 450 ASP Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 498 GLU Chi-restraints excluded: chain J residue 507 ASP Chi-restraints excluded: chain J residue 524 THR Chi-restraints excluded: chain J residue 525 VAL Chi-restraints excluded: chain J residue 597 THR Chi-restraints excluded: chain J residue 616 THR Chi-restraints excluded: chain J residue 623 HIS Chi-restraints excluded: chain J residue 640 GLU Chi-restraints excluded: chain J residue 644 THR Chi-restraints excluded: chain J residue 647 VAL Chi-restraints excluded: chain J residue 709 LEU Chi-restraints excluded: chain J residue 720 MET Chi-restraints excluded: chain J residue 722 VAL Chi-restraints excluded: chain J residue 730 THR Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 850 GLU Chi-restraints excluded: chain K residue 857 LEU Chi-restraints excluded: chain K residue 868 THR Chi-restraints excluded: chain K residue 870 VAL Chi-restraints excluded: chain K residue 882 GLU Chi-restraints excluded: chain K residue 910 PHE Chi-restraints excluded: chain K residue 923 VAL Chi-restraints excluded: chain K residue 986 THR Chi-restraints excluded: chain K residue 1024 GLU Chi-restraints excluded: chain K residue 1043 MET Chi-restraints excluded: chain K residue 1107 GLU Chi-restraints excluded: chain K residue 1122 THR Chi-restraints excluded: chain K residue 1163 THR Chi-restraints excluded: chain K residue 1181 VAL Chi-restraints excluded: chain K residue 1185 CYS Chi-restraints excluded: chain K residue 1217 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 248 optimal weight: 6.9990 chunk 229 optimal weight: 2.9990 chunk 231 optimal weight: 6.9990 chunk 237 optimal weight: 8.9990 chunk 287 optimal weight: 9.9990 chunk 164 optimal weight: 0.0000 chunk 266 optimal weight: 6.9990 chunk 233 optimal weight: 2.9990 chunk 232 optimal weight: 5.9990 chunk 88 optimal weight: 9.9990 chunk 111 optimal weight: 9.9990 overall best weight: 3.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 686 GLN G1026 ASN ** I 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 517 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.104071 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2995 r_free = 0.2995 target = 0.089064 restraints weight = 40723.981| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3042 r_free = 0.3042 target = 0.091882 restraints weight = 18548.447| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3072 r_free = 0.3072 target = 0.093723 restraints weight = 10490.889| |-----------------------------------------------------------------------------| r_work (final): 0.3028 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7556 moved from start: 0.2203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.076 25185 Z= 0.442 Angle : 0.689 14.788 34278 Z= 0.347 Chirality : 0.049 0.635 3843 Planarity : 0.005 0.055 4416 Dihedral : 5.189 47.593 3732 Min Nonbonded Distance : 2.170 Molprobity Statistics. All-atom Clashscore : 6.39 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.84 % Favored : 95.13 % Rotamer: Outliers : 7.15 % Allowed : 26.82 % Favored : 66.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.75 (0.15), residues: 3141 helix: 2.04 (0.28), residues: 348 sheet: -0.07 (0.17), residues: 927 loop : -1.26 (0.14), residues: 1866 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP I 251 HIS 0.006 0.001 HIS J 559 PHE 0.028 0.002 PHE K1235 TYR 0.032 0.002 TYR E 166 ARG 0.008 0.001 ARG J 604 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 890 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 192 poor density : 698 time to evaluate : 2.753 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 128 LYS cc_start: 0.8566 (mppt) cc_final: 0.8232 (mppt) REVERT: A 139 LYS cc_start: 0.7782 (mmmt) cc_final: 0.7290 (mmmt) REVERT: B 343 LYS cc_start: 0.8159 (mptt) cc_final: 0.7622 (ttmt) REVERT: B 345 THR cc_start: 0.8492 (m) cc_final: 0.8042 (p) REVERT: B 386 GLN cc_start: 0.8208 (OUTLIER) cc_final: 0.7843 (mt0) REVERT: B 396 ASP cc_start: 0.8245 (t0) cc_final: 0.7886 (t0) REVERT: B 430 MET cc_start: 0.7633 (tmm) cc_final: 0.6833 (tmm) REVERT: B 492 THR cc_start: 0.8263 (m) cc_final: 0.7782 (p) REVERT: B 545 ASN cc_start: 0.8534 (t0) cc_final: 0.8317 (t0) REVERT: B 720 MET cc_start: 0.7011 (tmm) cc_final: 0.6770 (tmm) REVERT: C 854 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7203 (mt-10) REVERT: C 890 ASP cc_start: 0.8402 (t0) cc_final: 0.7717 (t70) REVERT: C 910 PHE cc_start: 0.8116 (OUTLIER) cc_final: 0.7665 (t80) REVERT: C 949 ARG cc_start: 0.8188 (OUTLIER) cc_final: 0.7749 (ttm-80) REVERT: C 964 ASN cc_start: 0.8149 (t0) cc_final: 0.7752 (t0) REVERT: C 1035 LYS cc_start: 0.7678 (ttpp) cc_final: 0.7273 (ttpp) REVERT: C 1117 THR cc_start: 0.8030 (OUTLIER) cc_final: 0.7686 (p) REVERT: C 1216 ASP cc_start: 0.7903 (t0) cc_final: 0.7626 (t0) REVERT: C 1218 SER cc_start: 0.8584 (t) cc_final: 0.8103 (p) REVERT: C 1227 LYS cc_start: 0.7668 (ptpp) cc_final: 0.7370 (mtmm) REVERT: E 152 ASN cc_start: 0.8118 (t0) cc_final: 0.7711 (t0) REVERT: F 384 SER cc_start: 0.8260 (m) cc_final: 0.7716 (p) REVERT: F 396 ASP cc_start: 0.8193 (t0) cc_final: 0.7469 (t0) REVERT: F 399 LYS cc_start: 0.8587 (mmtm) cc_final: 0.8364 (mmtm) REVERT: F 409 GLU cc_start: 0.7744 (OUTLIER) cc_final: 0.6988 (mp0) REVERT: F 459 ARG cc_start: 0.8494 (OUTLIER) cc_final: 0.8019 (ptp-170) REVERT: F 483 GLU cc_start: 0.7146 (mm-30) cc_final: 0.6549 (mm-30) REVERT: F 492 THR cc_start: 0.8480 (m) cc_final: 0.8025 (p) REVERT: F 634 GLU cc_start: 0.7254 (tp30) cc_final: 0.6972 (tp30) REVERT: F 727 LYS cc_start: 0.8672 (ttpp) cc_final: 0.8327 (ttmm) REVERT: G 869 VAL cc_start: 0.8465 (t) cc_final: 0.8110 (m) REVERT: G 903 MET cc_start: 0.7848 (ttt) cc_final: 0.7445 (mtp) REVERT: G 948 VAL cc_start: 0.8337 (p) cc_final: 0.8119 (t) REVERT: G 970 THR cc_start: 0.8765 (t) cc_final: 0.8506 (p) REVERT: G 986 THR cc_start: 0.8394 (OUTLIER) cc_final: 0.8125 (p) REVERT: G 997 ASP cc_start: 0.7918 (m-30) cc_final: 0.7640 (m-30) REVERT: G 1018 ILE cc_start: 0.7996 (OUTLIER) cc_final: 0.7791 (mm) REVERT: I 115 ILE cc_start: 0.6884 (OUTLIER) cc_final: 0.6655 (mt) REVERT: I 128 LYS cc_start: 0.8218 (ttpt) cc_final: 0.7764 (ttpt) REVERT: I 142 LYS cc_start: 0.8114 (tptt) cc_final: 0.7902 (tptt) REVERT: I 152 ASN cc_start: 0.8454 (m-40) cc_final: 0.8106 (m-40) REVERT: I 208 THR cc_start: 0.7998 (OUTLIER) cc_final: 0.7592 (p) REVERT: I 230 VAL cc_start: 0.7058 (p) cc_final: 0.6851 (t) REVERT: I 240 GLU cc_start: 0.1776 (OUTLIER) cc_final: 0.0930 (tp30) REVERT: J 395 HIS cc_start: 0.7481 (t70) cc_final: 0.6827 (t70) REVERT: J 498 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.7275 (pm20) REVERT: J 522 LYS cc_start: 0.8030 (tttp) cc_final: 0.7798 (tttp) REVERT: J 546 SER cc_start: 0.8280 (p) cc_final: 0.8074 (p) REVERT: J 547 ASP cc_start: 0.8123 (m-30) cc_final: 0.7811 (m-30) REVERT: J 658 MET cc_start: 0.8075 (tmm) cc_final: 0.7734 (ttp) REVERT: J 717 SER cc_start: 0.8041 (m) cc_final: 0.7740 (t) REVERT: K 851 THR cc_start: 0.8569 (OUTLIER) cc_final: 0.8333 (p) REVERT: K 890 ASP cc_start: 0.8214 (t0) cc_final: 0.7863 (t0) REVERT: K 910 PHE cc_start: 0.8202 (OUTLIER) cc_final: 0.7713 (m-80) REVERT: K 914 GLU cc_start: 0.7822 (mp0) cc_final: 0.7313 (mp0) REVERT: K 1056 LYS cc_start: 0.7868 (mmtp) cc_final: 0.7504 (mttp) REVERT: K 1093 VAL cc_start: 0.8512 (OUTLIER) cc_final: 0.8304 (p) REVERT: K 1120 THR cc_start: 0.8447 (t) cc_final: 0.8211 (p) REVERT: K 1136 LYS cc_start: 0.7861 (mttp) cc_final: 0.7231 (mtpp) REVERT: K 1196 GLU cc_start: 0.7370 (mp0) cc_final: 0.6898 (mp0) REVERT: K 1235 PHE cc_start: 0.8230 (t80) cc_final: 0.7992 (t80) outliers start: 192 outliers final: 139 residues processed: 819 average time/residue: 0.3632 time to fit residues: 467.4783 Evaluate side-chains 842 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 154 poor density : 688 time to evaluate : 2.584 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LYS Chi-restraints excluded: chain A residue 180 ASP Chi-restraints excluded: chain A residue 201 GLN Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain B residue 383 PHE Chi-restraints excluded: chain B residue 386 GLN Chi-restraints excluded: chain B residue 387 ILE Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 498 GLU Chi-restraints excluded: chain B residue 499 GLU Chi-restraints excluded: chain B residue 500 ILE Chi-restraints excluded: chain B residue 514 LEU Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 543 THR Chi-restraints excluded: chain B residue 556 GLU Chi-restraints excluded: chain B residue 572 SER Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 623 HIS Chi-restraints excluded: chain B residue 625 THR Chi-restraints excluded: chain B residue 637 GLN Chi-restraints excluded: chain B residue 653 VAL Chi-restraints excluded: chain B residue 688 VAL Chi-restraints excluded: chain B residue 718 CYS Chi-restraints excluded: chain B residue 722 VAL Chi-restraints excluded: chain B residue 727 LYS Chi-restraints excluded: chain B residue 748 CYS Chi-restraints excluded: chain C residue 848 VAL Chi-restraints excluded: chain C residue 870 VAL Chi-restraints excluded: chain C residue 910 PHE Chi-restraints excluded: chain C residue 916 THR Chi-restraints excluded: chain C residue 949 ARG Chi-restraints excluded: chain C residue 958 THR Chi-restraints excluded: chain C residue 975 GLN Chi-restraints excluded: chain C residue 986 THR Chi-restraints excluded: chain C residue 1024 GLU Chi-restraints excluded: chain C residue 1025 SER Chi-restraints excluded: chain C residue 1046 VAL Chi-restraints excluded: chain C residue 1049 THR Chi-restraints excluded: chain C residue 1076 ILE Chi-restraints excluded: chain C residue 1105 ILE Chi-restraints excluded: chain C residue 1115 THR Chi-restraints excluded: chain C residue 1116 CYS Chi-restraints excluded: chain C residue 1117 THR Chi-restraints excluded: chain C residue 1145 VAL Chi-restraints excluded: chain C residue 1156 GLU Chi-restraints excluded: chain C residue 1163 THR Chi-restraints excluded: chain C residue 1168 THR Chi-restraints excluded: chain C residue 1169 LEU Chi-restraints excluded: chain C residue 1212 VAL Chi-restraints excluded: chain C residue 1232 LEU Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain E residue 129 VAL Chi-restraints excluded: chain E residue 249 VAL Chi-restraints excluded: chain F residue 409 GLU Chi-restraints excluded: chain F residue 459 ARG Chi-restraints excluded: chain F residue 498 GLU Chi-restraints excluded: chain F residue 499 GLU Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 508 THR Chi-restraints excluded: chain F residue 532 TYR Chi-restraints excluded: chain F residue 551 ASN Chi-restraints excluded: chain F residue 558 CYS Chi-restraints excluded: chain F residue 560 VAL Chi-restraints excluded: chain F residue 589 ILE Chi-restraints excluded: chain F residue 598 CYS Chi-restraints excluded: chain F residue 623 HIS Chi-restraints excluded: chain F residue 708 LEU Chi-restraints excluded: chain F residue 718 CYS Chi-restraints excluded: chain F residue 722 VAL Chi-restraints excluded: chain F residue 735 THR Chi-restraints excluded: chain F residue 746 ILE Chi-restraints excluded: chain G residue 817 GLU Chi-restraints excluded: chain G residue 852 SER Chi-restraints excluded: chain G residue 857 LEU Chi-restraints excluded: chain G residue 875 VAL Chi-restraints excluded: chain G residue 910 PHE Chi-restraints excluded: chain G residue 916 THR Chi-restraints excluded: chain G residue 923 VAL Chi-restraints excluded: chain G residue 947 LYS Chi-restraints excluded: chain G residue 975 GLN Chi-restraints excluded: chain G residue 986 THR Chi-restraints excluded: chain G residue 1018 ILE Chi-restraints excluded: chain G residue 1024 GLU Chi-restraints excluded: chain G residue 1040 SER Chi-restraints excluded: chain G residue 1044 VAL Chi-restraints excluded: chain G residue 1107 GLU Chi-restraints excluded: chain G residue 1156 GLU Chi-restraints excluded: chain G residue 1163 THR Chi-restraints excluded: chain G residue 1175 SER Chi-restraints excluded: chain G residue 1181 VAL Chi-restraints excluded: chain G residue 1185 CYS Chi-restraints excluded: chain G residue 1186 SER Chi-restraints excluded: chain G residue 1194 SER Chi-restraints excluded: chain G residue 1200 ASP Chi-restraints excluded: chain G residue 1244 VAL Chi-restraints excluded: chain G residue 1245 VAL Chi-restraints excluded: chain G residue 1248 CYS Chi-restraints excluded: chain I residue 113 MET Chi-restraints excluded: chain I residue 115 ILE Chi-restraints excluded: chain I residue 147 LYS Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 209 ILE Chi-restraints excluded: chain I residue 221 ARG Chi-restraints excluded: chain I residue 231 VAL Chi-restraints excluded: chain I residue 240 GLU Chi-restraints excluded: chain I residue 249 VAL Chi-restraints excluded: chain I residue 252 ASN Chi-restraints excluded: chain J residue 341 VAL Chi-restraints excluded: chain J residue 345 THR Chi-restraints excluded: chain J residue 352 CYS Chi-restraints excluded: chain J residue 384 SER Chi-restraints excluded: chain J residue 450 ASP Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 498 GLU Chi-restraints excluded: chain J residue 507 ASP Chi-restraints excluded: chain J residue 524 THR Chi-restraints excluded: chain J residue 525 VAL Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 616 THR Chi-restraints excluded: chain J residue 623 HIS Chi-restraints excluded: chain J residue 640 GLU Chi-restraints excluded: chain J residue 644 THR Chi-restraints excluded: chain J residue 647 VAL Chi-restraints excluded: chain J residue 709 LEU Chi-restraints excluded: chain J residue 720 MET Chi-restraints excluded: chain J residue 722 VAL Chi-restraints excluded: chain J residue 730 THR Chi-restraints excluded: chain J residue 735 THR Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 850 GLU Chi-restraints excluded: chain K residue 851 THR Chi-restraints excluded: chain K residue 857 LEU Chi-restraints excluded: chain K residue 868 THR Chi-restraints excluded: chain K residue 870 VAL Chi-restraints excluded: chain K residue 910 PHE Chi-restraints excluded: chain K residue 923 VAL Chi-restraints excluded: chain K residue 958 THR Chi-restraints excluded: chain K residue 986 THR Chi-restraints excluded: chain K residue 1024 GLU Chi-restraints excluded: chain K residue 1043 MET Chi-restraints excluded: chain K residue 1053 SER Chi-restraints excluded: chain K residue 1060 LYS Chi-restraints excluded: chain K residue 1093 VAL Chi-restraints excluded: chain K residue 1107 GLU Chi-restraints excluded: chain K residue 1122 THR Chi-restraints excluded: chain K residue 1153 THR Chi-restraints excluded: chain K residue 1163 THR Chi-restraints excluded: chain K residue 1181 VAL Chi-restraints excluded: chain K residue 1185 CYS Chi-restraints excluded: chain K residue 1212 VAL Chi-restraints excluded: chain K residue 1217 MET Chi-restraints excluded: chain K residue 1249 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 28 optimal weight: 3.9990 chunk 254 optimal weight: 4.9990 chunk 268 optimal weight: 5.9990 chunk 308 optimal weight: 0.7980 chunk 17 optimal weight: 0.5980 chunk 272 optimal weight: 8.9990 chunk 20 optimal weight: 0.9980 chunk 75 optimal weight: 4.9990 chunk 136 optimal weight: 8.9990 chunk 112 optimal weight: 0.6980 chunk 169 optimal weight: 2.9990 overall best weight: 1.2182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1026 ASN J 569 GLN K 847 GLN K 940 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3237 r_free = 0.3237 target = 0.104027 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2993 r_free = 0.2993 target = 0.089050 restraints weight = 40552.386| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3039 r_free = 0.3039 target = 0.091867 restraints weight = 18499.184| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3069 r_free = 0.3069 target = 0.093690 restraints weight = 10390.509| |-----------------------------------------------------------------------------| r_work (final): 0.3110 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 moved from start: 0.2280 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 25185 Z= 0.197 Angle : 0.604 15.073 34278 Z= 0.300 Chirality : 0.045 0.567 3843 Planarity : 0.005 0.053 4416 Dihedral : 4.834 47.224 3732 Min Nonbonded Distance : 2.233 Molprobity Statistics. All-atom Clashscore : 5.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.47 % Favored : 96.53 % Rotamer: Outliers : 5.77 % Allowed : 28.45 % Favored : 65.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.55 (0.15), residues: 3141 helix: 2.27 (0.28), residues: 348 sheet: -0.03 (0.17), residues: 927 loop : -1.08 (0.14), residues: 1866 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP I 251 HIS 0.005 0.001 HIS J 395 PHE 0.023 0.001 PHE K1235 TYR 0.022 0.001 TYR F 532 ARG 0.007 0.000 ARG J 604 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 856 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 155 poor density : 701 time to evaluate : 2.607 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 128 LYS cc_start: 0.8379 (mppt) cc_final: 0.8157 (mppt) REVERT: A 139 LYS cc_start: 0.7770 (mmmt) cc_final: 0.7312 (mmmt) REVERT: A 183 LYS cc_start: 0.7870 (tptp) cc_final: 0.7451 (tptp) REVERT: B 343 LYS cc_start: 0.8290 (mptt) cc_final: 0.7770 (ttmt) REVERT: B 345 THR cc_start: 0.8553 (m) cc_final: 0.8072 (p) REVERT: B 346 ARG cc_start: 0.8657 (ptm-80) cc_final: 0.8434 (ptt90) REVERT: B 387 ILE cc_start: 0.8195 (tt) cc_final: 0.7845 (mt) REVERT: B 396 ASP cc_start: 0.8111 (t0) cc_final: 0.7767 (t0) REVERT: B 430 MET cc_start: 0.7559 (tmm) cc_final: 0.6922 (tmm) REVERT: B 490 GLN cc_start: 0.7767 (mm-40) cc_final: 0.7505 (mm110) REVERT: B 492 THR cc_start: 0.8319 (m) cc_final: 0.7841 (p) REVERT: B 545 ASN cc_start: 0.8441 (t0) cc_final: 0.8172 (t0) REVERT: B 699 THR cc_start: 0.7985 (t) cc_final: 0.7717 (p) REVERT: B 714 ILE cc_start: 0.8564 (tt) cc_final: 0.8353 (tt) REVERT: C 854 GLU cc_start: 0.7428 (mt-10) cc_final: 0.7166 (mt-10) REVERT: C 890 ASP cc_start: 0.8346 (t0) cc_final: 0.7696 (t70) REVERT: C 964 ASN cc_start: 0.8026 (t0) cc_final: 0.7772 (t0) REVERT: C 1035 LYS cc_start: 0.7681 (ttpp) cc_final: 0.7255 (ttpp) REVERT: C 1117 THR cc_start: 0.8047 (OUTLIER) cc_final: 0.7709 (p) REVERT: C 1131 LEU cc_start: 0.8341 (pp) cc_final: 0.8063 (pt) REVERT: C 1216 ASP cc_start: 0.7790 (t0) cc_final: 0.7492 (t0) REVERT: C 1218 SER cc_start: 0.8519 (t) cc_final: 0.8020 (p) REVERT: C 1222 LEU cc_start: 0.7849 (mm) cc_final: 0.7594 (mt) REVERT: C 1227 LYS cc_start: 0.7651 (ptpp) cc_final: 0.7370 (mtmm) REVERT: C 1242 VAL cc_start: 0.7852 (OUTLIER) cc_final: 0.7629 (t) REVERT: F 396 ASP cc_start: 0.8049 (t0) cc_final: 0.7451 (t0) REVERT: F 409 GLU cc_start: 0.7649 (OUTLIER) cc_final: 0.6881 (mp0) REVERT: F 459 ARG cc_start: 0.8547 (OUTLIER) cc_final: 0.8211 (ptp-170) REVERT: F 483 GLU cc_start: 0.7013 (mm-30) cc_final: 0.6548 (mm-30) REVERT: F 492 THR cc_start: 0.8455 (m) cc_final: 0.8044 (p) REVERT: F 634 GLU cc_start: 0.7226 (tp30) cc_final: 0.6965 (tp30) REVERT: F 729 LEU cc_start: 0.8574 (tp) cc_final: 0.8207 (tt) REVERT: G 903 MET cc_start: 0.7772 (ttt) cc_final: 0.7369 (mtp) REVERT: G 948 VAL cc_start: 0.8392 (p) cc_final: 0.8185 (t) REVERT: G 970 THR cc_start: 0.8781 (t) cc_final: 0.8446 (p) REVERT: G 986 THR cc_start: 0.8442 (OUTLIER) cc_final: 0.8157 (p) REVERT: I 115 ILE cc_start: 0.6823 (OUTLIER) cc_final: 0.6605 (mt) REVERT: I 128 LYS cc_start: 0.7761 (ttpt) cc_final: 0.7414 (ttpt) REVERT: I 152 ASN cc_start: 0.8466 (m-40) cc_final: 0.8118 (m-40) REVERT: I 167 ASP cc_start: 0.7562 (t0) cc_final: 0.7200 (t0) REVERT: I 194 ASN cc_start: 0.7202 (t0) cc_final: 0.6859 (t0) REVERT: I 208 THR cc_start: 0.8009 (OUTLIER) cc_final: 0.7660 (p) REVERT: I 240 GLU cc_start: 0.2164 (OUTLIER) cc_final: 0.0988 (tp30) REVERT: J 395 HIS cc_start: 0.7357 (t70) cc_final: 0.6733 (t70) REVERT: J 490 GLN cc_start: 0.7946 (mm-40) cc_final: 0.7695 (mm-40) REVERT: J 498 GLU cc_start: 0.7487 (OUTLIER) cc_final: 0.7246 (pm20) REVERT: J 522 LYS cc_start: 0.8145 (tttp) cc_final: 0.7874 (tttp) REVERT: J 546 SER cc_start: 0.8176 (p) cc_final: 0.7954 (p) REVERT: J 547 ASP cc_start: 0.7880 (m-30) cc_final: 0.7628 (m-30) REVERT: J 658 MET cc_start: 0.8047 (tmm) cc_final: 0.7649 (ttp) REVERT: J 714 ILE cc_start: 0.8359 (tp) cc_final: 0.8148 (tt) REVERT: K 860 GLU cc_start: 0.7182 (OUTLIER) cc_final: 0.6782 (mp0) REVERT: K 890 ASP cc_start: 0.8218 (t0) cc_final: 0.7883 (t0) REVERT: K 910 PHE cc_start: 0.8223 (OUTLIER) cc_final: 0.7966 (m-80) REVERT: K 914 GLU cc_start: 0.7804 (mp0) cc_final: 0.7257 (mp0) REVERT: K 1056 LYS cc_start: 0.7928 (mmtp) cc_final: 0.7522 (mttp) REVERT: K 1069 LYS cc_start: 0.8254 (ttpt) cc_final: 0.7858 (mtpp) REVERT: K 1093 VAL cc_start: 0.8578 (OUTLIER) cc_final: 0.8342 (p) REVERT: K 1136 LYS cc_start: 0.7789 (mttp) cc_final: 0.7212 (mtpp) REVERT: K 1150 ASN cc_start: 0.8272 (t0) cc_final: 0.7618 (t0) REVERT: K 1196 GLU cc_start: 0.7333 (mp0) cc_final: 0.6918 (mp0) REVERT: K 1200 ASP cc_start: 0.7424 (m-30) cc_final: 0.7216 (m-30) outliers start: 155 outliers final: 113 residues processed: 798 average time/residue: 0.3701 time to fit residues: 464.8716 Evaluate side-chains 812 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 125 poor density : 687 time to evaluate : 2.768 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 165 LYS Chi-restraints excluded: chain A residue 190 GLU Chi-restraints excluded: chain A residue 201 GLN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 498 GLU Chi-restraints excluded: chain B residue 499 GLU Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 556 GLU Chi-restraints excluded: chain B residue 572 SER Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 623 HIS Chi-restraints excluded: chain B residue 625 THR Chi-restraints excluded: chain B residue 653 VAL Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 708 LEU Chi-restraints excluded: chain B residue 718 CYS Chi-restraints excluded: chain B residue 727 LYS Chi-restraints excluded: chain B residue 748 CYS Chi-restraints excluded: chain C residue 848 VAL Chi-restraints excluded: chain C residue 870 VAL Chi-restraints excluded: chain C residue 916 THR Chi-restraints excluded: chain C residue 975 GLN Chi-restraints excluded: chain C residue 1024 GLU Chi-restraints excluded: chain C residue 1025 SER Chi-restraints excluded: chain C residue 1046 VAL Chi-restraints excluded: chain C residue 1105 ILE Chi-restraints excluded: chain C residue 1107 GLU Chi-restraints excluded: chain C residue 1115 THR Chi-restraints excluded: chain C residue 1116 CYS Chi-restraints excluded: chain C residue 1117 THR Chi-restraints excluded: chain C residue 1156 GLU Chi-restraints excluded: chain C residue 1163 THR Chi-restraints excluded: chain C residue 1168 THR Chi-restraints excluded: chain C residue 1169 LEU Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain E residue 129 VAL Chi-restraints excluded: chain E residue 249 VAL Chi-restraints excluded: chain E residue 258 ARG Chi-restraints excluded: chain F residue 355 CYS Chi-restraints excluded: chain F residue 363 SER Chi-restraints excluded: chain F residue 409 GLU Chi-restraints excluded: chain F residue 459 ARG Chi-restraints excluded: chain F residue 498 GLU Chi-restraints excluded: chain F residue 499 GLU Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 508 THR Chi-restraints excluded: chain F residue 532 TYR Chi-restraints excluded: chain F residue 551 ASN Chi-restraints excluded: chain F residue 558 CYS Chi-restraints excluded: chain F residue 589 ILE Chi-restraints excluded: chain F residue 598 CYS Chi-restraints excluded: chain F residue 623 HIS Chi-restraints excluded: chain F residue 689 GLN Chi-restraints excluded: chain F residue 708 LEU Chi-restraints excluded: chain G residue 852 SER Chi-restraints excluded: chain G residue 857 LEU Chi-restraints excluded: chain G residue 875 VAL Chi-restraints excluded: chain G residue 910 PHE Chi-restraints excluded: chain G residue 923 VAL Chi-restraints excluded: chain G residue 975 GLN Chi-restraints excluded: chain G residue 986 THR Chi-restraints excluded: chain G residue 1024 GLU Chi-restraints excluded: chain G residue 1040 SER Chi-restraints excluded: chain G residue 1044 VAL Chi-restraints excluded: chain G residue 1107 GLU Chi-restraints excluded: chain G residue 1156 GLU Chi-restraints excluded: chain G residue 1163 THR Chi-restraints excluded: chain G residue 1175 SER Chi-restraints excluded: chain G residue 1181 VAL Chi-restraints excluded: chain G residue 1185 CYS Chi-restraints excluded: chain G residue 1194 SER Chi-restraints excluded: chain G residue 1240 ILE Chi-restraints excluded: chain G residue 1244 VAL Chi-restraints excluded: chain G residue 1248 CYS Chi-restraints excluded: chain I residue 113 MET Chi-restraints excluded: chain I residue 115 ILE Chi-restraints excluded: chain I residue 147 LYS Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 209 ILE Chi-restraints excluded: chain I residue 221 ARG Chi-restraints excluded: chain I residue 231 VAL Chi-restraints excluded: chain I residue 233 ILE Chi-restraints excluded: chain I residue 240 GLU Chi-restraints excluded: chain I residue 249 VAL Chi-restraints excluded: chain I residue 252 ASN Chi-restraints excluded: chain J residue 384 SER Chi-restraints excluded: chain J residue 389 ILE Chi-restraints excluded: chain J residue 450 ASP Chi-restraints excluded: chain J residue 493 THR Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 498 GLU Chi-restraints excluded: chain J residue 507 ASP Chi-restraints excluded: chain J residue 525 VAL Chi-restraints excluded: chain J residue 616 THR Chi-restraints excluded: chain J residue 623 HIS Chi-restraints excluded: chain J residue 644 THR Chi-restraints excluded: chain J residue 647 VAL Chi-restraints excluded: chain J residue 709 LEU Chi-restraints excluded: chain J residue 722 VAL Chi-restraints excluded: chain J residue 730 THR Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 857 LEU Chi-restraints excluded: chain K residue 860 GLU Chi-restraints excluded: chain K residue 868 THR Chi-restraints excluded: chain K residue 870 VAL Chi-restraints excluded: chain K residue 910 PHE Chi-restraints excluded: chain K residue 986 THR Chi-restraints excluded: chain K residue 1024 GLU Chi-restraints excluded: chain K residue 1043 MET Chi-restraints excluded: chain K residue 1053 SER Chi-restraints excluded: chain K residue 1093 VAL Chi-restraints excluded: chain K residue 1107 GLU Chi-restraints excluded: chain K residue 1122 THR Chi-restraints excluded: chain K residue 1163 THR Chi-restraints excluded: chain K residue 1181 VAL Chi-restraints excluded: chain K residue 1185 CYS Chi-restraints excluded: chain K residue 1212 VAL Chi-restraints excluded: chain K residue 1217 MET Chi-restraints excluded: chain K residue 1249 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 58 optimal weight: 3.9990 chunk 112 optimal weight: 6.9990 chunk 6 optimal weight: 4.9990 chunk 100 optimal weight: 50.0000 chunk 177 optimal weight: 10.0000 chunk 286 optimal weight: 0.9990 chunk 171 optimal weight: 6.9990 chunk 208 optimal weight: 0.9990 chunk 71 optimal weight: 4.9990 chunk 55 optimal weight: 0.9990 chunk 252 optimal weight: 0.8980 overall best weight: 1.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 559 HIS G1026 ASN ** J 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 847 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3266 r_free = 0.3266 target = 0.105820 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3027 r_free = 0.3027 target = 0.090977 restraints weight = 40527.044| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3072 r_free = 0.3072 target = 0.093713 restraints weight = 18899.266| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3100 r_free = 0.3100 target = 0.095489 restraints weight = 10822.999| |-----------------------------------------------------------------------------| r_work (final): 0.3065 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7549 moved from start: 0.2433 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 25185 Z= 0.224 Angle : 0.614 14.917 34278 Z= 0.303 Chirality : 0.045 0.573 3843 Planarity : 0.005 0.055 4416 Dihedral : 4.694 47.783 3730 Min Nonbonded Distance : 2.232 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.98 % Favored : 96.02 % Rotamer: Outliers : 5.85 % Allowed : 28.64 % Favored : 65.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.15), residues: 3141 helix: 2.30 (0.28), residues: 348 sheet: 0.01 (0.17), residues: 927 loop : -1.06 (0.14), residues: 1866 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP I 251 HIS 0.011 0.001 HIS E 176 PHE 0.029 0.001 PHE K1235 TYR 0.021 0.001 TYR E 166 ARG 0.005 0.000 ARG I 221 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 860 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 157 poor density : 703 time to evaluate : 2.840 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 128 LYS cc_start: 0.8445 (mppt) cc_final: 0.8197 (mppt) REVERT: A 139 LYS cc_start: 0.7786 (mmmt) cc_final: 0.7316 (mmmt) REVERT: A 183 LYS cc_start: 0.7869 (tptp) cc_final: 0.7437 (tptp) REVERT: B 343 LYS cc_start: 0.8254 (mptt) cc_final: 0.7725 (ttpt) REVERT: B 345 THR cc_start: 0.8561 (m) cc_final: 0.8091 (p) REVERT: B 396 ASP cc_start: 0.8158 (t0) cc_final: 0.7775 (t0) REVERT: B 430 MET cc_start: 0.7595 (tmm) cc_final: 0.6919 (tmm) REVERT: B 490 GLN cc_start: 0.7783 (mm-40) cc_final: 0.7455 (mm110) REVERT: B 492 THR cc_start: 0.8328 (m) cc_final: 0.7838 (p) REVERT: B 545 ASN cc_start: 0.8434 (t0) cc_final: 0.8174 (t0) REVERT: B 699 THR cc_start: 0.7870 (t) cc_final: 0.7603 (p) REVERT: B 714 ILE cc_start: 0.8491 (tt) cc_final: 0.8280 (tt) REVERT: C 854 GLU cc_start: 0.7442 (mt-10) cc_final: 0.7148 (mt-10) REVERT: C 890 ASP cc_start: 0.8376 (t0) cc_final: 0.7724 (t70) REVERT: C 949 ARG cc_start: 0.8222 (OUTLIER) cc_final: 0.7921 (ttm-80) REVERT: C 964 ASN cc_start: 0.8043 (t0) cc_final: 0.7763 (t0) REVERT: C 1035 LYS cc_start: 0.7682 (ttpp) cc_final: 0.7238 (ttpp) REVERT: C 1117 THR cc_start: 0.7996 (OUTLIER) cc_final: 0.7663 (p) REVERT: C 1131 LEU cc_start: 0.8279 (pp) cc_final: 0.7995 (pt) REVERT: C 1216 ASP cc_start: 0.7813 (t0) cc_final: 0.7475 (t0) REVERT: C 1218 SER cc_start: 0.8515 (t) cc_final: 0.8005 (p) REVERT: C 1227 LYS cc_start: 0.7612 (ptpp) cc_final: 0.7287 (mtmm) REVERT: E 152 ASN cc_start: 0.8058 (t0) cc_final: 0.7834 (t0) REVERT: E 165 LYS cc_start: 0.8372 (OUTLIER) cc_final: 0.8169 (tmtt) REVERT: F 354 ASP cc_start: 0.7692 (t0) cc_final: 0.7471 (t0) REVERT: F 396 ASP cc_start: 0.8095 (t0) cc_final: 0.7435 (t0) REVERT: F 409 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.6825 (mp0) REVERT: F 459 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.8077 (ptp-170) REVERT: F 492 THR cc_start: 0.8428 (m) cc_final: 0.7989 (p) REVERT: F 634 GLU cc_start: 0.7227 (tp30) cc_final: 0.6929 (tp30) REVERT: F 729 LEU cc_start: 0.8542 (tp) cc_final: 0.8170 (tt) REVERT: G 819 SER cc_start: 0.8385 (m) cc_final: 0.8078 (p) REVERT: G 869 VAL cc_start: 0.8370 (t) cc_final: 0.8067 (m) REVERT: G 870 VAL cc_start: 0.8350 (OUTLIER) cc_final: 0.8125 (m) REVERT: G 903 MET cc_start: 0.7762 (ttt) cc_final: 0.7347 (mtp) REVERT: G 970 THR cc_start: 0.8766 (t) cc_final: 0.8415 (p) REVERT: G 986 THR cc_start: 0.8405 (OUTLIER) cc_final: 0.8146 (p) REVERT: I 115 ILE cc_start: 0.6863 (OUTLIER) cc_final: 0.6636 (mt) REVERT: I 128 LYS cc_start: 0.7903 (ttpt) cc_final: 0.7484 (ttpt) REVERT: I 167 ASP cc_start: 0.7645 (t0) cc_final: 0.7292 (t0) REVERT: I 208 THR cc_start: 0.8027 (OUTLIER) cc_final: 0.7639 (p) REVERT: I 240 GLU cc_start: 0.2019 (OUTLIER) cc_final: 0.0879 (tp30) REVERT: J 395 HIS cc_start: 0.7466 (t70) cc_final: 0.6838 (t70) REVERT: J 490 GLN cc_start: 0.7969 (mm-40) cc_final: 0.7674 (mm-40) REVERT: J 498 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.7260 (pm20) REVERT: J 522 LYS cc_start: 0.8075 (tttp) cc_final: 0.7813 (tttp) REVERT: J 546 SER cc_start: 0.8175 (p) cc_final: 0.7937 (p) REVERT: J 547 ASP cc_start: 0.7897 (m-30) cc_final: 0.7633 (m-30) REVERT: J 658 MET cc_start: 0.8053 (tmm) cc_final: 0.7725 (ttp) REVERT: J 714 ILE cc_start: 0.8286 (tp) cc_final: 0.8085 (tt) REVERT: K 860 GLU cc_start: 0.7223 (OUTLIER) cc_final: 0.6739 (mp0) REVERT: K 890 ASP cc_start: 0.8225 (t0) cc_final: 0.7858 (t70) REVERT: K 910 PHE cc_start: 0.8207 (OUTLIER) cc_final: 0.7969 (m-80) REVERT: K 914 GLU cc_start: 0.7785 (mp0) cc_final: 0.7171 (mp0) REVERT: K 1056 LYS cc_start: 0.7866 (mmtp) cc_final: 0.7468 (mttp) REVERT: K 1069 LYS cc_start: 0.8235 (ttpt) cc_final: 0.7819 (mtpp) REVERT: K 1093 VAL cc_start: 0.8547 (OUTLIER) cc_final: 0.8310 (p) REVERT: K 1136 LYS cc_start: 0.7739 (mttp) cc_final: 0.7141 (mtpp) REVERT: K 1150 ASN cc_start: 0.8290 (t0) cc_final: 0.7529 (t0) REVERT: K 1196 GLU cc_start: 0.7354 (mp0) cc_final: 0.6895 (mp0) REVERT: K 1210 SER cc_start: 0.8378 (t) cc_final: 0.8078 (m) outliers start: 157 outliers final: 126 residues processed: 791 average time/residue: 0.4036 time to fit residues: 507.9326 Evaluate side-chains 841 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 140 poor density : 701 time to evaluate : 2.556 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 201 GLN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 498 GLU Chi-restraints excluded: chain B residue 514 LEU Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 551 ASN Chi-restraints excluded: chain B residue 556 GLU Chi-restraints excluded: chain B residue 572 SER Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 605 GLU Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 623 HIS Chi-restraints excluded: chain B residue 625 THR Chi-restraints excluded: chain B residue 653 VAL Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 688 VAL Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain B residue 718 CYS Chi-restraints excluded: chain B residue 727 LYS Chi-restraints excluded: chain B residue 744 LEU Chi-restraints excluded: chain B residue 748 CYS Chi-restraints excluded: chain C residue 848 VAL Chi-restraints excluded: chain C residue 870 VAL Chi-restraints excluded: chain C residue 916 THR Chi-restraints excluded: chain C residue 949 ARG Chi-restraints excluded: chain C residue 975 GLN Chi-restraints excluded: chain C residue 986 THR Chi-restraints excluded: chain C residue 1024 GLU Chi-restraints excluded: chain C residue 1025 SER Chi-restraints excluded: chain C residue 1032 THR Chi-restraints excluded: chain C residue 1046 VAL Chi-restraints excluded: chain C residue 1105 ILE Chi-restraints excluded: chain C residue 1107 GLU Chi-restraints excluded: chain C residue 1115 THR Chi-restraints excluded: chain C residue 1116 CYS Chi-restraints excluded: chain C residue 1117 THR Chi-restraints excluded: chain C residue 1156 GLU Chi-restraints excluded: chain C residue 1163 THR Chi-restraints excluded: chain C residue 1168 THR Chi-restraints excluded: chain C residue 1169 LEU Chi-restraints excluded: chain C residue 1232 LEU Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain E residue 129 VAL Chi-restraints excluded: chain E residue 165 LYS Chi-restraints excluded: chain E residue 249 VAL Chi-restraints excluded: chain E residue 258 ARG Chi-restraints excluded: chain F residue 355 CYS Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain F residue 383 PHE Chi-restraints excluded: chain F residue 409 GLU Chi-restraints excluded: chain F residue 459 ARG Chi-restraints excluded: chain F residue 498 GLU Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 508 THR Chi-restraints excluded: chain F residue 532 TYR Chi-restraints excluded: chain F residue 551 ASN Chi-restraints excluded: chain F residue 558 CYS Chi-restraints excluded: chain F residue 589 ILE Chi-restraints excluded: chain F residue 598 CYS Chi-restraints excluded: chain F residue 623 HIS Chi-restraints excluded: chain F residue 689 GLN Chi-restraints excluded: chain F residue 708 LEU Chi-restraints excluded: chain F residue 718 CYS Chi-restraints excluded: chain F residue 722 VAL Chi-restraints excluded: chain G residue 852 SER Chi-restraints excluded: chain G residue 857 LEU Chi-restraints excluded: chain G residue 870 VAL Chi-restraints excluded: chain G residue 875 VAL Chi-restraints excluded: chain G residue 910 PHE Chi-restraints excluded: chain G residue 923 VAL Chi-restraints excluded: chain G residue 947 LYS Chi-restraints excluded: chain G residue 975 GLN Chi-restraints excluded: chain G residue 986 THR Chi-restraints excluded: chain G residue 1024 GLU Chi-restraints excluded: chain G residue 1040 SER Chi-restraints excluded: chain G residue 1044 VAL Chi-restraints excluded: chain G residue 1046 VAL Chi-restraints excluded: chain G residue 1107 GLU Chi-restraints excluded: chain G residue 1156 GLU Chi-restraints excluded: chain G residue 1163 THR Chi-restraints excluded: chain G residue 1181 VAL Chi-restraints excluded: chain G residue 1185 CYS Chi-restraints excluded: chain G residue 1194 SER Chi-restraints excluded: chain G residue 1240 ILE Chi-restraints excluded: chain G residue 1244 VAL Chi-restraints excluded: chain G residue 1248 CYS Chi-restraints excluded: chain I residue 113 MET Chi-restraints excluded: chain I residue 115 ILE Chi-restraints excluded: chain I residue 147 LYS Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 209 ILE Chi-restraints excluded: chain I residue 221 ARG Chi-restraints excluded: chain I residue 240 GLU Chi-restraints excluded: chain I residue 249 VAL Chi-restraints excluded: chain I residue 252 ASN Chi-restraints excluded: chain J residue 341 VAL Chi-restraints excluded: chain J residue 345 THR Chi-restraints excluded: chain J residue 384 SER Chi-restraints excluded: chain J residue 389 ILE Chi-restraints excluded: chain J residue 450 ASP Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 498 GLU Chi-restraints excluded: chain J residue 507 ASP Chi-restraints excluded: chain J residue 525 VAL Chi-restraints excluded: chain J residue 616 THR Chi-restraints excluded: chain J residue 623 HIS Chi-restraints excluded: chain J residue 644 THR Chi-restraints excluded: chain J residue 647 VAL Chi-restraints excluded: chain J residue 694 LEU Chi-restraints excluded: chain J residue 709 LEU Chi-restraints excluded: chain J residue 722 VAL Chi-restraints excluded: chain J residue 730 THR Chi-restraints excluded: chain J residue 744 LEU Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 857 LEU Chi-restraints excluded: chain K residue 858 ASN Chi-restraints excluded: chain K residue 860 GLU Chi-restraints excluded: chain K residue 868 THR Chi-restraints excluded: chain K residue 870 VAL Chi-restraints excluded: chain K residue 910 PHE Chi-restraints excluded: chain K residue 923 VAL Chi-restraints excluded: chain K residue 986 THR Chi-restraints excluded: chain K residue 1024 GLU Chi-restraints excluded: chain K residue 1043 MET Chi-restraints excluded: chain K residue 1046 VAL Chi-restraints excluded: chain K residue 1053 SER Chi-restraints excluded: chain K residue 1093 VAL Chi-restraints excluded: chain K residue 1107 GLU Chi-restraints excluded: chain K residue 1122 THR Chi-restraints excluded: chain K residue 1163 THR Chi-restraints excluded: chain K residue 1181 VAL Chi-restraints excluded: chain K residue 1185 CYS Chi-restraints excluded: chain K residue 1212 VAL Chi-restraints excluded: chain K residue 1217 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 205 optimal weight: 9.9990 chunk 93 optimal weight: 0.0770 chunk 3 optimal weight: 6.9990 chunk 29 optimal weight: 5.9990 chunk 94 optimal weight: 8.9990 chunk 278 optimal weight: 4.9990 chunk 104 optimal weight: 20.0000 chunk 40 optimal weight: 2.9990 chunk 257 optimal weight: 2.9990 chunk 65 optimal weight: 1.9990 chunk 301 optimal weight: 6.9990 overall best weight: 2.6146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1019 GLN J 467 GLN ** J 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.104792 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3012 r_free = 0.3012 target = 0.090050 restraints weight = 40506.910| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3056 r_free = 0.3056 target = 0.092770 restraints weight = 18897.013| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3086 r_free = 0.3086 target = 0.094559 restraints weight = 10785.730| |-----------------------------------------------------------------------------| r_work (final): 0.3055 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7565 moved from start: 0.2584 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 25185 Z= 0.314 Angle : 0.641 15.348 34278 Z= 0.318 Chirality : 0.046 0.603 3843 Planarity : 0.005 0.054 4416 Dihedral : 4.804 47.699 3730 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 6.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.36 % Favored : 95.64 % Rotamer: Outliers : 6.07 % Allowed : 28.34 % Favored : 65.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.54 (0.15), residues: 3141 helix: 2.21 (0.28), residues: 348 sheet: -0.02 (0.17), residues: 960 loop : -1.08 (0.14), residues: 1833 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP I 251 HIS 0.009 0.001 HIS J 503 PHE 0.037 0.002 PHE K1235 TYR 0.022 0.002 TYR F 532 ARG 0.007 0.000 ARG J 604 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 874 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 163 poor density : 711 time to evaluate : 2.752 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 128 LYS cc_start: 0.8579 (mppt) cc_final: 0.8298 (mppt) REVERT: A 139 LYS cc_start: 0.7816 (mmmt) cc_final: 0.7342 (mmmt) REVERT: A 152 ASN cc_start: 0.8744 (t0) cc_final: 0.8450 (t0) REVERT: A 183 LYS cc_start: 0.7934 (tptp) cc_final: 0.7348 (tptp) REVERT: B 343 LYS cc_start: 0.8243 (mptt) cc_final: 0.7736 (ttpt) REVERT: B 345 THR cc_start: 0.8568 (m) cc_final: 0.8138 (p) REVERT: B 387 ILE cc_start: 0.8126 (tt) cc_final: 0.7764 (mt) REVERT: B 396 ASP cc_start: 0.8206 (t0) cc_final: 0.7830 (t0) REVERT: B 430 MET cc_start: 0.7605 (tmm) cc_final: 0.6931 (tmm) REVERT: B 490 GLN cc_start: 0.7818 (mm-40) cc_final: 0.7492 (mm110) REVERT: B 492 THR cc_start: 0.8369 (m) cc_final: 0.7885 (p) REVERT: B 545 ASN cc_start: 0.8456 (t0) cc_final: 0.8170 (t0) REVERT: B 626 LEU cc_start: 0.8481 (tp) cc_final: 0.8269 (tt) REVERT: B 699 THR cc_start: 0.7985 (t) cc_final: 0.7681 (p) REVERT: C 854 GLU cc_start: 0.7441 (mt-10) cc_final: 0.7188 (mt-10) REVERT: C 890 ASP cc_start: 0.8378 (t0) cc_final: 0.7683 (t70) REVERT: C 920 GLU cc_start: 0.7565 (pm20) cc_final: 0.7324 (pm20) REVERT: C 949 ARG cc_start: 0.8239 (OUTLIER) cc_final: 0.7951 (ttm-80) REVERT: C 964 ASN cc_start: 0.8061 (t0) cc_final: 0.7767 (t0) REVERT: C 1035 LYS cc_start: 0.7706 (ttpp) cc_final: 0.7224 (ttpp) REVERT: C 1117 THR cc_start: 0.8030 (OUTLIER) cc_final: 0.7684 (p) REVERT: C 1131 LEU cc_start: 0.8285 (pp) cc_final: 0.7994 (pt) REVERT: C 1222 LEU cc_start: 0.7810 (OUTLIER) cc_final: 0.7566 (mt) REVERT: E 177 MET cc_start: 0.7765 (mpp) cc_final: 0.7309 (mpp) REVERT: F 354 ASP cc_start: 0.7704 (t0) cc_final: 0.7491 (t0) REVERT: F 396 ASP cc_start: 0.8152 (t0) cc_final: 0.7485 (t0) REVERT: F 409 GLU cc_start: 0.7679 (OUTLIER) cc_final: 0.6874 (mp0) REVERT: F 459 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.8106 (ptp-170) REVERT: F 492 THR cc_start: 0.8454 (m) cc_final: 0.8031 (p) REVERT: F 557 GLN cc_start: 0.7691 (mm110) cc_final: 0.7422 (mt0) REVERT: F 634 GLU cc_start: 0.7230 (tp30) cc_final: 0.6906 (tp30) REVERT: F 729 LEU cc_start: 0.8556 (tp) cc_final: 0.8199 (tt) REVERT: F 740 VAL cc_start: 0.7914 (p) cc_final: 0.7680 (m) REVERT: G 819 SER cc_start: 0.8391 (m) cc_final: 0.8075 (p) REVERT: G 869 VAL cc_start: 0.8390 (t) cc_final: 0.8061 (m) REVERT: G 870 VAL cc_start: 0.8392 (OUTLIER) cc_final: 0.8163 (m) REVERT: G 903 MET cc_start: 0.7863 (ttt) cc_final: 0.7437 (mtp) REVERT: G 970 THR cc_start: 0.8755 (t) cc_final: 0.8525 (m) REVERT: G 986 THR cc_start: 0.8440 (OUTLIER) cc_final: 0.8159 (p) REVERT: I 115 ILE cc_start: 0.6904 (OUTLIER) cc_final: 0.6689 (mt) REVERT: I 128 LYS cc_start: 0.8054 (ttpt) cc_final: 0.7578 (ttpt) REVERT: I 167 ASP cc_start: 0.7704 (t0) cc_final: 0.7348 (t0) REVERT: I 208 THR cc_start: 0.8046 (OUTLIER) cc_final: 0.7695 (p) REVERT: I 240 GLU cc_start: 0.2253 (OUTLIER) cc_final: 0.1083 (tp30) REVERT: J 395 HIS cc_start: 0.7507 (t70) cc_final: 0.6884 (t70) REVERT: J 490 GLN cc_start: 0.7946 (mm-40) cc_final: 0.7659 (mm-40) REVERT: J 498 GLU cc_start: 0.7479 (OUTLIER) cc_final: 0.7235 (pm20) REVERT: J 522 LYS cc_start: 0.8084 (tttp) cc_final: 0.7814 (tttp) REVERT: J 546 SER cc_start: 0.8220 (p) cc_final: 0.7985 (p) REVERT: J 547 ASP cc_start: 0.7902 (m-30) cc_final: 0.7611 (m-30) REVERT: J 548 MET cc_start: 0.7596 (ptt) cc_final: 0.7317 (ptt) REVERT: J 641 GLU cc_start: 0.7815 (pt0) cc_final: 0.7601 (pt0) REVERT: J 658 MET cc_start: 0.8055 (tmm) cc_final: 0.7766 (ttp) REVERT: J 744 LEU cc_start: 0.8236 (OUTLIER) cc_final: 0.7999 (mp) REVERT: K 860 GLU cc_start: 0.7260 (OUTLIER) cc_final: 0.6763 (mp0) REVERT: K 890 ASP cc_start: 0.8207 (t0) cc_final: 0.7829 (t70) REVERT: K 910 PHE cc_start: 0.8191 (OUTLIER) cc_final: 0.7929 (m-80) REVERT: K 914 GLU cc_start: 0.7779 (mp0) cc_final: 0.7203 (mp0) REVERT: K 1056 LYS cc_start: 0.7968 (mmtp) cc_final: 0.7555 (mttp) REVERT: K 1069 LYS cc_start: 0.8273 (ttpt) cc_final: 0.7958 (mtpp) REVERT: K 1093 VAL cc_start: 0.8552 (OUTLIER) cc_final: 0.8314 (p) REVERT: K 1136 LYS cc_start: 0.7806 (mttp) cc_final: 0.7198 (mtpp) REVERT: K 1196 GLU cc_start: 0.7352 (mp0) cc_final: 0.6882 (mp0) REVERT: K 1248 CYS cc_start: 0.8244 (t) cc_final: 0.7621 (t) outliers start: 163 outliers final: 135 residues processed: 803 average time/residue: 0.3846 time to fit residues: 489.2767 Evaluate side-chains 848 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 150 poor density : 698 time to evaluate : 2.540 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 165 LYS Chi-restraints excluded: chain A residue 180 ASP Chi-restraints excluded: chain A residue 201 GLN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain B residue 418 VAL Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 498 GLU Chi-restraints excluded: chain B residue 514 LEU Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 551 ASN Chi-restraints excluded: chain B residue 556 GLU Chi-restraints excluded: chain B residue 572 SER Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 605 GLU Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 623 HIS Chi-restraints excluded: chain B residue 625 THR Chi-restraints excluded: chain B residue 653 VAL Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 688 VAL Chi-restraints excluded: chain B residue 708 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain B residue 718 CYS Chi-restraints excluded: chain B residue 727 LYS Chi-restraints excluded: chain B residue 748 CYS Chi-restraints excluded: chain C residue 848 VAL Chi-restraints excluded: chain C residue 857 LEU Chi-restraints excluded: chain C residue 870 VAL Chi-restraints excluded: chain C residue 916 THR Chi-restraints excluded: chain C residue 949 ARG Chi-restraints excluded: chain C residue 975 GLN Chi-restraints excluded: chain C residue 986 THR Chi-restraints excluded: chain C residue 1002 GLN Chi-restraints excluded: chain C residue 1024 GLU Chi-restraints excluded: chain C residue 1025 SER Chi-restraints excluded: chain C residue 1046 VAL Chi-restraints excluded: chain C residue 1105 ILE Chi-restraints excluded: chain C residue 1107 GLU Chi-restraints excluded: chain C residue 1115 THR Chi-restraints excluded: chain C residue 1116 CYS Chi-restraints excluded: chain C residue 1117 THR Chi-restraints excluded: chain C residue 1156 GLU Chi-restraints excluded: chain C residue 1163 THR Chi-restraints excluded: chain C residue 1168 THR Chi-restraints excluded: chain C residue 1169 LEU Chi-restraints excluded: chain C residue 1212 VAL Chi-restraints excluded: chain C residue 1217 MET Chi-restraints excluded: chain C residue 1222 LEU Chi-restraints excluded: chain C residue 1232 LEU Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain E residue 129 VAL Chi-restraints excluded: chain E residue 249 VAL Chi-restraints excluded: chain E residue 258 ARG Chi-restraints excluded: chain F residue 355 CYS Chi-restraints excluded: chain F residue 363 SER Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain F residue 383 PHE Chi-restraints excluded: chain F residue 409 GLU Chi-restraints excluded: chain F residue 459 ARG Chi-restraints excluded: chain F residue 498 GLU Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 508 THR Chi-restraints excluded: chain F residue 532 TYR Chi-restraints excluded: chain F residue 551 ASN Chi-restraints excluded: chain F residue 589 ILE Chi-restraints excluded: chain F residue 598 CYS Chi-restraints excluded: chain F residue 623 HIS Chi-restraints excluded: chain F residue 689 GLN Chi-restraints excluded: chain F residue 708 LEU Chi-restraints excluded: chain F residue 718 CYS Chi-restraints excluded: chain F residue 722 VAL Chi-restraints excluded: chain G residue 852 SER Chi-restraints excluded: chain G residue 857 LEU Chi-restraints excluded: chain G residue 870 VAL Chi-restraints excluded: chain G residue 875 VAL Chi-restraints excluded: chain G residue 910 PHE Chi-restraints excluded: chain G residue 923 VAL Chi-restraints excluded: chain G residue 947 LYS Chi-restraints excluded: chain G residue 975 GLN Chi-restraints excluded: chain G residue 986 THR Chi-restraints excluded: chain G residue 1024 GLU Chi-restraints excluded: chain G residue 1040 SER Chi-restraints excluded: chain G residue 1044 VAL Chi-restraints excluded: chain G residue 1046 VAL Chi-restraints excluded: chain G residue 1107 GLU Chi-restraints excluded: chain G residue 1156 GLU Chi-restraints excluded: chain G residue 1163 THR Chi-restraints excluded: chain G residue 1181 VAL Chi-restraints excluded: chain G residue 1185 CYS Chi-restraints excluded: chain G residue 1194 SER Chi-restraints excluded: chain G residue 1240 ILE Chi-restraints excluded: chain G residue 1244 VAL Chi-restraints excluded: chain G residue 1248 CYS Chi-restraints excluded: chain I residue 113 MET Chi-restraints excluded: chain I residue 115 ILE Chi-restraints excluded: chain I residue 147 LYS Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 221 ARG Chi-restraints excluded: chain I residue 233 ILE Chi-restraints excluded: chain I residue 240 GLU Chi-restraints excluded: chain I residue 249 VAL Chi-restraints excluded: chain I residue 252 ASN Chi-restraints excluded: chain J residue 341 VAL Chi-restraints excluded: chain J residue 345 THR Chi-restraints excluded: chain J residue 384 SER Chi-restraints excluded: chain J residue 389 ILE Chi-restraints excluded: chain J residue 450 ASP Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 498 GLU Chi-restraints excluded: chain J residue 507 ASP Chi-restraints excluded: chain J residue 525 VAL Chi-restraints excluded: chain J residue 616 THR Chi-restraints excluded: chain J residue 623 HIS Chi-restraints excluded: chain J residue 640 GLU Chi-restraints excluded: chain J residue 644 THR Chi-restraints excluded: chain J residue 647 VAL Chi-restraints excluded: chain J residue 709 LEU Chi-restraints excluded: chain J residue 722 VAL Chi-restraints excluded: chain J residue 730 THR Chi-restraints excluded: chain J residue 744 LEU Chi-restraints excluded: chain K residue 822 MET Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 850 GLU Chi-restraints excluded: chain K residue 857 LEU Chi-restraints excluded: chain K residue 858 ASN Chi-restraints excluded: chain K residue 860 GLU Chi-restraints excluded: chain K residue 868 THR Chi-restraints excluded: chain K residue 870 VAL Chi-restraints excluded: chain K residue 910 PHE Chi-restraints excluded: chain K residue 923 VAL Chi-restraints excluded: chain K residue 958 THR Chi-restraints excluded: chain K residue 969 VAL Chi-restraints excluded: chain K residue 986 THR Chi-restraints excluded: chain K residue 1024 GLU Chi-restraints excluded: chain K residue 1043 MET Chi-restraints excluded: chain K residue 1053 SER Chi-restraints excluded: chain K residue 1060 LYS Chi-restraints excluded: chain K residue 1093 VAL Chi-restraints excluded: chain K residue 1107 GLU Chi-restraints excluded: chain K residue 1122 THR Chi-restraints excluded: chain K residue 1163 THR Chi-restraints excluded: chain K residue 1181 VAL Chi-restraints excluded: chain K residue 1185 CYS Chi-restraints excluded: chain K residue 1212 VAL Chi-restraints excluded: chain K residue 1213 VAL Chi-restraints excluded: chain K residue 1217 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 83 optimal weight: 2.9990 chunk 134 optimal weight: 0.5980 chunk 175 optimal weight: 0.8980 chunk 49 optimal weight: 3.9990 chunk 254 optimal weight: 3.9990 chunk 215 optimal weight: 9.9990 chunk 222 optimal weight: 5.9990 chunk 273 optimal weight: 4.9990 chunk 67 optimal weight: 4.9990 chunk 70 optimal weight: 0.9980 chunk 54 optimal weight: 6.9990 overall best weight: 1.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 490 GLN ** J 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 847 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3234 r_free = 0.3234 target = 0.103851 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2991 r_free = 0.2991 target = 0.088885 restraints weight = 40845.597| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3038 r_free = 0.3038 target = 0.091720 restraints weight = 18575.259| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3067 r_free = 0.3067 target = 0.093545 restraints weight = 10451.208| |-----------------------------------------------------------------------------| r_work (final): 0.3120 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7600 moved from start: 0.2672 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 25185 Z= 0.247 Angle : 0.629 14.877 34278 Z= 0.310 Chirality : 0.045 0.580 3843 Planarity : 0.005 0.054 4416 Dihedral : 4.674 47.508 3729 Min Nonbonded Distance : 2.221 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.01 % Favored : 95.99 % Rotamer: Outliers : 5.81 % Allowed : 29.16 % Favored : 65.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.15), residues: 3141 helix: 2.23 (0.28), residues: 348 sheet: 0.01 (0.17), residues: 927 loop : -1.07 (0.14), residues: 1866 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP I 251 HIS 0.009 0.001 HIS J 503 PHE 0.037 0.001 PHE K1235 TYR 0.034 0.001 TYR K 952 ARG 0.009 0.000 ARG J 604 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 853 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 156 poor density : 697 time to evaluate : 2.621 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 128 LYS cc_start: 0.8529 (mppt) cc_final: 0.8310 (mppt) REVERT: A 139 LYS cc_start: 0.7814 (mmmt) cc_final: 0.7384 (mmmt) REVERT: A 152 ASN cc_start: 0.8745 (t0) cc_final: 0.8465 (t0) REVERT: A 183 LYS cc_start: 0.7934 (tptp) cc_final: 0.7385 (tptp) REVERT: B 343 LYS cc_start: 0.8313 (mptt) cc_final: 0.7782 (ttpt) REVERT: B 345 THR cc_start: 0.8564 (m) cc_final: 0.8162 (p) REVERT: B 346 ARG cc_start: 0.8556 (ptm-80) cc_final: 0.8342 (ptm-80) REVERT: B 396 ASP cc_start: 0.8157 (t0) cc_final: 0.7821 (t0) REVERT: B 430 MET cc_start: 0.7591 (tmm) cc_final: 0.6944 (tmm) REVERT: B 490 GLN cc_start: 0.7780 (mm-40) cc_final: 0.7522 (mm110) REVERT: B 492 THR cc_start: 0.8396 (m) cc_final: 0.7914 (p) REVERT: B 545 ASN cc_start: 0.8347 (t0) cc_final: 0.8045 (t0) REVERT: B 566 LYS cc_start: 0.8293 (pttp) cc_final: 0.7906 (ptpp) REVERT: B 626 LEU cc_start: 0.8534 (tp) cc_final: 0.8305 (tt) REVERT: B 699 THR cc_start: 0.8026 (t) cc_final: 0.7722 (p) REVERT: C 854 GLU cc_start: 0.7428 (mt-10) cc_final: 0.7160 (mt-10) REVERT: C 890 ASP cc_start: 0.8330 (t0) cc_final: 0.7641 (t70) REVERT: C 949 ARG cc_start: 0.8251 (OUTLIER) cc_final: 0.7961 (ttm-80) REVERT: C 1117 THR cc_start: 0.8082 (OUTLIER) cc_final: 0.7727 (p) REVERT: C 1131 LEU cc_start: 0.8332 (pp) cc_final: 0.8059 (pt) REVERT: C 1216 ASP cc_start: 0.7721 (t0) cc_final: 0.7439 (t0) REVERT: C 1222 LEU cc_start: 0.7782 (OUTLIER) cc_final: 0.7535 (mt) REVERT: E 177 MET cc_start: 0.7752 (mpp) cc_final: 0.7375 (mpp) REVERT: E 234 VAL cc_start: 0.8387 (p) cc_final: 0.8061 (m) REVERT: F 396 ASP cc_start: 0.8106 (t0) cc_final: 0.7494 (t0) REVERT: F 399 LYS cc_start: 0.8694 (mmtt) cc_final: 0.8203 (mmtp) REVERT: F 409 GLU cc_start: 0.7670 (OUTLIER) cc_final: 0.6951 (mp0) REVERT: F 459 ARG cc_start: 0.8569 (OUTLIER) cc_final: 0.8243 (ptp-170) REVERT: F 492 THR cc_start: 0.8492 (m) cc_final: 0.8067 (p) REVERT: F 557 GLN cc_start: 0.7715 (mm110) cc_final: 0.7439 (mt0) REVERT: F 586 LYS cc_start: 0.8277 (mtpt) cc_final: 0.7939 (mtmm) REVERT: F 634 GLU cc_start: 0.7223 (tp30) cc_final: 0.6896 (tp30) REVERT: F 727 LYS cc_start: 0.8664 (ttpt) cc_final: 0.8228 (ttmm) REVERT: F 729 LEU cc_start: 0.8512 (tp) cc_final: 0.8174 (tt) REVERT: F 740 VAL cc_start: 0.7888 (p) cc_final: 0.7667 (m) REVERT: G 819 SER cc_start: 0.8395 (m) cc_final: 0.8078 (p) REVERT: G 869 VAL cc_start: 0.8446 (t) cc_final: 0.8147 (m) REVERT: G 870 VAL cc_start: 0.8349 (OUTLIER) cc_final: 0.8116 (m) REVERT: G 903 MET cc_start: 0.7831 (ttt) cc_final: 0.7411 (mtp) REVERT: G 970 THR cc_start: 0.8784 (t) cc_final: 0.8554 (m) REVERT: G 986 THR cc_start: 0.8514 (OUTLIER) cc_final: 0.8174 (p) REVERT: I 115 ILE cc_start: 0.6978 (OUTLIER) cc_final: 0.6761 (mt) REVERT: I 128 LYS cc_start: 0.7917 (ttpt) cc_final: 0.7439 (ttpt) REVERT: I 167 ASP cc_start: 0.7669 (t0) cc_final: 0.7345 (t0) REVERT: I 208 THR cc_start: 0.8097 (OUTLIER) cc_final: 0.7816 (p) REVERT: I 240 GLU cc_start: 0.2416 (OUTLIER) cc_final: 0.1133 (tp30) REVERT: J 395 HIS cc_start: 0.7437 (t70) cc_final: 0.6854 (t70) REVERT: J 490 GLN cc_start: 0.7917 (mm-40) cc_final: 0.7660 (mm-40) REVERT: J 498 GLU cc_start: 0.7473 (OUTLIER) cc_final: 0.7243 (pm20) REVERT: J 522 LYS cc_start: 0.8153 (tttp) cc_final: 0.7876 (tttp) REVERT: J 546 SER cc_start: 0.8188 (p) cc_final: 0.7957 (p) REVERT: J 547 ASP cc_start: 0.7816 (m-30) cc_final: 0.7555 (m-30) REVERT: J 548 MET cc_start: 0.7441 (ptt) cc_final: 0.7200 (ptt) REVERT: J 658 MET cc_start: 0.8054 (tmm) cc_final: 0.7696 (ttp) REVERT: K 860 GLU cc_start: 0.7197 (OUTLIER) cc_final: 0.6755 (mp0) REVERT: K 890 ASP cc_start: 0.8191 (t0) cc_final: 0.7823 (t70) REVERT: K 910 PHE cc_start: 0.8195 (OUTLIER) cc_final: 0.7959 (m-80) REVERT: K 914 GLU cc_start: 0.7766 (mp0) cc_final: 0.7246 (mp0) REVERT: K 1056 LYS cc_start: 0.8020 (mmtp) cc_final: 0.7602 (mttp) REVERT: K 1069 LYS cc_start: 0.8290 (ttpt) cc_final: 0.7990 (mtpp) REVERT: K 1093 VAL cc_start: 0.8609 (OUTLIER) cc_final: 0.8368 (p) REVERT: K 1136 LYS cc_start: 0.7798 (mttp) cc_final: 0.7251 (mtpp) REVERT: K 1196 GLU cc_start: 0.7297 (mp0) cc_final: 0.6898 (mp0) REVERT: K 1248 CYS cc_start: 0.8243 (t) cc_final: 0.7634 (t) outliers start: 156 outliers final: 132 residues processed: 792 average time/residue: 0.3642 time to fit residues: 449.7527 Evaluate side-chains 839 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 146 poor density : 693 time to evaluate : 2.607 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 113 MET Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 201 GLN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain B residue 383 PHE Chi-restraints excluded: chain B residue 418 VAL Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 498 GLU Chi-restraints excluded: chain B residue 514 LEU Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 551 ASN Chi-restraints excluded: chain B residue 556 GLU Chi-restraints excluded: chain B residue 572 SER Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 605 GLU Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 623 HIS Chi-restraints excluded: chain B residue 625 THR Chi-restraints excluded: chain B residue 653 VAL Chi-restraints excluded: chain B residue 659 GLU Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 688 VAL Chi-restraints excluded: chain B residue 708 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain B residue 718 CYS Chi-restraints excluded: chain B residue 727 LYS Chi-restraints excluded: chain B residue 748 CYS Chi-restraints excluded: chain C residue 848 VAL Chi-restraints excluded: chain C residue 857 LEU Chi-restraints excluded: chain C residue 870 VAL Chi-restraints excluded: chain C residue 916 THR Chi-restraints excluded: chain C residue 949 ARG Chi-restraints excluded: chain C residue 975 GLN Chi-restraints excluded: chain C residue 986 THR Chi-restraints excluded: chain C residue 1002 GLN Chi-restraints excluded: chain C residue 1025 SER Chi-restraints excluded: chain C residue 1032 THR Chi-restraints excluded: chain C residue 1046 VAL Chi-restraints excluded: chain C residue 1105 ILE Chi-restraints excluded: chain C residue 1107 GLU Chi-restraints excluded: chain C residue 1115 THR Chi-restraints excluded: chain C residue 1116 CYS Chi-restraints excluded: chain C residue 1117 THR Chi-restraints excluded: chain C residue 1156 GLU Chi-restraints excluded: chain C residue 1163 THR Chi-restraints excluded: chain C residue 1168 THR Chi-restraints excluded: chain C residue 1169 LEU Chi-restraints excluded: chain C residue 1222 LEU Chi-restraints excluded: chain C residue 1232 LEU Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain E residue 129 VAL Chi-restraints excluded: chain E residue 249 VAL Chi-restraints excluded: chain E residue 258 ARG Chi-restraints excluded: chain F residue 355 CYS Chi-restraints excluded: chain F residue 363 SER Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain F residue 383 PHE Chi-restraints excluded: chain F residue 409 GLU Chi-restraints excluded: chain F residue 459 ARG Chi-restraints excluded: chain F residue 498 GLU Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 532 TYR Chi-restraints excluded: chain F residue 551 ASN Chi-restraints excluded: chain F residue 589 ILE Chi-restraints excluded: chain F residue 623 HIS Chi-restraints excluded: chain F residue 689 GLN Chi-restraints excluded: chain F residue 708 LEU Chi-restraints excluded: chain F residue 718 CYS Chi-restraints excluded: chain F residue 722 VAL Chi-restraints excluded: chain G residue 852 SER Chi-restraints excluded: chain G residue 857 LEU Chi-restraints excluded: chain G residue 870 VAL Chi-restraints excluded: chain G residue 875 VAL Chi-restraints excluded: chain G residue 910 PHE Chi-restraints excluded: chain G residue 923 VAL Chi-restraints excluded: chain G residue 947 LYS Chi-restraints excluded: chain G residue 975 GLN Chi-restraints excluded: chain G residue 986 THR Chi-restraints excluded: chain G residue 1024 GLU Chi-restraints excluded: chain G residue 1040 SER Chi-restraints excluded: chain G residue 1044 VAL Chi-restraints excluded: chain G residue 1046 VAL Chi-restraints excluded: chain G residue 1107 GLU Chi-restraints excluded: chain G residue 1156 GLU Chi-restraints excluded: chain G residue 1163 THR Chi-restraints excluded: chain G residue 1181 VAL Chi-restraints excluded: chain G residue 1185 CYS Chi-restraints excluded: chain G residue 1194 SER Chi-restraints excluded: chain G residue 1240 ILE Chi-restraints excluded: chain G residue 1244 VAL Chi-restraints excluded: chain I residue 113 MET Chi-restraints excluded: chain I residue 115 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 147 LYS Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 221 ARG Chi-restraints excluded: chain I residue 233 ILE Chi-restraints excluded: chain I residue 240 GLU Chi-restraints excluded: chain I residue 249 VAL Chi-restraints excluded: chain I residue 252 ASN Chi-restraints excluded: chain J residue 341 VAL Chi-restraints excluded: chain J residue 345 THR Chi-restraints excluded: chain J residue 384 SER Chi-restraints excluded: chain J residue 389 ILE Chi-restraints excluded: chain J residue 450 ASP Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 498 GLU Chi-restraints excluded: chain J residue 507 ASP Chi-restraints excluded: chain J residue 525 VAL Chi-restraints excluded: chain J residue 616 THR Chi-restraints excluded: chain J residue 623 HIS Chi-restraints excluded: chain J residue 644 THR Chi-restraints excluded: chain J residue 647 VAL Chi-restraints excluded: chain J residue 709 LEU Chi-restraints excluded: chain J residue 722 VAL Chi-restraints excluded: chain J residue 730 THR Chi-restraints excluded: chain J residue 744 LEU Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 850 GLU Chi-restraints excluded: chain K residue 857 LEU Chi-restraints excluded: chain K residue 858 ASN Chi-restraints excluded: chain K residue 860 GLU Chi-restraints excluded: chain K residue 868 THR Chi-restraints excluded: chain K residue 870 VAL Chi-restraints excluded: chain K residue 910 PHE Chi-restraints excluded: chain K residue 923 VAL Chi-restraints excluded: chain K residue 958 THR Chi-restraints excluded: chain K residue 969 VAL Chi-restraints excluded: chain K residue 986 THR Chi-restraints excluded: chain K residue 1024 GLU Chi-restraints excluded: chain K residue 1043 MET Chi-restraints excluded: chain K residue 1053 SER Chi-restraints excluded: chain K residue 1093 VAL Chi-restraints excluded: chain K residue 1107 GLU Chi-restraints excluded: chain K residue 1122 THR Chi-restraints excluded: chain K residue 1158 THR Chi-restraints excluded: chain K residue 1163 THR Chi-restraints excluded: chain K residue 1181 VAL Chi-restraints excluded: chain K residue 1185 CYS Chi-restraints excluded: chain K residue 1212 VAL Chi-restraints excluded: chain K residue 1213 VAL Chi-restraints excluded: chain K residue 1217 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 142 optimal weight: 1.9990 chunk 107 optimal weight: 5.9990 chunk 233 optimal weight: 4.9990 chunk 10 optimal weight: 1.9990 chunk 53 optimal weight: 2.9990 chunk 175 optimal weight: 1.9990 chunk 56 optimal weight: 4.9990 chunk 105 optimal weight: 6.9990 chunk 249 optimal weight: 2.9990 chunk 27 optimal weight: 4.9990 chunk 185 optimal weight: 1.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 503 HIS ** J 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 847 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3260 r_free = 0.3260 target = 0.105473 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3018 r_free = 0.3018 target = 0.090393 restraints weight = 40469.944| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3065 r_free = 0.3065 target = 0.093268 restraints weight = 18427.228| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3095 r_free = 0.3095 target = 0.095117 restraints weight = 10319.660| |-----------------------------------------------------------------------------| r_work (final): 0.3052 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7539 moved from start: 0.2766 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 25185 Z= 0.279 Angle : 0.642 14.358 34278 Z= 0.318 Chirality : 0.046 0.592 3843 Planarity : 0.005 0.054 4416 Dihedral : 4.708 48.128 3729 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 6.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Rotamer: Outliers : 5.77 % Allowed : 28.83 % Favored : 65.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.15), residues: 3141 helix: 2.20 (0.28), residues: 348 sheet: -0.02 (0.17), residues: 924 loop : -1.10 (0.14), residues: 1869 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP I 251 HIS 0.009 0.001 HIS J 503 PHE 0.037 0.002 PHE K1235 TYR 0.028 0.002 TYR K 952 ARG 0.010 0.000 ARG J 604 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6282 Ramachandran restraints generated. 3141 Oldfield, 0 Emsley, 3141 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 841 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 155 poor density : 686 time to evaluate : 2.835 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 128 LYS cc_start: 0.8632 (mppt) cc_final: 0.8346 (mppt) REVERT: A 139 LYS cc_start: 0.7783 (mmmt) cc_final: 0.7314 (mmmt) REVERT: A 152 ASN cc_start: 0.8734 (t0) cc_final: 0.8430 (t0) REVERT: A 183 LYS cc_start: 0.7954 (tptp) cc_final: 0.7318 (tptp) REVERT: B 343 LYS cc_start: 0.8234 (mptt) cc_final: 0.7728 (ttpt) REVERT: B 345 THR cc_start: 0.8568 (m) cc_final: 0.8103 (p) REVERT: B 396 ASP cc_start: 0.8202 (t0) cc_final: 0.7782 (t0) REVERT: B 430 MET cc_start: 0.7618 (tmm) cc_final: 0.6937 (tmm) REVERT: B 490 GLN cc_start: 0.7812 (mm-40) cc_final: 0.7503 (mm110) REVERT: B 492 THR cc_start: 0.8396 (m) cc_final: 0.7895 (p) REVERT: B 545 ASN cc_start: 0.8410 (t0) cc_final: 0.8097 (t0) REVERT: B 626 LEU cc_start: 0.8457 (tp) cc_final: 0.8244 (tt) REVERT: B 699 THR cc_start: 0.7931 (t) cc_final: 0.7600 (p) REVERT: C 854 GLU cc_start: 0.7487 (mt-10) cc_final: 0.7104 (mt-10) REVERT: C 867 LYS cc_start: 0.8458 (OUTLIER) cc_final: 0.8042 (pttm) REVERT: C 890 ASP cc_start: 0.8370 (t0) cc_final: 0.7667 (t70) REVERT: C 920 GLU cc_start: 0.7590 (pm20) cc_final: 0.7331 (pm20) REVERT: C 949 ARG cc_start: 0.8225 (OUTLIER) cc_final: 0.7937 (ttm-80) REVERT: C 1022 THR cc_start: 0.8168 (m) cc_final: 0.7840 (t) REVERT: C 1090 ASN cc_start: 0.8382 (m-40) cc_final: 0.8090 (m110) REVERT: C 1117 THR cc_start: 0.7991 (OUTLIER) cc_final: 0.7627 (p) REVERT: C 1131 LEU cc_start: 0.8235 (pp) cc_final: 0.7937 (pt) REVERT: C 1216 ASP cc_start: 0.7704 (t0) cc_final: 0.7456 (t0) REVERT: C 1222 LEU cc_start: 0.7762 (OUTLIER) cc_final: 0.7523 (mt) REVERT: E 177 MET cc_start: 0.7846 (mpp) cc_final: 0.7369 (mpp) REVERT: E 234 VAL cc_start: 0.8359 (p) cc_final: 0.8021 (m) REVERT: F 354 ASP cc_start: 0.7680 (t0) cc_final: 0.7458 (t0) REVERT: F 396 ASP cc_start: 0.8149 (t0) cc_final: 0.7437 (t0) REVERT: F 399 LYS cc_start: 0.8634 (mmtt) cc_final: 0.8075 (mmtp) REVERT: F 459 ARG cc_start: 0.8501 (OUTLIER) cc_final: 0.8072 (ptp-170) REVERT: F 492 THR cc_start: 0.8458 (m) cc_final: 0.8006 (p) REVERT: F 557 GLN cc_start: 0.7793 (mm110) cc_final: 0.7466 (mt0) REVERT: F 586 LYS cc_start: 0.8257 (mtpt) cc_final: 0.8055 (mtmm) REVERT: F 634 GLU cc_start: 0.7231 (tp30) cc_final: 0.6894 (tp30) REVERT: F 729 LEU cc_start: 0.8524 (tp) cc_final: 0.8179 (tt) REVERT: F 740 VAL cc_start: 0.7986 (p) cc_final: 0.7773 (m) REVERT: G 819 SER cc_start: 0.8390 (m) cc_final: 0.8071 (p) REVERT: G 853 LEU cc_start: 0.7886 (tt) cc_final: 0.7685 (tt) REVERT: G 869 VAL cc_start: 0.8337 (t) cc_final: 0.8008 (m) REVERT: G 870 VAL cc_start: 0.8370 (OUTLIER) cc_final: 0.8137 (m) REVERT: G 903 MET cc_start: 0.7821 (ttt) cc_final: 0.7397 (mtp) REVERT: G 970 THR cc_start: 0.8737 (t) cc_final: 0.8517 (m) REVERT: G 986 THR cc_start: 0.8456 (OUTLIER) cc_final: 0.8151 (p) REVERT: I 115 ILE cc_start: 0.7231 (OUTLIER) cc_final: 0.7000 (mt) REVERT: I 128 LYS cc_start: 0.8072 (ttpt) cc_final: 0.7551 (ttpt) REVERT: I 167 ASP cc_start: 0.7764 (t0) cc_final: 0.7451 (t0) REVERT: I 208 THR cc_start: 0.8120 (OUTLIER) cc_final: 0.7724 (p) REVERT: I 240 GLU cc_start: 0.2072 (OUTLIER) cc_final: 0.0932 (tp30) REVERT: J 395 HIS cc_start: 0.7509 (t70) cc_final: 0.6886 (t70) REVERT: J 490 GLN cc_start: 0.7969 (mm-40) cc_final: 0.7671 (mm-40) REVERT: J 498 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.7252 (pm20) REVERT: J 522 LYS cc_start: 0.8025 (tttp) cc_final: 0.7762 (tttp) REVERT: J 546 SER cc_start: 0.8259 (p) cc_final: 0.8016 (p) REVERT: J 547 ASP cc_start: 0.7877 (m-30) cc_final: 0.7606 (m-30) REVERT: J 658 MET cc_start: 0.8039 (tmm) cc_final: 0.7798 (ttp) REVERT: J 744 LEU cc_start: 0.8218 (OUTLIER) cc_final: 0.7984 (mp) REVERT: K 860 GLU cc_start: 0.7249 (OUTLIER) cc_final: 0.6726 (mp0) REVERT: K 890 ASP cc_start: 0.8197 (t0) cc_final: 0.7815 (t70) REVERT: K 910 PHE cc_start: 0.8222 (OUTLIER) cc_final: 0.7782 (m-80) REVERT: K 1056 LYS cc_start: 0.7931 (mmtp) cc_final: 0.7521 (mttp) REVERT: K 1069 LYS cc_start: 0.8244 (ttpt) cc_final: 0.7929 (mtpp) REVERT: K 1093 VAL cc_start: 0.8530 (OUTLIER) cc_final: 0.8290 (p) REVERT: K 1115 THR cc_start: 0.8178 (OUTLIER) cc_final: 0.7620 (p) REVERT: K 1136 LYS cc_start: 0.7777 (mttp) cc_final: 0.7162 (mtpp) REVERT: K 1196 GLU cc_start: 0.7349 (mp0) cc_final: 0.6871 (mp0) REVERT: K 1248 CYS cc_start: 0.8247 (t) cc_final: 0.7603 (t) outliers start: 155 outliers final: 133 residues processed: 779 average time/residue: 0.3597 time to fit residues: 437.7835 Evaluate side-chains 831 residues out of total 2685 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 149 poor density : 682 time to evaluate : 2.701 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 113 MET Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 165 LYS Chi-restraints excluded: chain A residue 201 GLN Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain B residue 383 PHE Chi-restraints excluded: chain B residue 418 VAL Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 493 THR Chi-restraints excluded: chain B residue 498 GLU Chi-restraints excluded: chain B residue 514 LEU Chi-restraints excluded: chain B residue 541 VAL Chi-restraints excluded: chain B residue 551 ASN Chi-restraints excluded: chain B residue 556 GLU Chi-restraints excluded: chain B residue 572 SER Chi-restraints excluded: chain B residue 589 ILE Chi-restraints excluded: chain B residue 605 GLU Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 623 HIS Chi-restraints excluded: chain B residue 625 THR Chi-restraints excluded: chain B residue 653 VAL Chi-restraints excluded: chain B residue 676 THR Chi-restraints excluded: chain B residue 688 VAL Chi-restraints excluded: chain B residue 708 LEU Chi-restraints excluded: chain B residue 711 LEU Chi-restraints excluded: chain B residue 718 CYS Chi-restraints excluded: chain B residue 727 LYS Chi-restraints excluded: chain B residue 748 CYS Chi-restraints excluded: chain C residue 848 VAL Chi-restraints excluded: chain C residue 857 LEU Chi-restraints excluded: chain C residue 867 LYS Chi-restraints excluded: chain C residue 870 VAL Chi-restraints excluded: chain C residue 916 THR Chi-restraints excluded: chain C residue 949 ARG Chi-restraints excluded: chain C residue 975 GLN Chi-restraints excluded: chain C residue 986 THR Chi-restraints excluded: chain C residue 1002 GLN Chi-restraints excluded: chain C residue 1025 SER Chi-restraints excluded: chain C residue 1046 VAL Chi-restraints excluded: chain C residue 1105 ILE Chi-restraints excluded: chain C residue 1107 GLU Chi-restraints excluded: chain C residue 1115 THR Chi-restraints excluded: chain C residue 1116 CYS Chi-restraints excluded: chain C residue 1117 THR Chi-restraints excluded: chain C residue 1156 GLU Chi-restraints excluded: chain C residue 1163 THR Chi-restraints excluded: chain C residue 1168 THR Chi-restraints excluded: chain C residue 1169 LEU Chi-restraints excluded: chain C residue 1212 VAL Chi-restraints excluded: chain C residue 1222 LEU Chi-restraints excluded: chain C residue 1232 LEU Chi-restraints excluded: chain C residue 1242 VAL Chi-restraints excluded: chain E residue 129 VAL Chi-restraints excluded: chain E residue 249 VAL Chi-restraints excluded: chain E residue 258 ARG Chi-restraints excluded: chain F residue 355 CYS Chi-restraints excluded: chain F residue 363 SER Chi-restraints excluded: chain F residue 373 GLU Chi-restraints excluded: chain F residue 383 PHE Chi-restraints excluded: chain F residue 459 ARG Chi-restraints excluded: chain F residue 498 GLU Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 514 LEU Chi-restraints excluded: chain F residue 532 TYR Chi-restraints excluded: chain F residue 551 ASN Chi-restraints excluded: chain F residue 589 ILE Chi-restraints excluded: chain F residue 623 HIS Chi-restraints excluded: chain F residue 689 GLN Chi-restraints excluded: chain F residue 708 LEU Chi-restraints excluded: chain F residue 718 CYS Chi-restraints excluded: chain F residue 722 VAL Chi-restraints excluded: chain G residue 852 SER Chi-restraints excluded: chain G residue 857 LEU Chi-restraints excluded: chain G residue 870 VAL Chi-restraints excluded: chain G residue 875 VAL Chi-restraints excluded: chain G residue 910 PHE Chi-restraints excluded: chain G residue 923 VAL Chi-restraints excluded: chain G residue 947 LYS Chi-restraints excluded: chain G residue 975 GLN Chi-restraints excluded: chain G residue 986 THR Chi-restraints excluded: chain G residue 1024 GLU Chi-restraints excluded: chain G residue 1040 SER Chi-restraints excluded: chain G residue 1044 VAL Chi-restraints excluded: chain G residue 1107 GLU Chi-restraints excluded: chain G residue 1156 GLU Chi-restraints excluded: chain G residue 1163 THR Chi-restraints excluded: chain G residue 1181 VAL Chi-restraints excluded: chain G residue 1185 CYS Chi-restraints excluded: chain G residue 1194 SER Chi-restraints excluded: chain G residue 1240 ILE Chi-restraints excluded: chain G residue 1244 VAL Chi-restraints excluded: chain G residue 1248 CYS Chi-restraints excluded: chain I residue 113 MET Chi-restraints excluded: chain I residue 115 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 147 LYS Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 221 ARG Chi-restraints excluded: chain I residue 233 ILE Chi-restraints excluded: chain I residue 240 GLU Chi-restraints excluded: chain I residue 249 VAL Chi-restraints excluded: chain I residue 252 ASN Chi-restraints excluded: chain J residue 341 VAL Chi-restraints excluded: chain J residue 345 THR Chi-restraints excluded: chain J residue 384 SER Chi-restraints excluded: chain J residue 389 ILE Chi-restraints excluded: chain J residue 450 ASP Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 498 GLU Chi-restraints excluded: chain J residue 503 HIS Chi-restraints excluded: chain J residue 507 ASP Chi-restraints excluded: chain J residue 525 VAL Chi-restraints excluded: chain J residue 531 LYS Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 616 THR Chi-restraints excluded: chain J residue 623 HIS Chi-restraints excluded: chain J residue 644 THR Chi-restraints excluded: chain J residue 647 VAL Chi-restraints excluded: chain J residue 709 LEU Chi-restraints excluded: chain J residue 722 VAL Chi-restraints excluded: chain J residue 730 THR Chi-restraints excluded: chain J residue 744 LEU Chi-restraints excluded: chain K residue 825 VAL Chi-restraints excluded: chain K residue 857 LEU Chi-restraints excluded: chain K residue 858 ASN Chi-restraints excluded: chain K residue 860 GLU Chi-restraints excluded: chain K residue 868 THR Chi-restraints excluded: chain K residue 870 VAL Chi-restraints excluded: chain K residue 910 PHE Chi-restraints excluded: chain K residue 923 VAL Chi-restraints excluded: chain K residue 958 THR Chi-restraints excluded: chain K residue 969 VAL Chi-restraints excluded: chain K residue 986 THR Chi-restraints excluded: chain K residue 1024 GLU Chi-restraints excluded: chain K residue 1043 MET Chi-restraints excluded: chain K residue 1053 SER Chi-restraints excluded: chain K residue 1093 VAL Chi-restraints excluded: chain K residue 1107 GLU Chi-restraints excluded: chain K residue 1115 THR Chi-restraints excluded: chain K residue 1122 THR Chi-restraints excluded: chain K residue 1158 THR Chi-restraints excluded: chain K residue 1163 THR Chi-restraints excluded: chain K residue 1181 VAL Chi-restraints excluded: chain K residue 1185 CYS Chi-restraints excluded: chain K residue 1212 VAL Chi-restraints excluded: chain K residue 1213 VAL Chi-restraints excluded: chain K residue 1217 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 241 optimal weight: 1.9990 chunk 15 optimal weight: 4.9990 chunk 65 optimal weight: 1.9990 chunk 70 optimal weight: 1.9990 chunk 249 optimal weight: 1.9990 chunk 196 optimal weight: 6.9990 chunk 27 optimal weight: 3.9990 chunk 305 optimal weight: 6.9990 chunk 216 optimal weight: 0.8980 chunk 135 optimal weight: 7.9990 chunk 8 optimal weight: 5.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 490 GLN J 569 GLN K 847 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.107485 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3048 r_free = 0.3048 target = 0.092166 restraints weight = 40219.329| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3095 r_free = 0.3095 target = 0.095117 restraints weight = 17995.214| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3126 r_free = 0.3126 target = 0.097028 restraints weight = 10044.729| |-----------------------------------------------------------------------------| r_work (final): 0.3100 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7587 moved from start: 0.2799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 25185 Z= 0.239 Angle : 0.631 13.824 34278 Z= 0.312 Chirality : 0.045 0.576 3843 Planarity : 0.005 0.053 4416 Dihedral : 4.660 48.109 3729 Min Nonbonded Distance : 2.219 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.88 % Favored : 96.12 % Rotamer: Outliers : 5.70 % Allowed : 29.12 % Favored : 65.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.99 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.15), residues: 3141 helix: 2.23 (0.28), residues: 348 sheet: -0.01 (0.17), residues: 924 loop : -1.06 (0.14), residues: 1869 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP I 251 HIS 0.013 0.001 HIS J 503 PHE 0.037 0.001 PHE K1235 TYR 0.028 0.001 TYR K 952 ARG 0.008 0.000 ARG J 604 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10788.67 seconds wall clock time: 195 minutes 24.21 seconds (11724.21 seconds total)